Investigations into the Early Life History of Naturally Spring Chinook Salmon in the Grande Ronde River Basin : Fish Research Project Oregon : Annual Progress Report Project Period 1 September 1997 to 31 August 1998.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keefe, MaryLouise; Tranquilli, J. Vincent

1998-01-01

We determined migration timing and abundance of juvenile spring chinook salmon from three populations in the Grande Ronde River basin. We estimated 6,716 juvenile chinook salmon left upper rearing areas of the Grande Ronde River from July 1997 to June 1998; approximately 6% of the migrants left in summer, 29% in fall, 2% in winter, and 63% in spring. We estimated 8,763 juvenile chinook salmon left upper rearing areas of Catherine Creek from July 1997 to June 1998; approximately 12% of the migrants left in summer, 37% in fall, 21% in winter, and 29% in spring. We estimated 8,859 juvenilemore » chinook salmon left the Grande Ronde Valley, located below the upper rearing areas in Catherine Creek and the Grande Ronde River, from October 1997 to June 1998; approximately 99% of the migrants left in spring. We estimated 15,738 juvenile chinook salmon left upper rearing areas of the Lostine River from July 1997 to April 1998; approximately 3% of the migrants left in summer, 61% in fall, 2% in winter, and 34% in spring. We estimated 22,754 juvenile spring chinook salmon left the Wallowa Valley, located below the mouth of the Lostine River, from September 1997 to April 1998; approximately 55% of the migrants left in fall, 5% in winter, and 40% in spring. Juvenile chinook salmon PIT-tagged on the upper Grande Ronde River were detected at Lower Granite Dam from 4 April to 26 June 1998, with a median passage date of 1 May. PIT-tagged salmon from Catherine Creek were detected at Lower Granite Dam from 3 April to 26 June 1998, with a median passage date of 8 May. PIT-tagged salmon from the Lostine River were detected at Lower Granite Dam from 31 March through 26 May 1998, with a median passage date of 28 April. Juveniles tagged as they left the upper rearing areas of the Grande Ronde and Lostine rivers in fall and that overwintered in areas downstream were detected in the hydrosystem at a higher rate than fish tagged during winter in the upper rearing areas, indicating a higher overwinter survival in the downstream areas. Fish from Catherine Creek showed no difference in detection rates between the fall and winter tag groups, indicating similar overwinter survival in the upper and lower rearing areas. Chinook salmon parr were generally associated with low velocity habitat types during winter in Catherine Creek, and both winter and summer in the Lostine River. In summer 1997, we PIT-tagged parr on Catherine Creek and the Minam and Imnaha rivers in order to monitor their subsequent migration as smolts through the Snake and Columbia River hydrosystem. We found significant differences among populations in smolt migration timing at Lower Granite Dam in 1998. Fish from Catherine Creek and the Minam and Imnaha rivers were detected in the hydrosystem at rates of 16.4, 20.5, and 28.1%, respectively. In 1998, we estimated parr abundance and the number of parr produced per redd in Catherine Creek and the Lostine River. We estimated that 429 mature, age 1+ male parr and 13,222 immature, age 0+ parr were present in Catherine Creek in August. An average of 29 mature, age 1+ male parr and 287 immature, age 0+ parr were produced from each redd constructed in 1996 and 1997, respectively. We estimated that 75 mature, age 1+ male parr and 40,748 immature, age 0+ parr were present in the Lostine River in August. An average of 3 mature, age 1+ male parr and 832 immature, age 0+ parr were produced from each redd constructed in 1996 and 1997, respectively. For every anadromous female spawner in Catherine Creek and the Lostine River in 1998, there were an estimated 13 and 3 mature male parr, respectively.« less

A Virtual Instrument Panel and Serial Interface for the Parr 1672 Thermometer

ERIC Educational Resources Information Center

Salter, Gail; Range, Kevin; Salter, Carl

2005-01-01

The various features of a Visual Basic Program, which implements the 1672 Parr thermometer are described. The program permits remote control of the calorimetry experiment and also provides control for the flow of data and for file storage.

Advanced Image Exploitation Aids.

DTIC Science & Technology

1980-03-01

PARrS R: RIVERSIDE, RED S: SUNDAY, SATURDAY, SPACESHIP, SUN, SKATEBOARD , SAN FRANCISCO, SKYLAB, SNOWMOBILE, SKI-LIFT, SAILBOAT T: TUESDAY, THRUSDAY, TRUCK...detect any sign of life. On Friday of last week, a purple skateboard was sent to Riverside to be repaired. On Monday of this week, a yellow unicycle went

Monitoring the Migrations of Wild Snake River Spring/Summer Chinook Salmon Juveniles, 2007-2008

DOE Office of Scientific and Technical Information (OSTI.GOV)

Achord, Stephen; Sandford, Benjamin P.; Hockersmith, Eric E.

2009-07-09

This report provides results from an ongoing project to monitor the migration behavior and survival of wild juvenile spring/summer Chinook salmon in the Snake River Basin. Data reported is from detections of PIT tagged fish during late summer 2007 through mid-2008. Fish were tagged in summer 2007 by the National Marine Fisheries Service (NMFS) in Idaho and by the Oregon Department of Fish and Wildlife (ODFW) in Oregon. Our analyses include migration behavior and estimated survival of fish at instream PIT-tag monitors and arrival timing and estimated survival to Lower Granite Dam. Principal results from tagging and interrogation during 2007-2008more » are: (1) In July and August 2007, we PIT tagged and released 7,390 wild Chinook salmon parr in 12 Idaho streams or sample areas. (2) Overall observed mortality from collection, handling, tagging, and after a 24-hour holding period was 1.4%. (3) Of the 2,524 Chinook salmon parr PIT tagged and released in Valley Creek in summer 2007, 218 (8.6%) were detected at two instream PIT-tag monitoring systems in lower Valley Creek from late summer 2007 to the following spring 2008. Of these, 71.6% were detected in late summer/fall, 11.9% in winter, and 16.5% in spring. Estimated parr-to-smolt survival to Lower Granite Dam was 15.5% for the late summer/fall group, 48.0% for the winter group, and 58.5% for the spring group. Based on detections at downstream dams, the overall efficiency of VC1 (upper) or VC2 (lower) Valley Creek monitors for detecting these fish was 21.1%. Using this VC1 or VC2 efficiency, an estimated 40.8% of all summer-tagged parr survived to move out of Valley Creek, and their estimated survival from that point to Lower Granite Dam was 26.5%. Overall estimated parr-to-smolt survival for all summer-tagged parr from this stream at the dam was 12.1%. Development and improvement of instream PIT-tag monitoring systems continued throughout 2007 and 2008. (4) Testing of PIT-tag antennas in lower Big Creek during 2007-2008 showed these antennas (and anchoring method) are not adequate to withstand high spring flows in this drainage. Future plans involve removing these antennas before high spring flows. (5) At Little Goose Dam in 2008, length and/or weight were taken on 505 recaptured fish from 12 Idaho stream populations. Fish had grown an average of 40.1 mm in length and 10.6 g in weight over an average of 288 d. Their mean condition factor declined from 1.25 at release (parr) to 1.05 at recapture (smolt). (6) Mean release lengths for detected fish were significantly larger than for fish not detected the following spring and summer (P < 0.0001). (7) Fish that migrated through Lower Granite Dam in April and May were significantly larger at release than fish that migrated after May (P < 0.0001) (only 12 fish migrated after May). (8) In 2008, peak detections at Lower Granite Dam of parr tagged during summer 2007 (from the 12 stream populations in Idaho and 4 streams in Oregon) occurred during moderate flows of 87.5 kcfs on 7 May and high flows of 197.3 kcfs on 20 May. The 10th, 50th, and 90th percentile passage occurred on 30 April, 11 May, and 23 May, respectively. (9) In 2007-2008, estimated parr-to-smolt survival to Lower Granite Dam for Idaho and Oregon streams (combined) averaged 19.4% (range 6.2-38.4% depending on stream of origin). In Idaho streams the estimated parr-to-smolt survival averaged 21.0%. This survival was the second highest since 1993 for Idaho streams. Relative parr densities were lower in 2007 (2.4 parr/100 m2) than in all previous years since 2000. In 2008, we observed low-to-moderate flows prior to mid-May and relatively cold weather conditions throughout the spring migration season. These conditions moved half of the fish through Lower Granite Dam prior to mid-May; then high flows moved 50 to 90% of the fish through the dam in only 12 days. Clearly, complex interrelationships of several factors drive the annual migrational timing of the stocks.« less

Reproductive performance of alternative male phenotypes of growth hormone transgenic Atlantic salmon (Salmo salar)

PubMed Central

Moreau, Darek T R; Conway, Corinne; Fleming, Ian A

2011-01-01

Growth hormone (GH) transgenic Atlantic salmon (Salmo salar) is one of the first transgenic animals being considered for commercial farming, yet ecological and genetic concerns remain should they enter the wild and interact reproductively with wild fish. Here, we provide the first empirical data reporting on the breeding performance of GH transgenic Atlantic salmon males, including that of an alternative male reproductive phenotype (i.e. small, precocially mature parr), in pair-wise competitive trials within a naturalised stream mesocosm. Wild anadromous (i.e. large, migratory) males outperformed captively reared transgenic counterparts in terms of nest fidelity, quivering frequency and spawn participation. Similarly, despite displaying less aggression, captively reared nontransgenic mature parr were superior competitors to their transgenic counterparts in terms of nest fidelity and spawn participation. Moreover, nontransgenic parr had higher overall fertilisation success than transgenic parr, and their offspring were represented in more spawning trials. Although transgenic males displayed reduced breeding performance relative to nontransgenics, both male reproductive phenotypes demonstrated the ability to participate in natural spawning events and thus have the potential to contribute genes to subsequent generations. PMID:25568019

Hormonal regulation of lipid metabolism in developing coho salmon, Oncorhynchus kisutch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheridan, M.A.

1985-01-01

Lipid metabolism in juvenile coho salmon is characterized, and adaptive changes in lipid mobilization are described in relation to development and hormonal influences. The rates of lipogenesis and lipolysis were determined in selected tissues of juvenile salmon during the period of seawater preadaptive development (smoltification). Neutral lipid (sterol) and fatty acid synthesis in the liver and mesenteric fat was measured by tritium incorporation. Fatty acid synthesis in the liver and mesenteric fat decreased by 88% and 81%, respectively, between late February (parr) and early June (smolt). To assess the role of hormones in smoltification-associated lipid depletion, growth hormone, prolactin, thyroxinmore » and cortisol were administered in vivo early in development (parr) to determine if any of these factors could initiate the metabolic responses normally seen later in development (smolt). Growth hormone stimulated lipid mobilization from coho salmon parr. Prolactin strongly stimulated lipid mobilization in coho parr. Thyroxin and cortisol also stimulated lipid mobilization for coho salmon parr. The direct effect of hormones was studied by in vitro pH-stat incubation of liver slices. These data suggest that norepinephrine stimulates fatty acid release via ..beta..-adrenergic pathways. Somatostatin and its partial analogue from the fish caudal neurosecretory system, urotensin II, also affect lipid mobilization. These results establish the presence of hormone-sensitive lipase in salmon liver and suggest that the regulation of lipid metabolism in salmon involves both long-acting and short-acting hormonal agents.« less

Skeletal muscle protease activities in the early growth and development of wild Atlantic salmon (Salmo salar L.).

PubMed

Lysenko, Liudmila A; Kantserova, Nadezda P; Kaivarainen, Elena I; Krupnova, Marina Yu; Nemova, Nina N

2017-09-01

Growth-related dynamics of intracellular protease activities in four year classes of the Atlantic salmon (Salmo salar L. 1758) parr and smolts inhabiting salmon rivers of northwestern Russia (the White Sea basin) were studied. Cathepsin B, cathepsin D, proteasome, and calpain activities in the skeletal muscles of salmon were assessed to investigate their relative contribution to the total protein degradation as well as to young fish growth process. It was confirmed that calpain activity dominates in salmon muscles while proteasome plays a minor role, in contrast to terrestrial vertebrates. Calpain and proteasome activities were maximal at the early post-larval stage (in parrs 0+) and declined with age (parrs 1+ through 2+) dropping to the lowest level in salmon smolts. Annual growth increments and proteolytic activities of calpains and proteasome in the muscles of salmon juveniles changed with age in an orchestrated manner, while lysosomal cathepsin activities increased with age. Comparing protease activities and growth increments in salmon parr and smolts we suggested that the partial suppression of the protein degradation could be a mechanism stimulating efficient growth in smoltifying salmon. Growth and smoltification-related dynamics of protease activities was quite similar in salmon populations from studied spawning rivers, such as Varzuga and Indera; however, some habitat-related differences were observed. Growth increments and protease activities varied in salmon parr 0+ (but not on later ages) inhabiting either main rivers or small tributaries apparently due to habitat difference on the resources for fish growth. Copyright © 2017 Elsevier Inc. All rights reserved.

Monitoring the Migrations of Wild Snake River Spring/Summer Chinook Salmon Juveniles, 2007-2008 Report of Research.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Achord, Stephen; Sandford, Benjamin P.; Hockersmith, Eric E.

2009-05-26

This report provides results from an ongoing project to monitor the migration behavior and survival of wild juvenile spring/summer Chinook salmon in the Snake River Basin. Data reported is from detections of PIT tagged fish during late summer 2007 through mid-2008. Fish were tagged in summer 2007 by the National Marine Fisheries Service (NMFS) in Idaho and by the Oregon Department of Fish and Wildlife (ODFW) in Oregon. Our analyses include migration behavior and estimated survival of fish at instream PIT-tag monitors and arrival timing and estimated survival to Lower Granite Dam. Principal results from tagging and interrogation during 2007-2008more » are listed below: (1) In July and August 2007, we PIT tagged and released 7,390 wild Chinook salmon parr in 12 Idaho streams or sample areas. (2) Overall observed mortality from collection, handling, tagging, and after a 24-hour holding period was 1.4%. (3) Of the 2,524 Chinook salmon parr PIT tagged and released in Valley Creek in summer 2007, 218 (8.6%) were detected at two instream PIT-tag monitoring systems in lower Valley Creek from late summer 2007 to the following spring 2008. Of these, 71.6% were detected in late summer/fall, 11.9% in winter, and 16.5% in spring. Estimated parr-to-smolt survival to Lower Granite Dam was 15.5% for the late summer/fall group, 48.0% for the winter group, and 58.5% for the spring group. Based on detections at downstream dams, the overall efficiency of VC1 (upper) or VC2 (lower) Valley Creek monitors for detecting these fish was 21.1%. Using this VC1 or VC2 efficiency, an estimated 40.8% of all summer-tagged parr survived to move out of Valley Creek, and their estimated survival from that point to Lower Granite Dam was 26.5%. Overall estimated parr-to-smolt survival for all summer-tagged parr from this stream at the dam was 12.1%. Development and improvement of instream PIT-tag monitoring systems continued throughout 2007 and 2008. (4) Testing of PIT-tag antennas in lower Big Creek during 2007-2008 showed these antennas (and anchoring method) are not adequate to withstand high spring flows in this drainage. Future plans involve removing these antennas before high spring flows. (5) At Little Goose Dam in 2008, length and/or weight were taken on 505 recaptured fish from 12 Idaho stream populations. Fish had grown an average of 40.1 mm in length and 10.6 g in weight over an average of 288 d. Their mean condition factor declined from 1.25 at release (parr) to 1.05 at recapture (smolt). (6) Mean release lengths for detected fish were significantly larger than for fish not detected the following spring and summer (P < 0.0001). (7) Fish that migrated through Lower Granite Dam in April and May were significantly larger at release than fish that migrated after May (P < 0.0001) (only 12 fish migrated after May). (8) In 2008, peak detections at Lower Granite Dam of parr tagged during summer 2007 (from the 12 stream populations in Idaho and 4 streams in Oregon) occurred during moderate flows of 87.5 kcfs on 7 May and high flows of 197.3 kcfs on 20 May. The 10th, 50th, and 90th percentile passage occurred on 30 April, 11 May, and 23 May, respectively. (9) In 2007-2008, estimated parr-to-smolt survival to Lower Granite Dam for Idaho and Oregon streams (combined) averaged 19.4% (range 6.2-38.4% depending on stream of origin). In Idaho streams the estimated parr-to-smolt survival averaged 21.0%. This survival was the second highest since 1993 for Idaho streams. Relative parr densities were lower in 2007 (2.4 parr/100 m{sup 2}) than in all previous years since 2000. In 2008, we observed low-to-moderate flows prior to mid-May and relatively cold weather conditions throughout the spring migration season. These conditions moved half of the fish through Lower Granite Dam prior to mid-May; then high flows moved 50 to 90% of the fish through the dam in only 12 days. Clearly, complex interrelationships of several factors drive the annual migrational timing of the stocks.« less

Molecular mechanisms of continuous light inhibition of Atlantic salmon parr-smolt transformation

USGS Publications Warehouse

Stefansson, S.O.; Nilsen, Tom O.; Ebbesson, Lars O.E.; Wargelius, A.; Madsen, Steffen S.; Bjornsson, B. Th; McCormick, S.D.

2007-01-01

Atlantic salmon (Salmo salar) rely on changes in photoperiod for the synchronization of the developmental events constituting the parr-smolt transformation. In the absence of photoperiod cues, parr-smolt transformation is incomplete, and such 'pseudo-smolts' normally fail to adapt to seawater. The present study addresses the endocrine and molecular mechanisms controlling the development of hypo-osmoregulatory ability and how artificial photoperiod can disrupt these changes. Juvenile Atlantic salmon reared under constant light (LL) from first feeding, were separated into two groups, and exposed to either LL or simulated natural photoperiod (LDN) from October, eight months prior to the expected completion of smoltification. Juveniles reared on LL grew well, but failed to show the smolt-related reduction in condition factor in spring. Gill mRNA levels of Na+, K+-ATPase (NKA) isoform ??1a decreased in LDN fish through completion of parr-smolt transformation, while levels remained unchanged in the LL group. In contrast, ??1b expression increased 6-fold in the LDN group between February and May, again with no change in the LL group. Further, Na+, K+, 2Cl- co-transporter (NKCC) showed a transient increase in expression in smolts on LDN between February and May, while no changes in mRNA levels were seen in juveniles under LL. Consequently, gill NKA activity and NKA ?? and NKCC protein abundance were significantly lower in juveniles on LL than in smolts on LDN. LL fish in spring had lower circulating levels of thyroid hormones (THs), growth hormone (GH) and cortisol. Gill GH-receptor mRNA levels, determined by quantitative PCR, were less than 50% of controls. In contrast, circulating levels of IGF-1 and gill IGF-1 receptor expression, were comparable to controls. Our findings show that continuous light prevents the completion of parr-smolt transformation at a very basic level, disrupting the natural up-regulation of key elements of the endocrine system involved in the regulation of the parr-smolt transformation, and consequently inhibiting the smoltification-related increase in expression, abundance and activity of gill ion transport proteins. ?? 2007 Elsevier B.V. All rights reserved.

Age- and stage-dependent variations of muscle-specific gene expression in brown trout Salmo trutta L.

PubMed

Churova, Maria V; Meshcheryakova, Olga V; Ruchev, Mikhail; Nemova, Nina N

2017-09-01

This study was conducted to characterize the features of muscle-specific genes expression during development of brown trout Salmo trutta inhabiting the river Krivoy ruchey (Kola Peninsula, Russia). Gene expression levels of myogenic regulatory factors (MRFs - MyoD1 paralogs (MyoD1a, MyoD1b, MyoD1c), Myf5, myogenin), myostatin paralogs (MSTN-1a, MSTN-1b, MSTN-2a), fast skeletal myosin heavy chain (MyHC) were measured in the white muscles of brown trout parr of ages 0+ (under-yearling), 1+ (yearling) and 2+ (two year old) and smolts of age 2+. Multidirectional changes in MyoD1 and MSTN paralogs expression along with myogenin, Myf 5 and MyHC expression levels in white muscles in parr of trout with age were revealed. The expression of MyoD1c, myogenin, MSTN-2a was the highest in 0+ parr and then decreased. MyoD1a/b expression levels didn't differ between age groups. The simultaneous elevation of MyHC, Myf5, MSTN-1a, and MSTN-1b was found in trout yearlings. In smolts, expression levels of MSTN paralogs, MyHC, Myf5, MyoD1a was lower than in parr. But in contrast, the MyoD1c and myogenin mRNA levels was higher in smolts. The study revealed that there are definite patterns in simultaneous muscle-specific genes expression in age groups of parr and smolts. As MyoD and MSTN paralogs expression changed differently in dependence on age and stage, it was suggested that paralogs of the same gene complementarily control myogenesis during development. Copyright © 2017 Elsevier Inc. All rights reserved.

Seasonal changes in androgen levels in stream- and hatchery-reared Atlantic salmon parr and their relationship to smolting

USGS Publications Warehouse

Shrimpton, J.M.; McCormick, S.D.

2002-01-01

In stream-reared Atlantic salmon Salmo salar, plasma androgens were significantly greater in mature male parr than immature males and females in October, but had declined by January and did not differ significantly from immature fish throughout the spring. Immature fish in March were significantly larger and had greater gill Na+,K+-ATPase activity than their previously mature counterparts. Bimodal growth distribution was seen in hatchery-reared Atlantic salmon and a proportion of the male fish in the lower mode matured. Plasma testosterone (T) and 11-ketotestosterone (11-KT) were significantly elevated from September to December in mature male (1+ year) parr. In January, plasma androgens had declined in mature males and did not differ significantly from immature fish. By May all the hatchery fish were large enough to smolt and a proportion of the previously mature males had increased gill Na+,K+-ATPase activity. Therefore elevated androgens in the previous autumn do not prevent smolting. Parr with higher plasma T and 11-KT in April and May, that are presumably beginning to mature, had lower gill Na+,K+-ATPase activity, indicating that future maturation and associated increases in androgens may inhibit smolting. ?? 2002 The Fisheries Society of the British Isles. Published by Elsevier Science Ltd. All rights reserved.

Comparison of sperm motility subpopulation structure among wild anadromous and farmed male Atlantic salmon (Salmo salar) parr using a CASA system.

PubMed

Caldeira, Carina; García-Molina, Almudena; Valverde, Anthony; Bompart, Daznia; Hassane, Megan; Martin, Patrick; Soler, Carles

2018-04-13

Atlantic salmon (Salmo salar) is an endangered freshwater species that needs help to recover its wild stocks. However, the priority in aquaculture is to obtain successful fertilisation and genetic variability to secure the revival of the species. The aims of the present work were to study sperm subpopulation structure and motility patterns in wild anadromous males and farmed male Atlantic salmon parr. Salmon sperm samples were collected from wild anadromous salmon (WS) and two generations of farmed parr males. Sperm samples were collected from sexually mature males and sperm motility was analysed at different times after activation (5 and 35s). Differences among the three groups were analysed using statistical techniques based on Cluster analysis the Bayesian method. Atlantic salmon were found to have three sperm subpopulations, and the spermatozoa in ejaculates of mature farmed parr males had a higher velocity and larger size than those of WS males. This could be an adaptation to high sperm competition because salmonid species are naturally adapted to this process. Motility analysis enables us to identify sperm subpopulations, and it may be useful to correlate these sperm subpopulations with fertilisation ability to test whether faster-swimming spermatozoa have a higher probability of success.

Body morphology differs in wild juvenile Chinook salmon Oncorhynchus tshawytscha in the Willamette River, Oregon, USA

USGS Publications Warehouse

Billman, E.J.; Whitman, L.D.; Schroeder, R.K.; Sharpe, C.S.; Noakes, David L. G.; Schreck, Carl B.

2014-01-01

Body morphology of juvenile Chinook salmon Oncorhynchus tshawytscha in the upper Willamette River, Oregon, U.S.A., was analysed to determine if variation in body shape is correlated with migratory life-history tactics followed by juveniles. Body shape was compared between migrating juveniles that expressed different life-history tactics, i.e. autumn migrants and yearling smolts, and among parr sampled at three sites along a longitudinal river gradient. In the upper Willamette River, the expression of life-history tactics is associated with where juveniles rear in the basin with fish rearing in downstream locations generally completing ocean ward migrations earlier in life than fish rearing in upstream locations. The morphological differences that were apparent between autumn migrants and yearling smolts were similar to differences between parr rearing in downstream and upstream reaches, indicating that body morphology is correlated with life-history tactics. Autumn migrants and parr from downstream sampling sites had deeper bodies, shorter heads and deeper caudal peduncles compared with yearling smolts and parr from the upstream sampling site. This study did not distinguish between genetic and environmental effects on morphology; however, the results suggest that downstream movement of juveniles soon after emergence is associated with differentiation in morphology and with the expression of life-history variation.

Calculation of the physicochemical properties of thienopyridines by the Pariser-Parr-Pople (PPP) method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vysotskii, Yu.B.; Zemskaya, E.A.; Zemskii, B.P.

1987-10-01

The dipole moments, diamagnetic susceptibilities, chemical shifts of the /sup 1/H, /sup 13/C, and /sup 14/N nuclei, and the energies of the lowest singlet-singlet transitions of aza-substituted thiophenes and benzo(b)thiophenes were calculated within the framework of the bonded variant of perturbation theory by the Pariser-Parr-Pople (PPP) method. A scale of aromatic character of the investigated class of compounds is given on the basis of the current distributions found.

Efficacy of Oritavancin in a Murine Model of Bacillus anthracis Spore Inhalation Anthrax

DTIC Science & Technology

2008-06-21

Bélanger, and Adel Rafai Far for characterizing oritavancin pharmacokinetics in mice. We acknowledge the support of Ingrid Sarmiento for assistance...antibiotics. FEMS Microbiol. Rev. 26:511–532. 2. Arhin, F. F., I. Sarmiento , A. Belley, G. A. McKay, D. C. Draghi, P. Grover, D. Sahm, T. R. Parr, Jr...Chemother. 52:1597–1603. 3. Arhin, F. F., I. Sarmiento , T. R. Parr, Jr., and G. Moeck. 2007. Mechanisms of action of oritavancin in Staphylococcus

Integrated Status and Effectiveness Monitoring Program; Expansion of Existing Smolt Trapping Program in Nason Creek, 2005 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prevatte, Scott A.

2006-03-01

In the fall of 2004, as one part of a Basin-Wide Monitoring Program developed by the Upper Columbia Regional Technical Team and Upper Columbia Salmon Recovery Board, the Yakama Nation Fisheries Resource Management program began monitoring downstream migration of ESA listed Upper Columbia River spring chinook salmon and Upper Columbia River steelhead in Nason Creek, a tributary to the Wenatchee River. This report summarizes juvenile spring chinook salmon and steelhead trout migration data collected in Nason Creek during 2005 and also incorporates data from 2004. We used species enumeration at the trap and efficiency trials to describe emigration timing andmore » to estimate population size. Data collection was divided into spring/early summer and fall periods with a break during the summer months occurring due to low stream flow. Trapping began on March 1st and was suspended on July 29th when stream flow dropped below the minimum (30 cfs) required to rotate the trap cone. The fall period began on September 28th with increased stream flow and ended on November 23rd when snow and ice began to accumulate on the trap. During the spring and early summer we collected 311 yearling (2003 brood) spring chinook salmon, 86 wild steelhead smolts and 453 steelhead parr. Spring chinook (2004 brood) outgrew the fry stage of fork length < 60 mm during June and July, 224 were collected at the trap. Mark-recapture trap efficiency trials were performed over a range of stream discharge stages whenever ample numbers of fish were being collected. A total of 247 spring chinook yearlings, 54 steelhead smolts, and 178 steelhead parr were used during efficiency trials. A statically significant relationship between stream discharge and trap efficiency has not been identified in Nason Creek, therefore a pooled trap efficiency was used to estimate the population size of both spring chinook (14.98%) and steelhead smolts (12.96%). We estimate that 2,076 ({+-} 119 95%CI) yearling spring chinook and 688 ({+-} 140 95%CI) steelhead smolts emigrated past the trap during the spring/early summer sample period along with 10,721 ({+-} 1,220 95%CI) steelhead parr. During the fall we collected 924 subyearling (2004 brood) spring chinook salmon and 1,008 steelhead parr of various size and age classes. A total of 732 spring chinook subyearlings and 602 steelhead parr were used during 13 mark-recapture trap efficiency trials. A pooled trap efficiency of 24.59% was used to calculate the emigration of spring chinook and 17.11% was used for steelhead parr during the period from September 28th through November 23rd. We estimate that 3758 ({+-} 92 95%CI) subyearling spring chinook and 5,666 ({+-} 414 95%CI) steelhead parr migrated downstream past the trap along with 516 ({+-} 42 95%CI) larger steelhead pre-smolts during the 2005 fall sample period.« less

Impact of beaver dams on abundance and distribution of anadromous salmonids in two lowland streams in Lithuania.

PubMed

Virbickas, Tomas; Stakėnas, Saulius; Steponėnas, Andrius

2015-01-01

European beaver dams impeded movements of anadromous salmonids as it was established by fishing survey, fish tagging and redd counts in two lowland streams in Lithuania. Significant differences in abundancies of other litophilic fish species and evenness of representation by species in the community were detected upstream and downstream of the beaver dams. Sea trout parr marked with RFID tags passed through several successive beaver dams in upstream direction, but no tagged fish were detected above the uppermost dam. Increase in abundances of salmonid parr in the stream between the beaver dams and decrease below the dams were recorded in November, at the time of spawning of Atlantic salmon and sea trout, but no significant changes were detected in the sections upstream of the dams. After construction of several additional beaver dams in the downstream sections of the studied streams, abundance of Atlantic salmon parr downstream of the dams decreased considerably in comparison with that estimated before construction.

Salmon Supplementation Studies in Idaho Rivers, 1999-2000 Progress Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohler, Andy; Taki, Doug; Teton, Angelo

2001-11-01

As part of the Idaho Supplementation Studies, fisheries crews from the Shoshone-Bannock Tribes have been snorkeling tributaries of the Salmon River to estimate chinook salmon (Oncorhynchus tshawytscha) parr abundance; conducting surveys of spawning adult chinook salmon to determine the number of redds constructed and collect carcass information; operating a rotary screw trap on the East Fork Salmon River and West Fork Yankee Fork Salmon River to enumerate and PIT-tag emigrating juvenile chinook salmon; and collecting and PIT-tagging juvenile chinook salmon on tributaries of the Salmon River. The Tribes work in the following six tributaries of the Salmon River: Bear Valleymore » Creek, East Fork Salmon River, Herd Creek, South Fork Salmon River, Valley Creek, and West Fork Yankee Fork Salmon River. Snorkeling was used to obtain parr population estimates for ISS streams from 1992 to 1997. However, using the relatively vigorous methods described in the ISS experimental design to estimate summer chinook parr populations, results on a project-wide basis showed extraordinarily large confidence intervals and coefficients of variation. ISS cooperators modified their sampling design over a few years to reduce the variation around parr population estimates without success. Consequently, in 1998 snorkeling to obtain parr population estimates was discontinued and only General Parr Monitoring (GPM) sites are snorkeled. The number of redds observed in SBT-ISS streams has continued to decline as determined by five year cycles. Relatively weak strongholds continue to occur in the South Fork Salmon River and Bear Valley Creek. A rotary screw trap was operated on the West Fork Yankee Fork during the spring and fall of 1999 and the spring of 2000 to monitor juvenile chinook migration. A screw trap was also operated on the East Fork of the Salmon River during the spring and fall from 1993 to 1997 and 1999 (fall only) to 2000. Significant supplementation treatments have occurred in the South Fork Salmon River (IDFG). The East Fork Salmon River received supplementation treatments yearly through 1995. There have been no treatments since 1995, and no significant future treatments from local broodstock are conceivable due to extremely poor escapement. The West Fork Yankee Fork received a single presmolt treatment in 1994. Similarly, no significant future treatments are planned for the WFYF due to extremely poor escapement. However, small scale experimental captive rearing and broodstock techniques are currently being tested with populations from the EFSR and WFYF. Captive rearing/broodstock techniques could potentially provide feedback for evaluation of supplementation. The other three SBT-ISS streams are control streams and do not receive hatchery treatments.« less

Impacts of multispecies parasitism on juvenile coho salmon (Oncorhynchus kisutch) in Oregon

USGS Publications Warehouse

Ferguson, Jayde A.; Romer, Jeremy; Sifneos, Jean C.; Madsen, Lisa; Schreck, Carl B.; Glynn, Michael; Kent, Michael L.

2011-01-01

We are studying the impacts of parasites on threatened stocks of Oregon coastal coho salmon (Oncorhynchus kisutch). In our previous studies, we have found high infections of digeneans and myxozoans in coho salmon parr from the lower main stem of West Fork Smith River (WFSR), Oregon. In contrast parr from tributaries of this river, and outmigrating smolts, harbor considerably less parasites. Thus, we have hypothesized that heavy parasite burdens in parr from this river are associated with poor overwintering survival. The objective of the current study was to ascertain the possible effects these parasites have on smolt fitness. We captured parr from the lower main stem and tributaries of WFSR and held them in the laboratory to evaluate performance endpoints of smolts with varying degrees of infection by three digeneans (Nanophyetus salmincola, Apophallus sp., and neascus) and one myxozoan (Myxobolus insidiosus). The parameters we assessed were weight, fork length, growth, swimming stamina, and gill Na+,K+-ATPase activity. We repeated our study on the subsequent year class and with hatchery reared coho salmon experimentally infected with N. salmincola. The most significant associations between parasites and these performance or fitness endpoints were observed in the heavily infected groups from both years. We found that all parasite species, except neascus, were negatively associated with fish fitness. This was corroborated for N. salmincola causing reduced growth with our experimental infection study. Parasites were most negatively associated with growth and size, and these parameters likely influenced the secondary findings with swimming stamina and ATPase activity levels.

Duration of effects of acute environmental changes on food anticipatory behaviour, feed intake, oxygen consumption, and cortisol release in Atlantic salmon parr.

PubMed

Folkedal, Ole; Torgersen, Thomas; Olsen, Rolf Erik; Fernö, Anders; Nilsson, Jonatan; Oppedal, Frode; Stien, Lars H; Kristiansen, Tore S

2012-01-18

We compared behavioural and physiological responses and recovery time after different acute environmental challenges in groups of salmon parr. The fish were prior to the study conditioned to a flashing light signalling arrival of food 30 s later to study if the strength of Pavlovian conditioned food anticipatory behaviour can be used to assess how salmon parr cope with various challenges. The effect on anticipatory behaviour was compared to the effect on feed intake and physiological responses of oxygen hyper-consumption and cortisol excretion. The challenges were temperature fluctuation (6.5C° over 4 h), hyperoxia (up to 380% O(2) saturation over 4 h), and intense chasing for 10 min. Cortisol excretion was only elevated after hyperoxia and chasing, and returned to baseline levels after around 3 h or less. Oxygen hyper-consumption persisted for even shorter periods. Feed intake was reduced the first feeding after all challenges and recovered within 3 h after temperature and hyperoxia, but was reduced for days after chasing. Food anticipatory behaviour was reduced for a longer period than feed intake after hyperoxia and was low at least 6 h after chasing. Our findings suggest that a recovery of challenged Atlantic salmon parr to baseline levels of cortisol excretion and oxygen consumption does not mean full recovery of all psychological and physiological effects of environmental challenges, and emphasise the need for measuring several factors including behavioural parameters when assessing fish welfare. Copyright © 2011 Elsevier Inc. All rights reserved.

Observation of Multi-TeV Gamma Rays from the Crab Nebula using the Tibet Air Shower Array.

PubMed

Amenomori; Ayabe; Cao; Danzengluobu; Ding; Feng; Fu; Guo; He; Hibino; Hotta; Huang; Huo; Izu; Jia; Kajino; Kasahara; Katayose; Labaciren; Li; Lu; Lu; Luo; Meng; Mizutani; Mu; Nanjo; Nishizawa; Ohnishi; Ohta; Ouchi; Ren; Saito; Sakata; Sasaki; Shi; Shibata; Shiomi; Shirai; Sugimoto; Taira; Tan; Tateyama; Torii; Utsugi; Wang; Wang; Xu; Yamamoto; Yu; Yuan; Yuda; Zhang; Zhang; Zhang; Zhang; Zhang; Zhaxisangzhu; Zhaxiciren; Zhou; Collaboration)

1999-11-10

The Tibet experiment, operating at Yangbajing (4300 m above sea level), is the lowest energy air shower array, and the new high-density array constructed in 1996 is sensitive to gamma-ray air showers at energies as low as 3 TeV. With this new array, the Crab Nebula was observed in multi-TeV gamma-rays and a signal was detected at the 5.5 sigma level. We also obtained the energy spectrum of gamma-rays in the energy region above 3 TeV which partially overlaps those observed with imaging atmospheric Cerenkov telescopes. The Crab spectrum observed in this energy region can be represented by the power-law fit dJ&parl0;E&parr0;&solm0;dE=&parl0;4.61+/-0.90&parr0;x10-12&parl0;E&solm0;3 TeV&parr0;-2.62+/-0.17 cm-2 s-1 TeV-1. This is the first observation of gamma-ray signals from point sources with a conventional air shower array using scintillation detectors.

A survey of the distribution of the PKD-parasite Tetracapsuloides bryosalmonae (Cnidaria: Myxozoa: Malacosporea) in salmonids in Norwegian rivers - additional information gleaned from formerly collected fish.

PubMed

Mo, T A; Jørgensen, A

2017-05-01

The malacosporean Tetracapsuloides bryosalmonae was detected in kidneys from Atlantic salmon parr in 64 of 91 sampled Norwegian rivers. Using real-time PCR, this parasite was found to be present in Atlantic salmon parr in rivers along the whole coast, from the northernmost and southernmost areas of the country. In addition, T. bryosalmonae was found in kidneys from brown trout parr in 17 of 19 sampled rivers in south-east Norway, and in Arctic charr sampled in the River Risfjordelva, located at the northernmost edge of the European mainland. In conclusion, T. bryosalmonae has a widespread distribution in salmonids in Norwegian watercourses. Proliferative kidney disease (PKD) caused by T. bryosalmonae and PKD-induced mortality has been observed in salmonids in several Norwegian rivers and it can be speculated that more PKD outbreaks will occur as a result of climate change. © 2016 The Authors. Journal of Fish Diseases Published by John Wiley & Sons Ltd.

A Hardware-in-the-Loop Simulator for Software Development for a Mars Airplane

NASA Technical Reports Server (NTRS)

Slagowski, Stefan E.; Vican, Justin E.; Kenney, P. Sean

2007-01-01

Draper Laboratory recently developed a Hardware-In-The-Loop Simulator (HILSIM) to provide a simulation of the Aerial Regional-scale Environmental Survey (ARES) airplane executing a mission in the Martian environment. The HILSIM was used to support risk mitigation activities under the Planetary Airplane Risk Reduction (PARR) program. PARR supported NASA Langley Research Center's (LaRC) ARES proposal efforts for the Mars Scout 2011 opportunity. The HILSIM software was a successful integration of two simulation frameworks, Draper's CSIM and NASA LaRC's Langley Standard Real-Time Simulation in C++ (LaSRS++).

Grande Ronde Basin Spring Chinook Salmon Captive Broodstock Program, 2008 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoffnagle, Timothy L.; Hair, Donald; Gee, Sally

2009-03-31

The Grande Ronde Basin Spring Chinook Salmon Captive Broodstock Program is designed to rapidly increase numbers of Chinook salmon in stocks that are in imminent danger of extirpation in Catherine Creek (CC), Lostine River (LR) and upper Grande Ronde River (GR). Natural parr are captured and reared to adulthood in captivity, spawned (within stocks) and their progeny reared to smoltification before being released into the natal stream of their parents. This program is co-managed by ODFW, National Marine Fisheries Service, Nez Perce Tribe and Confederated Tribes of the Umatilla Indian Reservation. Presmolt rearing was initially conducted at Lookingglass Fish Hatcherymore » (LFH) but parr collected in 2003 and later were reared at Wallowa Fish Hatchery (WFH). Post-smolt rearing is conducted at Bonneville Fish Hatchery (BOH - freshwater) and at Manchester Research Station (MRS - saltwater). The CC and LR programs are being terminated, as these populations have achieved the goal of a consistent return of 150 naturally spawning adults, so the 2005 brood year was the last brood year collected for theses populations. The Grande Ronde River program continued with 300 fish collected each year. Currently, we are attempting to collect 150 natural parr and incorporate 150 parr collected as eggs from females with low ELISA levels from the upper Grande Ronde River Conventional Hatchery Program. This is part of a comparison of two methods of obtaining fish for a captive broodstock program: natural fish vs. those spawned in captivity. In August 2007, we collected 152 parr (BY 2006) from the upper Grande Ronde River and also have 155 Grande Ronde River parr (BY 2006) that were hatched from eyed eggs at LFH. During 2008, we were unable to collect natural parr from the upper Grande Ronde River. Therefore, we obtained 300 fish from low ELISA females from the upper Grande Ronde River Conventional Program. In October 2008 we obtained 170 eyed eggs from the upper Grande Ronde river Conventional Hatchery Program. We will attempt to collect natural parr in August 2009. This year 752 fish were removed from the captive population: 629 fish survived to gamete production and 123 fish died from various causes prior to spawning. Growth of the Captive Broodstock fish was similar to previous years. The saltwater fish have grown more slowly than those reared in freshwater. A total of 720 fish were sorted as maturing and 629 (87.4%) of them survived to spawn. We collected gametes from 273 females and 350 males from the 2002-2006 brood years in 2008, using 111 spawning matrices and collected 474,187 green eggs (1,737 eggs/female). All ripe males were spawned and no semen was collected for cryo-preservation. Of the 474,187 eggs collected for the BY 2008 F1 generation, 448,373 (94.6%) survived to the eyed stage. 68,612 (15.3%) were culled from females with high ELISA OD values for BKD prevention. For BY 2007, we collected a total of 477,048 eggs from all three populations and 407,369 (85.4%) reached the eyed stage, while 95,024 eyed eggs (23.3%) were culled for BKD prevention. Eyed eggs were hatched at Lookingglass Fish Hatchery, producing 267,131 fry. As parr, 153,371 fish were coded-wire tagged (CWT). For the 2006 F1 brood year, we collected 177,890 eggs and 149,073 (83.8%) reached the eyed stage. 83,826 eyed eggs (56.2%) were culled at the eyed stage for BKD prevention. 61,044 fry were produced (93.6%), 53,688 (88 %) survived to smolt. There were 54 bacterial kidney disease (BKD) mortalities at BOH and MRS, combined in this reporting period. Overall, there were fewer BKD mortalities in 2008 due to a reduced number of fish coming into the Captive Broodstock Program and a shift away from collecting wild parr to using eyed eggs from low ELISA females from the Conventional Hatchery Program. Unknown causes of death accounted for 32 deaths at MRS and BOH, combined in 2008. We continually examine and modify the operations of the Captive Broodstock Program to make improvements wherever possible. We continue to have difficulty with prevention and treatment of BKD outbreaks and continue to use erythromycin and azithromycin to treat this disease. We are also continuing to investigate other possible treatments and prophylactic measures. To reduce the incidence of BKD in offspring of the Captive Broodstock Program, we continue to allow culling of eyed eggs from females with high BKD ELISA values (generally >0.800 OD units but the cull level varies annually, depending on the distribution of ELISA values, number of eggs collected, and management considerations). We are also using ultrasound to determine maturity and sex of fish early in the maturation process and are now able to determine maturity and sex of most maturing fish in early April. This allows us to transfer maturing fish from saltwater to freshwater at a more natural time, which should improve fecundity and egg quality of saltwater-reared fish.« less

Pathogenesis and immune response in Atlantic salmon (Salmo salar L.) parr experimentally infected with salmon pancreas disease virus (SPDV).

PubMed

Desvignes, L; Quentel, C; Lamour, F; le, Ven A

2002-01-01

Atlantic salmon parr were injected intraperitoneally with salmon pancreas disease virus (SPDV) grown on CHSE-214 cells. The viraemia, the histopathological changes in target organs and some immune parameters were taken at intervals up to 30 days post-infection (dpi). The earliest kind of lesion was necrosis of exocrine pancreas, appearing as soon as 2 dpi. It progressed towards complete tissue breakdown at 9 dpi before resolving gradually. Concurrent to this necrosis, a strong inflammatory response was in evidence from 9 dpi in the pancreatic area for a majority of fish. A necrosis of the myocardial cells of the ventricle occurred in infected fish mainly at 16 dpi and it faded thereafter. The monitoring of the plasma viral load showed a rapid haematogenous spreading of SPDV, peaking at 4 dpi, but also the absence of a secondary viraemia. No interferon (IFN) was detected following the infection of parr with SPDV, probably owing to an IFN activity in Atlantic salmon below the detection level of the technique. Neutralising antibodies against SPDV were in evidence from 16 dpi and they showed a time-related increasing titre and prevalence. The phagocytic activity in head-kidney leucocytes was always significantly higher in the infected fish than in the control fish, being particularly high by 9 dpi. Lysozyme and complement levels were both increased and they peaked significantly in the infected fish at 9 and 16 dpi respectively. These results demonstrated that an experimental infection of Atlantic salmon parr with SPDV provoked a stimulation of both specific and non-specific immunity with regards to the viraemia and the histopathology.

Influence of individual body size and variable thresholds on the incidence of a sneaker male reproductive tactic in Atlantic salmon.

PubMed

Aubin-Horth, Nadia; Dodson, Julian J

2004-01-01

In the conditional strategy model, divergence in reproductive phenotypes depends on whether the individual's condition is above or below a genetically determined threshold. The relative contribution of the genetic and environmental components that lead to the expression of a reproductive tactic by an individual is not well understood. In the present field study, we determined when condition diverged between males that develop the mature parr phenotype and those that do not in Atlantic salmon (Salmo salar). We also investigated the uniformity of the threshold value in the population. We sampled mature parr and immature males at age one, of the same population at six different sites for four consecutive years. Our study provides an example of the interaction of genotype and environment on the expression of a reproductive tactic. Size was significantly greater for future mature parr than for future immature males as early as 20 days after hatching (emergence), suggesting that there may be a parental effect component in the tactic adopted, since no exogenous feeding takes place before this time. Size advantage at emergence was maintained through the next spring at age one to different degrees depending on the year, thus suggesting the presence of an environmental component of tactic expression. Our results support the contention that within the conditional strategy, the environment faced by a male and his condition at the moment of reproduction consistently predicts neither the environment faced by his offspring nor the fitness they will obtain by expressing the same tactic as their father. Furthermore, higher mean size at a site did not always translate into a higher proportion of mature parr, therefore supporting the hypothesis that thresholds vary across habitats within the same population.

TAF1, From a General Transcription Factor to Modulator of Androgen Receptor in Prostate Cancer

DTIC Science & Technology

2008-02-01

or pARR3tk-Luc), and the Renilla luciferase vector (pRL-TK) as an internal control. Cells were then treated with or without R1881 for 24 h prior to...increasing amount of HA tagged full length TAF1 (pCS2+/TAF1), pRL-TK- Renilla (83 ng/well), and pARR3-tk-Luc (167 ng/well) (A) or pPSA-Luc (1ug/well...numbers of pRL-TK- Renilla , as a non androgenic reporter was also enhanced by TAF1 over-expression in both LNCaP and PC3 cells, the ARR3tk-Luc

Effects of freshwater exposure to arsenic trioxide on the parr-smolt transformation of coho salmon (Oncorhynchus kisutch)

USGS Publications Warehouse

Nichols, J.W.; Wedemeyer, G.A.; Mayer, F.L.; Dickhoff, Walton W.; Gregory, S.V.; Yasutake, W.T.; Smith, S.D.

1984-01-01

The effects of chronic (6 months) exposure to arsenic trioxide in fresh water on the Parr-smolt transformation of coho salmon (Oncorhynchus kisutch) were evaluated. Exposure to 300 μg As/L (as As2O3) appeared to delay the onset of the normal increase in plasma thyroxine concentration and cause a transient reduction of gill Na+,K+-ATPase activity. Fish exposed to 300 μg As/L also migrated to the sea less successfully than did nonexposed smolts, but there were no effects on the survival and growth of smolts held in 28‰ salt water for 6 months.

The influence of maternal condition on offspring performance in sockeye salmon Oncorhynchus nerka.

PubMed

Tierney, K B; Patterson, D A; Kennedy, C J

2009-10-01

Eggs were taken from adult sockeye salmon Oncorhynchus nerka that had reached their journey's end in spawn-ready and moribund condition, and fertilized by healthy males. Egg number, size, hatching success and offspring growth did not differ with maternal condition, which suggests the absence of any persisting physiological maternal effects. Differences were noted in the swimming behaviour and physiology of the offspring at parr stage. In a 30 min schooling test conducted using groups of five in a flume, parr from moribund females were more likely to fatigue, were not as tightly schooled, and had a diminished startle response, both in the per cent responding and the burst distance. In individual, confined swimming tests conducted within a tube, post-exercise plasma lactate concentration, which is an indicator of white muscle use, was greater for parr from moribund adult females. The moribund females also had elevated lactate following exercise (their migration), which suggests heritable differences may exist in muscle use. This study shows that juvenile O. nerka artificially propagated from females exhausted by their return migration can exhibit swimming performance differences, indicating that maternal condition may need to be considered in breeding programmes.

Mucous lysozyme levels in hatchery coho salmon (Oncorhynchus kisutch) and spring chinook salmon (O. tshawytscha) early in the parr-smolt transformation

USGS Publications Warehouse

Schrock, R.M.; Smith, S.D.; Maule, A.G.; Doulos, S.K.; Rockowski, J.J.

2001-01-01

Mucous lysozyme concentrations were determined in juvenile coho salmon (Oncorhynchus kisutch) and spring chinook salmon (O. tshawytscha) to establish reference levels during the time associated with the parr-smolt transformation. The first reported naris and vent mucous lysozyme levels are provided for spring chinook salmon and coho salmon. Naris mucous lysozyme levels ranged between 300 and 700 ??g ml-1, vent mucous lysozyme from 100 to 300 ??g ml-1, and skin mucous lysozyme levels were below 130 ??g ml-1. Lysozyme levels in the two species showed the same relationship with the highest levels in naris mucous, and the lowest in skin mucous. A seasonal decrease occurred in both species with a significant decrease in naris mucous lysozyme between February and March. Gill ATPase levels used to monitor smolt development during the same period did not reach ranges reported for smolts for either species during emigration. Identification of seasonal levels of lysozyme activity in mucous provides an alternative determination of developmental status prior to release of fish from the hatchery when salmonids are still undergoing the parr-smolt transformation. ?? 2001 Elsevier Science B.V.

Transcriptional profiling of the parr–smolt transformation in Atlantic salmon

USGS Publications Warehouse

Robertson, Laura S.; McCormick, Stephen D.

2012-01-01

The parr–smolt transformation in Atlantic salmon (Salmo salar) is a complex developmental process that culminates in the ability to migrate to and live in seawater. We used GRASP 16K cDNA microarrays to identify genes that are differentially expressed in the liver, gill, hypothalamus, pituitary, and olfactory rosettes of smolts compared to parr. Smolts had higher levels of gill Na+/K+-ATPase activity, plasma cortisol and plasma thyroid hormones relative to parr. Across all five tissues, stringent microarray analyses identified 48 features that were differentially expressed in smolts compared to parr. Using a less stringent method we found 477 features that were differentially expressed at least 1.2-fold in smolts, including 172 features in the gill. Smolts had higher mRNA levels of genes involved in transcription, protein biosynthesis and folding, electron transport, oxygen transport, and sensory perception and lower mRNA levels for genes involved in proteolysis. Quantitative RT-PCR was used to confirm differential expression in select genes identified by microarray analyses and to quantify expression of other genes known to be involved in smolting. This study expands our understanding of the molecular processes that underlie smolting in Atlantic salmon and identifies genes for further investigation.

Endocrine disruption of parr-smolt transformation and seawater tolerance of Atlantic salmon by 4-nonylphenol and 17β-estradiol

USGS Publications Warehouse

McCormick, Stephen D.; O'Dea, Michael F.; Moeckel, Amy M.; Lerner, Darrren T.; Bjornsson, Bjorn Thrandur

2005-01-01

Sex steroids are known to interfere with the parr-smolt transformation of anadromous salmonids, and environmental estrogens such as nonylphenol have recently been implicated in reduced returns of Atlantic salmon in the wild. To determine the endocrine pathways by which estrogenic compounds affect smolt development and seawater tolerance, groups of juvenile Atlantic salmon were injected with one of five doses (0.5, 2, 10, 40 or 150 μg g−1) of branched 4-nonylphenol (NP), 2 μg g−1 of 17β-estradiol (E2), or vehicle, during the parr-smolt transformation in April, and the treatment was repeated 4, 8, and 11 days after the first injection. Plasma was obtained for biochemical analysis 7 and 14 days after initiation of treatment. After 14 days of treatment, additional fish from each treatment group were exposed to seawater for 24 h to assess salinity tolerance. The E2 treatment and the highest NP dose resulted in lower salinity tolerance and decreased plasma insulin-like growth factor I (IGF-I) levels, along with elevated levels of plasma vitellogenin and total calcium. Plasma growth hormone levels were elevated at intermediate NP doses only, and not affected by E2. After 7 days, plasma thyroxine (T4) levels decreased in a strong, dose-dependent manner in response to nonylphenol, but after 14 days, this suppressive effect of T4 occurred at the highest NP dose only. Similarly, E2 decreased plasma T4 levels at 7, but not 14 days. Plasma 3,3′,5-triodo-l-thyronine was reduced by E2 and the highest NP dose after 7 and 14 days of treatment. Plasmacortisol levels were not affected by any of the treatments. The results indicate that the parr-smolt transformation and salinity tolerance can be compromised by exposure to estrogenic compounds. Suppression of plasma IGF-I levels is a likely endocrine pathway for the effects of estrogenic compounds on hypo-osmoregulatory capacity, and the detrimental effects of E2 and NP on thyroid hormone levels are also likely to compromise the normal parr-smolt transformation of Atlantic salmon.

Salmon Supplementation Studies in Idaho Rivers; Idaho Supplementation Studies, 2000-2001 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beasley, Chris; Tabor, R.A.; Kinzer, Ryan

2003-04-01

This report summarizes brood year 1999 juvenile production and emigration data and adult return information for 2000 for streams studied by the Nez Perce Tribe for the cooperative Idaho Salmon Supplementation Studies in Idaho Rivers (ISS) project. In order to provide inclusive juvenile data for brood year 1999, we include data on parr, presmolt, smolt and yearling captures. Therefore, our reporting period includes juvenile data collected from April 2000 through June 2001 for parr, presmolts, and smolts and through June 2002 for brood year 1999 yearling emigrants. Data presented in this report include; fish outplant data for treatment streams, snorkelmore » and screw trap estimates of juvenile fish abundance, juvenile emigration profiles, juvenile survival estimates to Lower Granite Dam (LGJ), redd counts, and carcass data. There were no brood year 1999 treatments in Legendary Bear or Fishing Creek. As in previous years, snorkeling methods provided highly variable population estimates. Alternatively, rotary screw traps operated in Lake Creek and the Secesh River provided more precise estimates of juvenile abundance by life history type. Juvenile fish emigration in Lake Creek and the Secesh River peaked during July and August. Juveniles produced in this watershed emigrated primarily at age zero, and apparently reared in downstream habitats before detection as age one or older fish at the Snake and Columbia River dams. Over the course of the ISS study, PIT tag data suggest that smolts typically exhibit the highest relative survival to Lower Granite Dam (LGJ) compared to presmolts and parr, although we observed the opposite trend for brood year 1999 juvenile emigrants from the Secesh River. SURPH2 survival estimates for brood year 1999 Lake Creek parr, presmolt, and smolt PIT tag groups to (LGJ) were 27%, 39%, and 49% respectively, and 14%, 12%, and 5% for the Secesh River. In 2000, we counted 41 redds in Legendary Bear Creek, 4 in Fishing Creek, 5 in Slate Creek, 153 in the Secesh River, and 180 in Lake Creek. We recovered 19 carcasses (11 natural 8 hatchery) in Legendary Bear Creek, one hatchery carcass in Fishing Creek, zero carcasses in Slate Creek, 82 carcasses (19 of unknown origin and 63 natural) in the Secesh River, and 178 carcasses (2 hatchery 176 natural) from Lake Creek. In 2000 the majority (82%) of carcasses were recovered in index spawning reaches. Preliminary analysis of brood year 1997 PIT tag return data for the Secesh River and Lake Creek yields LGJ to Lower Granite Dam (LGD) juvenile to adult survival rates of, 0.00% for parr, 0.20% for presmolts, and 3.13% for smolts. LGJ to LGD juvenile to adult return rates for brood year 1997 Legendary Bear Creek were 2.98% for naturally produced PIT tagged smolts and 0.89% for PIT tagged supplementation smolts. No adults were detected at LGD from brood year 1997 parr released in Fishing Creek.« less

A comparison of techniques for preparing fish fillet for ICP-AES multielemental analysis and the microwave digestion of whole fish.

PubMed

Moeller, A; Ambrose, R F; Que Hee, S S

2001-01-01

Four catfish fillet homogenate treatments before multielemental metal analysis by simultaneous inductively coupled plasma/atomic emission spectroscopy were compared in triplicate. These treatments were: nitric acid wet-ashing by Parr bomb digestion; nitric acid wet-ashing by microwave digestion; tetramethylammonium hydroxide/nitric acid wet digestion; and dry-ashing. The tetramethylammonium hydroxide/nitric acid method was imprecise (coefficients of variation > 20%). The dry-ashing method was fast and sensitive but had low recoveries of 50% for spiked Pb and Al and was not as precise as the Parr bomb or microwave treatments. The Parr bomb method was the most precise method but was less sensitive than the microwave method which had nearly the same precision. The microwave method was then adapted to homogenates of small whole fish < or = 3 cm in length. The whole fish homogenate required more vigorous digestion conditions, and addition of more acid after the evaporative step because of the presence of less oxidizable and acid-soluble components than fillet. The whole fish homogenate was also more heterogeneous than catfish fillet. A quality assurance protocol to demonstrate homogenate uniformity is essential. The use of a non-specialized microwave oven system allowed precise results for fillet and whole fish homogenates.

Morphological differences in parr of Atlantic salmon Salmo salar from three regions in Norway.

PubMed

Solem, O; Berg, O K

2011-05-01

Morphological characters were compared in parr (total length 33-166 mm) of Atlantic salmon Salmo salar sampled from eight wild populations in three regions, three in northern, two in the middle and three in southern Norway, covering a distance of 1700 km (from 70° N to 58° N). On the basis of morphological characters 94·6% of the individuals were correctly classified into the three regions. Discrimination between populations within these three regions also had a high degree of correct classification (89·0-95·8%). Principle component analysis identified largest differences to be in head characters, notably eye diameter and jawbone, with the smallest diameter and head size among the northernmost populations. Fish from the southern rivers had a deeper body form whereas fish from the middle region had larger heads and pectoral fins. This illustrates that S. salar already in the early parr stage has morphological traits, which can be used in discrimination between regions and populations and that these differences are discernible in spite of the volume of escaped farmed fish spawning in Norwegian rivers during the past 30 years. © 2011 The Authors. Journal of Fish Biology © 2011 The Fisheries Society of the British Isles.

Beyond PARR - PMEL's Integrated Data Management Strategy

NASA Astrophysics Data System (ADS)

Burger, E. F.; O'Brien, K.; Manke, A. B.; Schweitzer, R.; Smith, K. M.

2016-12-01

NOAA's Pacific Marine Environmental Laboratory (PMEL) hosts a wide range of scientific projects that span a number of scientific and environmental research disciplines. Each of these 14 research projects have their own data streams that are as diverse as the research. With its requirements for public access to federally funded research results and data, the 2013 White House Office of Science and Technology memo on Public Access to Research Results (PARR) changed the data management landscape for Federal agencies. In 2015, with support from the PMEL Director, Dr. Christopher Sabine, PMEL's Science Data Integration Group (SDIG) initiated a multi-year effort to formulate and implement an integrated data-management strategy for PMEL research efforts. Instead of using external requirements, such as PARR, to define our approach, we focussed on strategies to provide PMEL science projects with a unified framework for data submission, interoperable data access, data storage, and easier data archival to National Data Centers. This improves data access to PMEL scientists, their collaborators, and the public, and also provides a unified lab framework that allows our projects to meet their data management objectives, as well as those required by the PARR. We are implementing this solution in stages that allows us to test technology and architecture choices before comitting to a large scale implementation. SDIG developers have completed the first year of development where our approach is to reuse and leverage existing frameworks and standards. This presentation will describe our data management strategy, explain our phased implementation approach, the software and framework choices, and how these elements help us meet the objectives of this strategy. We will share the lessons learned in dealing with diverse and complex datasets in this first year of implementation and how these outcomes will shape our decisions for this ongoing effort. The data management capabilities now available to scientific projects, and other services being developed to manage and preserve PMEL's scientific data assets for our researchers, their collaborators, and future generations, will be described.

Fall and winter microhabitat use and suitability for spring chinook salmon parr in a U.S. Pacific Northwest River

USGS Publications Warehouse

Favrot, Scott D.; Jonasson, Brian C.; Peterson, James T.

2018-01-01

Habitat degradation has been implicated as a primary threat to Pacific salmon Oncorhynchus spp. Habitat restoration and conservation are key toward stemming population declines; however, winter microhabitat use and suitability knowledge are lacking for small juvenile salmonids. Our objective was to characterize microhabitat use and suitability for spring Chinook Salmon Oncorhynchus tshawytscha parr during fall and winter. Using radiotelemetry techniques during October–February (2009–2011), we identified fall and winter microhabitat use by spring Chinook Salmon parr in Catherine Creek, northeastern Oregon. Tagged fish occupied two distinct gradient reaches (moderate and low). Using a mixed‐effects logistic regression resource selection function (RSF) model, we found evidence that microhabitat use was similar between free‐flowing and surface ice conditions. However, habitat use shifted between seasons; most notably, there was greater use of silt substrate and areas farther from the bank during winter. Between gradients, microhabitat use differed with greater use of large wood (LW) and submerged aquatic vegetation in the low‐gradient reach. Using a Bayesian RSF approach, we developed gradient‐specific habitat suitability criteria. Throughout the study area, deep depths and slow currents were most suitable, with the exception of the low‐gradient reach where moderate depths were optimal. Near‐cover coarse and fine substrates were most suitable in the moderate‐ and low‐gradient reaches, respectively. Near‐bank LW was most suitable throughout the study area. Multivariate principal component analyses (PCA) indicated co‐occurring deep depths supporting slow currents near cover were intensively occupied in the moderate‐gradient reach. In the low‐gradient reach, PCA indicated co‐occurring moderate depths, slow currents, and near‐bank cover were most frequently occupied. Our study identified suitable and interrelated microhabitat combinations that can guide habitat restoration for fall migrant and overwintering Chinook Salmon parr in Catherine Creek and potentially the Pacific Northwest.

Superfund explanation of significant difference for the Record of Decision (EPA Region 10): United Heckathorn Company, Richmond, CA, November 29, 1996

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

The United States Environmental Protection Agency (EPA) is issuing this explanation of significant differences (ESD) for the United Heckathorn Superfund Site located in Richmond, California (the Site). The US National Oceanic and Atmospheric Administration (NOAA), recommended that the dredging of the Lauritzen Channel and Parr Canal not be conducted during the period from December 1 to March 1 in order to protect the herring spawning season in San Francisco Bay. By this ESD, EPA is now authorizing and allowing marine response actions, including dredging and related activities, in the Lauritzen Channel and Parr Canal, to be conducted on and aftermore » December 1.« less

Atlantic salmon (Salmo salar) require increased dietary levels of B-vitamins when fed diets with high inclusion of plant based ingredients

PubMed Central

Lock, Erik-Jan; Olsvik, Pål Asgeir; Hamre, Kristin; Espe, Marit; Torstensen, Bente Elisabeth; Silva, Joana; Hansen, Ann-Cecilie; Waagbø, Rune; Johansen, Johan S.; Sanden, Monica; Sissener, Nini H.

2016-01-01

Aiming to re-evaluate current recommendations for nutrient supplementations when Atlantic salmon are fed diets based on plant ingredients, two regression experiments, with parr and post-smolt, were conducted. A control diet was included to evaluate if ingredients supplied sufficient nutrients without any added nutrient package (NP). The nutrient package consisted of vitamins B, C, E, minerals, cholesterol, methionine, taurine and histidine. This paper focus on B-vitamins. In parr, growth, health and welfare parameters responded on NP additions, but this was not observed in the seawater stage. During three months of feeding, parr tripled their weight. Parr given diets added the NP above NRC (2011) showed improved protein retention, and reduced liver and viscera indices. Post-smolt fed the same diets during five months showed a doubling of weight, but did not respond to the variation in NP to the same extent as parr. Significant regressions were obtained in body compartments for several of the B-vitamins in the premix. Whole body biotin concentration was unaffected by micronutrient premix level, and mRNA expression of the enzymes dependent of biotin showed only weak increases with increased biotin. Muscle thiamine plateaued at a diet level similar to NRC (2011) recommendation in freshwater, and showed stable values independent on premix addition in seawater. The mRNA expression of the enzyme G6PDH (glucose-6-phosphate dehydrogenase) is sensitive to thiamine availability; results did not indicate any need to add thiamine above levels recommended for fish in general. Niacin showed a steady increase in whole body concentrations as feed niacin increased. Muscle riboflavin peaked at a diet level of 12.4 mg kg−1. Sufficient riboflavin is important to avoid e.g., development of cataract. Cataract was not registered to be any problem, neither in fresh- nor in seawater. Cobalamin (B 12) in muscle and liver was saturated at 0.17 mg kg−1 diet. Muscle pyridoxine showed a dose-dependent level in muscle, and peaked around 10 mg kg −1 diet. White muscle ASAT (asparagine amino transferase) activity steadily increased, with indications of stable values when dietary pyridoxine was around 10–16 mg kg −1 diet. Pantothenic acid increased in gill tissue up to a level of 5.5 mg kg −1 soft gill tissue; at a dietary level of 22 mg kg−1. Improved performance, and coverage of metabolic need for niacin was at a dietary level of 66 mg kg −1, riboflavin 10–12 mg kg−1, pyridoxine 10 mg kg−1 and panthotenic acid 22 mg kg−1. Based on these results, recommended B-vitamin supplementation in plant based diets for Atlantic salmon should be adjusted. PMID:27703849

Determination of Sulfur in Fuel Oils: An Instrumental Analysis Experiment.

ERIC Educational Resources Information Center

Graham, Richard C.; And Others

1982-01-01

Chromatographic techniques are used in conjunction with a Parr oxygen combustion bomb to determine sulfur in fuel oils. Experimental procedures and results are discussed including an emphasis on safety considerations. (SK)

Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model.

PubMed

Orozco-Valencia, Angel Ulises; Gázquez, José L; Vela, Alberto

2017-05-25

Through a simple proposal, the charge transfer obtained from the cornerstone theory of Parr and Pearson is partitioned, for each reactant, in two channels: an electrophilic, through which the species accepts electrons, and the other, a nucleophilic, where the species donates electrons. It is shown that this global model allows us to determine unambiguously the charge-transfer mechanism prevailing in a given reaction. The partitioning is extended to include local effects through the Fukui functions of the reactants. This local model is applied to several emblematic reactions in organic and inorganic chemistry, and we show that besides improving the correlations obtained with the global model it provides valuable information concerning the atoms in the reactants playing the most important roles in the reaction and thus improving our understanding of the reaction under study.

Diagnosis of intraocular lymphosarcoma in a dog by use of a polymerase chain reaction assay for antigen receptor rearrangement.

PubMed

Pate, Diana O; Gilger, Brian C; Suter, Steven E; Clode, Alison B

2011-03-01

A 12-year-old castrated male mixed-breed dog was evaluated because of blepharospasm and blindness affecting both eyes. During examination and diagnostic testing of the dog, fine-needle aspirates of splenic nodules were examined microscopically and stage Vb multicentric large-cell lymphosarcoma was identified. Aqueocentesis was performed, and sample analysis revealed intraocular lymphosarcoma; B-cell neoplasia was confirmed by use of a PCR assay for antigen receptor rearrangement (PARR) performed on samples of aqueous humor. Secondary uveitis and glaucoma were detected bilaterally in addition to chronic superficial corneal ulcerations in the left eye. Treatment for abdominal and intraocular lymphosarcoma involving administration of vincristine, l-asparaginase, cyclophosphamide, doxorubicin, and prednisone was initiated. Secondary uveitis and glaucoma were controlled with topical treatment; however, the corneal ulceration did not resolve. Seven weeks following diagnosis, the dog died as a result of complications related to systemic neoplasia and chemotherapy. In the dog of this report, intraocular lymphosarcoma was diagnosed via PARR performed on samples of aqueous humor. Moreover, the immunophenotype of the neoplastic cells was determined by use of that diagnostic technique. Because secondary uveitis is a common finding in dogs and cats with systemic lymphosarcoma, intraocular lymphosarcoma should be considered as a differential diagnosis; furthermore, investigation (eg, PARR performed on aqueous humor samples) to identify the presence of intraocular lymphosarcoma is warranted, thereby allowing targeted interventions to be considered in management of those patients.

Influence of beaver activity on summer growth and condition of age-2 Atlantic salmon parr

USGS Publications Warehouse

Sigourney, Douglas B.; Letcher, B.H.; Cunjak, R.A.

2006-01-01

The activity of beavers Castor canadensis in freshwater environments can have considerable localized impacts on the physical and biological components of riparian ecosystems. By changing the habitat of a stream, beaver dams can cause spatial variation in growth opportunity that may have direct consequences for the growth of resident fish. In a small stream in eastern Canada, we studied the effects of an ephemeral beaver pond on the growth and maturity of age-2 Atlantic salmon Salmo salar parr tagged with passive integrated transponder tags. Water temperature remained relatively uniform throughout the study site. We found very little movement of recaptured fish in the study site. Fish that were recaptured in the beaver pond displayed faster summer growth rates in both length and mass than fish that were recaptured immediately above or below the pond. We also found that parr in the pond maintained relatively high condition factors, whereas fish above and below the pond appeared to decrease in condition factor throughout the summer. In addition to growth, the maturation rates of age-2 males were higher above the dam than below. This study demonstrates the effect a beaver dam can have on individual growth rates. By influencing growth during sensitive periods, the beaver pond may also influence individual life history pathways. This information could be an important component in ecosystem models that predict the effect of beaver population dynamics on the growth of individual salmonids at the landscape scale. ?? Copyright by the American Fisheries Society 2006.

Idaho Habitat Evaluation for Off-Site Mitigation Record : Annual Report 1988.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Idaho. Dept. of Fish and Game.

1990-03-01

The Idaho Department of Fish and Game (IDFG) has been monitoring and evaluating existing and proposed habitat improvement projects for steelhead and chinook in the Clearwater and Salmon subbasins since 1984. Projects included in the monitoring are funded by, or proposed for funding by, the Bonneville Power Administration (BPA) under the Northwest Power Planning Act as off-site mitigation for downstream hydropower development on the Snake and Columbia Rivers. This monitoring project is also funded under the same authority. A mitigation record is being developed to use actual and potential increases in smolt production as the best measures of benefit frommore » a habitat improvement project. This project is divided into two subprojects: general and intensive monitoring. Primary objectives of the general monitoring subproject are to determine natural production increases due to habitat improvement projects in terms of parr production and to determine natural production status and trends in Idaho. The second objective is accomplished by combining parr density from monitoring and evaluation of BPA habitat projects and from other IDFG management and research activities. The primary objective of the intensive monitoring subproject is to determine the relationships between spawning escapement, parr production, and smolt production in two Idaho streams; the upper Salmon River and Crooked River. Results of the intensive monitoring will be used to estimate mitigation benefits in terms of smolt production and to interpret natural production monitoring in Idaho. 30 refs., 19 figs., 34 tabs.« less

Interactions between riparian shading and food supply: a seasonal comparison of effects on time budgets, space use and growth in Atlantic salmon Salmo salar.

PubMed

Orpwood, J E; Armstrong, J D; Griffiths, S W

2010-11-01

This study examines seasonal (winter v. summer) differences in space-time budgets, food intake and growth of Atlantic salmon Salmo salar parr in a controlled, large-scale stream environment, to examine the direction and magnitude of shifts in behaviour patterns as influenced by the availability of overhead cover and food supply. Salmo salar parr tested in the presence of overhead cover were significantly more nocturnal and occupied more peripheral positions than those tested in the absence of overhead cover. This increase in nocturnal activity was driven primarily by increased activity at night, accompanied by a reduction in daytime activity during winter. The presence of overhead cover had no effect on rates of food intake or growth for a given food supply in a given season. Growth rates were significantly higher for fish subjected to a high food supply than those subjected to a low food supply. Food supply did not affect the extent to which S. salar parr were nocturnal. These results were consistent between winter and summer. The use of riparian shading as a management technique to mitigate the effects of warming allows the adoption of more risk-averse foraging behaviour and may be particularly beneficial in circumstances where it serves also to increase the availability of food. © 2010 Crown Copyright Marine Scotland. Journal of Fish Biology © 2010 The Fisheries Society of the British Isles.

On the phase diagram of water with density functional theory potentials: the melting temperature of Ice I-h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.

2009-06-11

The melting temperature (Tm) of ice Ih was determined from constant enthalphy (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations to be 417±3 K for the Perdew-Burke-Ernzerhof (PBE) and 411±4 K for the Becke-Lee-Yang-Parr (BLYP) density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P = 2,500 and 10,000 bar and a density ρ = 1 g/cm3, respectively. This suggests that ambient condition simulations at ρ = 1 g/cm3 will rather describe a supercooled state that is overstructured when compared to liquid water. This work was supported by the US Department of Energy Office of Basic Energy Sciences' Chemicalmore » Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

PubMed

Xu, Xin; Goddard, William A

2004-03-02

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

Environment of the Gamma-Ray Burst GRB 971214: A Giant H ii Region Surrounded by a Galactic Supershell.

PubMed

Ahn

2000-02-10

Among a number of gamma-ray bursts whose host galaxies are known, GRB 971214 stands out for its high redshift (z>/=3) and the Lyalpha emission line having a P Cygni-type profile, which is interpreted to be a direct consequence of the expanding supershell. From a profile-fitting analysis, we estimate the expansion velocity of the supershell (vexp=1500 km s-1) and the neutral column density (NHi=1020 cm -2). The redshift z=3.418 of the host galaxy proposed by Kulkarni et al. in 1998 has been revised to be z=3.425 from our profile analysis. The observed Lyalpha profile is fitted well by a Gaussian curve, which yields the Lyalpha luminosity LLyalpha=&parl0;1.8+/-0.8&parr0;x1042 ergs s-1. Assuming that the photon source is a giant H ii region, we deduce the electron number density in the H ii region ne=&parl0;40+/-10&parr0;&parl0;L/LLyalpha&parr0;0.5&parl0;R/100 pc&parr0;-1.5 cm-3, which corresponds to the illumination by about 104 O5 stars. We estimate the star formation rate to be RSF=7+/-3 M middle dot in circle yr-1 with the internal and the Galactic extinction corrected. The theory on the evolution of supernova remnants is used to propose that the supershell is at the adiabatic phase, with its radius R=18E1&solm0;253 pc, its age t=4.7x103E1&solm0;253 yr, and the density of the ambient medium n1=5.4E-1&solm0;253 cm-3, where E53=E&solm0;1053 ergs; we estimate the kinetic energy of the supershell to be Ek=7.3x1052E53 ergs. These values are consistent with the hypothesis that the supershell is the remnant of a gamma-ray burst. We note similarities between supershells found in nearby galaxies and remote primeval galaxies and propose that the gamma-ray burst may have occurred in a giant H ii region whose environment is similar to that in star-forming galaxies.

Salmon Supplementation Studies in Idaho Rivers, 1996-1998 Progress Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reighn, Christopher A.; Lewis, Bert; Taki, Doug

1999-06-01

Information contained in this report summarizes the work that has been done by the Shoshone-Bannock Tribes Fisheries Department under BPA Project No. 89-098-3, Contract Number 92-BI-49450. Relevant data generated by the Shoshone-Bannock Tribe will be collated with other ISS cooperator data collected from the Salmon and Clearwater rivers and tributary streams. A summary of data presented in this report and an initial project-wide level supplementation evaluation will be available in the ISS 5 year report that is currently in progress. The Shoshone-Bannock Tribal Fisheries Department is responsible for monitoring a variety of chinook salmon (Oncorhynchus tshawytscha) production parameters as partmore » of the Idaho Supplementation Studies (BPA Project No. 89-098-3, Contract Number 92-BI-49450). Parameters include parr abundance in tributaries to the upper Salmon River; adult chinook salmon spawner abundance, redd counts, and carcass collection. A rotary screw trap is operated on the East Fork Salmon River and West Fork Yankee Fork Salmon River to enumerate and PIT-tag chinook smolts. These traps are also used to monitor parr movement, and collect individuals for the State and Tribal chinook salmon captive rearing program. The SBT monitors fisheries parameters in the following six tributaries of the Salmon River: Bear Valley Creek, East Fork Salmon River, Herd Creek, South Fork Salmon River, Valley Creek, and West Fork Yankee Fork. Chinook populations in all SBT-ISS monitored streams continue to decline. The South Fork Salmon River and Bear Valley Creek have the strongest remaining populations. Snorkel survey methodology was used to obtain parr population estimates for ISS streams from 1992 to 1997. Confidence intervals for the parr population estimates were large, especially when the populations were low. In 1998, based on ISS cooperator agreement, snorkeling to obtain parr population estimates was ceased due to the large confidence intervals. A rotary screw trap was operated on the West Fork Yankee Fork during the spring, summer, and fall of 1998 to monitor juvenile chinook migration. A screw trap was also operated on the East Fork of the Salmon River during the spring and fall from 1993 to 1997. Supplementation treatments have occurred on the South Fork Salmon River (IDFG), the East Fork Salmon River (EFSR), and the West Fork Yankee Fork of the Salmon River (WFYF). The EFSR received supplementation treatments yearly through 1995. There have been no treatments since 1995, and no significant future treatments from local broodstock are planned due to extremely poor escapement. The WFYF received a single presmolt treatment in 1994. There was an egg and adult release treatment in 1998 from the captive rearing program, not part of the original ISS study. Similarly, no significant future treatments are planned for the West Fork Yankee Fork due to extremely poor escapement. However, small scale experimental captive rearing and broodstock techniques are currently being tested with populations from the EFSR and WFYF. Captive rearing/broodstock techniques could potentially provide feedback for evaluation of supplementation. The other three SBT-ISS streams are control streams and do not receive supplementation treatments.« less

Humor. Beginnings Workshop.

ERIC Educational Resources Information Center

Elkind, David; Parr, Jerry; Duffy, Vincent; Strader, Bill; Stephens, Karen

2000-01-01

Presents five articles on humor in early child care: (1) "What Makes Young Children Laugh?" (David Elkind); (2) "Humor as a Tool in the Workplace" (Jerry Parr); (3) "Vincent's Vignettes" (Vincent Duffy); (4) "Family Humor" (Bill Strader); and (5) "Books to Tickle Funny Bones" (Karen Stephens). (SD)

Effects of feed quality and quantity on growth, early maturation and smolt development in hatchery-reared landlocked Atlantic salmon Salmo salar.

PubMed

Norrgård, J R; Bergman, E; Greenberg, L A; Schmitz, M

2014-10-01

The effects of feed quality and quantity on growth, early male parr maturation and development of smolt characteristics were studied in hatchery-reared landlocked Atlantic salmon Salmo salar. The fish were subjected to two levels of feed rations and two levels of lipid content from first feeding until release in May of their second year. Salmo salar fed high rations, regardless of lipid content, grew the most and those fed low lipid feed with low rations grew the least. In addition, fish fed low lipid feed had lower body lipid levels than fish fed high lipid feed. Salmo salar from all treatments showed some reduction in condition factor (K) and lipid levels during their second spring. Smolt status was evaluated using both physiological and morphological variables. These results, based on gill Na(+) , K(+) -ATPase (NKA) enzyme activity, saltwater tolerance challenges and visual assessments, were consistent with each other, showing that S. salar from all treatments, except the treatment in which the fish were fed low rations with low lipid content, exhibited characteristics associated with smolting at 2 years of age. Sexually mature male parr from the high ration, high lipid content treatment were also subjected to saltwater challenge tests, and were found to be unable to regulate plasma sodium levels. The proportion of sexually mature male parr was reduced when the fish were fed low feed rations, but was not affected by the lipid content of the feed. Salmo salar fed low rations with low lipid content exhibited the highest degree of severe fin erosion. © 2014 The Fisheries Society of the British Isles.

The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

NASA Astrophysics Data System (ADS)

Förner, Wolfgang

1992-03-01

Ab initio investigations of the bond alternation in butadiene are presented. The atomic basis sets applied range from minimal to split valence plus polarization quality. With the latter one the Hartree-Fock limit for the bond alternation is reached. Correlation is considered on Møller-Plesset many-body perturbation theory of second order (MP2), linear coupled cluster doubles (L-CCD) and coupled cluster doubles (CCD) level. For the smaller basis sets it is shown that for the bond alternation π-π correlations are essential while the effects of σ-σ and σ-π correlations are, though large, nearly independent of bond alternation. On MP2 level the variation of σ-π correlation with bond alternation is surprisingly large. This is discussed as an artefact of MP2. Comparative Su-Schrieffer-Heeger (SSH) and Pariser-Parr-Pople (PPP) calculations show that these models in their usual parametrizations cannot reproduce the ab initio results.

Wavelength regulation in bacteriorhodopsin and halorhodopsin: A Pariser-Parr-Pople multireference double excitation configuration interaction study of retinal dyes

NASA Astrophysics Data System (ADS)

Grossjean, Michael F.; Tavan, Paul

1988-04-01

A Pariser-Parr-Pople (PPP) Hamiltonian is employed to study many-electron excitations in protonated and unprotonated retinal Schiff bases. Excited states are described by a multireference double excitation configuration interaction expansion (MRD-CI) and a simplified perturbational treatment. The effects of electron correlation on the spectra of retinal dyes are analyzed and compared with experimental data. It is shown that the spectra of retinal Schiff bases are much more sensitive to the effects of protonation and charge environment than previously assumed. Based on an analysis of observations the computational results demonstrate that varying counterion distance is the essential mechanism of wavelength regulation in the retinal proteins bacteriohodopsin (BR) and halorhodopsin (HR). Spectral properties of intermediates of the photocycles of BR and HR are predicted and it is shown that available spectroscopic data are compatible with a 13,14-cis model of these cycles. Independent evidence is provided that the quantum yield of photoisomerization in BR is 0.6.

Cluster studies of La[sub 2]CuO[sub 4]: A mapping onto the Pariser--Parr--Pople (PPP) model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, R.L.

1993-06-01

The techniques of [ital ab] [ital initio] electronic structure theory are used to study Cu[sub 2]O[sub 7] and Cu[sub 2]O[sub 11] cluster models of La[sub 2]CuO[sub 4]. Fair agreement is obtained with the experimentally determined spin exchange constant [ital J] (90 meV calculated vs 125 meV measured) at the expense of quite large configuration interactions (CI) expansions. Results for various charge states of the cluster are well described by a single-band'' Pariser--Parr--Pople (PPP) model. As in earlier local-density-functional (LDF) based parameter determinations, the present work suggests these materials fall in the strong coupling regime. However, a significant intersite Coulomb repulsionmore » is found in the present research. It is of sufficient strength [ital V][similar to][ital U]/5 to indicate that charge fluctuations may be more important in these materials than generally believed.« less

Evidence for an autumn downstream migration of Atlantic salmon Salmo salar (Linnaeus) and brown trout Salmo trutta (Linnaeus) parr to the Baltic Sea

NASA Astrophysics Data System (ADS)

Taal, Imre; Kesler, Martin; Saks, Lauri; Rohtla, Mehis; Verliin, Aare; Svirgsden, Roland; Jürgens, Kristiina; Vetemaa, Markus; Saat, Toomas

2014-06-01

In the eastern Baltic rivers, anadromous salmonid parr are known to smoltify and migrate to the sea from March until June, depending on latitude, climate and hydrological conditions. In this study, we present the first records of autumn descent of brown trout Salmo trutta and Atlantic salmon Salmo salar from the Baltic Sea Basin. Otolith microchemistry analyses revealed that these individuals hatched in freshwater and had migrated to the brackish water shortly prior to capture. The fish were collected in 2006, 2008, 2009 and 2013 from Eru Bay (surface salinity 4.5-6.5 ‰), Gulf of Finland. This relatively wide temporal range of observations indicates that the autumn descent of anadromous salmonids is not a random event. These results imply that autumn descent needs more consideration in the context of the effective stock management, assessment and restoration of Baltic salmonid populations and their habitats.

Genetic variation in threshold reaction norms for alternative reproductive tactics in male Atlantic salmon, Salmo salar.

PubMed

Piché, Jacinthe; Hutchings, Jeffrey A; Blanchard, Wade

2008-07-07

Alternative reproductive tactics may be a product of adaptive phenotypic plasticity, such that discontinuous variation in life history depends on both the genotype and the environment. Phenotypes that fall below a genetically determined threshold adopt one tactic, while those exceeding the threshold adopt the alternative tactic. We report evidence of genetic variability in maturation thresholds for male Atlantic salmon (Salmo salar) that mature either as large (more than 1 kg) anadromous males or as small (10-150 g) parr. Using a common-garden experimental protocol, we find that the growth rate at which the sneaker parr phenotype is expressed differs among pure- and mixed-population crosses. Maturation thresholds of hybrids were intermediate to those of pure crosses, consistent with the hypothesis that the life-history switch points are heritable. Our work provides evidence, for a vertebrate, that thresholds for alternative reproductive tactics differ genetically among populations and can be modelled as discontinuous reaction norms for age and size at maturity.

The effect of chronic chromium exposure on the health of Chinook salmon (Oncorhynchus tshawytscha)

USGS Publications Warehouse

Farag, A.M.; May, T.; Marty, G.D.; Easton, M.; Harper, D.D.; Little, E.E.; Cleveland, L.

2006-01-01

This study was designed to determine fish health impairment of Chinook salmon (Oncorhynchus tshawytscha) exposed to chromium. Juvenile Chinook salmon were exposed to aqueous chromium concentrations (0–266 μg l−1) that have been documented in porewater from bottom sediments and in well waters near salmon spawning areas in the Columbia River in the northwestern United States. After Chinook salmon parr were exposed to 24 and 54 μg Cr l−1 for 105 days, neither growth nor survival of parr was affected. On day 105, concentrations were increased from 24 to 120 μg Cr l−1and from 54 to 266 μg Cr l−1 until the end of the experiment on day 134. Weight of parr was decreased in the 24/120 μg Cr l−1 treatment, and survival was decreased in the 54/266 μg Cr l−1 treatment. Fish health was significantly impaired in both the 24/120 and 54/266 μg Cr l−1 treatments. The kidney is the target organ during chromium exposures through the water column. The kidneys of fish exposed to the greatest concentrations of chromium had gross and microscopic lesions (e.g. necrosis of cells lining kidney tububules) and products of lipid peroxidation were elevated. These changes were associated with elevated concentrations of chromium in the kidney, and reduced growth and survival. Also, variations in DNA in the blood were associated with pathological changes in the kidney and spleen. These changes suggest that chromium accumulates and enters the lipid peroxidation pathway where fatty acid damage and DNA damage (expressed as chromosome changes) occur to cause cell death and tissue damage. While most of the physiological malfunctions occurred following parr exposures to concentrations ≥120 μg Cr l−1, nuclear DNA damage followed exposures to 24 μg Cr l−1, which was the smallest concentration tested. The abnormalities measured during this study are particularly important because they are associated with impaired growth and reduced survival at concentrations ≥120 μg Cr l−1. Therefore, these changes can be used to investigate the health of resident fish in natural waters with high chromium concentrations as well as provide insight into the mechanisms of chromium toxicity.

Music for Their Minds

ERIC Educational Resources Information Center

Shore, Rebecca; Strasser, Janis

2006-01-01

Hearing causes brain cells (neurons) to connect and neural networks to form. Advanced brain-scan technology and neuroscience research reveal that when children participate in music, the brain "light[s] up like a Christmas tree" in many different areas (Parr, Radford, & Snyder 1998, cited in Isenberg & Jalongo 2001, 159). The growing neural…

Xylo-oligosaccharides production by autohydrolysis of corn fiber separated from DDGS

USDA-ARS?s Scientific Manuscript database

Xylo-oligosaccharides (XOS) are reported to have beneficial health properties, and are considered to be functional food ingredients. XOS was produced using corn fiber separated from distillers dried grains with solubles (DDGS). Corn fiber was treated with deionized water in a Parr-reactor, at temper...

Steelhead Supplementation Studies; Steelhead Supplementation in Idaho Rivers, Annual Report 2002.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Byrne, Alan

The Steelhead Supplementation Study (SSS) has two broad objectives: (1) investigate the feasibility of supplementing depressed wild and natural steelhead populations using hatchery populations, and (2) describe the basic life history and genetic characteristics of wild and natural steelhead populations in the Salmon and Clearwater Basins. Idaho Department of Fish and Game (IDFG) personnel stocked adult steelhead from Sawtooth Fish Hatchery into Frenchman and Beaver creeks and estimated the number of age-1 parr produced from the outplants since 1993. On May 2, 2002, both Beaver and Frenchman creeks were stocked with hatchery adult steelhead. A SSS crew snorkeled the creeksmore » in August 2002 to estimate the abundance of age-1 parr from brood year (BY) 2001. I estimated that the yield of age-1 parr per female stocked in 2001 was 7.3 and 6.7 in Beaver and Frenchman creeks, respectively. SSS crews stocked Dworshak hatchery stock fingerlings and smolts from 1993 to 1999 in the Red River drainage to assess which life stage produces more progeny when the adults return to spawn. In 2002, Clearwater Fish Hatchery personnel operated the Red River weir to trap adults that returned from these stockings. Twelve PIT-tagged adults from the smolt releases and one PIT-tagged adult from fingerling releases were detected during their migration up the mainstem Columbia and Snake rivers, but none from either group were caught at the weir. The primary focus of the study has been monitoring and collecting life history information from wild steelhead populations. An adult weir has been operated annually since 1992 in Fish Creek, a tributary of the Lochsa River. The weir was damaged by a rain-on-snow event in April 2002 and although the weir remained intact, some adults were able to swim undetected through the weir. Despite damage to the weir, trap tenders captured 167 adult steelhead, the most fish since 1993. The maximum likelihood estimate of adult steelhead escapement was 242. A screw trap has been operated annually in Fish Creek since 1994 to estimate the number of emigrating parr and smolts. I estimated that 18,687 juvenile steelhead emigrated from Fish Creek in 2002, the lowest number of migrants since 1998. SSS crews snorkeled three streams in the Selway River drainage and 10 streams in the Lochsa River drainage to estimate juvenile steelhead densities. The densities of age-1 steelhead parr declined in all streams compared to the densities observed in 2001. The age-1 densities in Fish Creek and Gedney Creek were the lowest observed since this project began monitoring those populations in 1994. The SSS crews and other cooperators tagged more than 12,000 juvenile steelhead with passive integrated transponder (PIT) tags in 2002. In 2002, technicians mounted and aged steelhead scales that were collected from 1998 to 2001. A consensus was reached among technicians for age of steelhead juveniles from Fish Creek. Scales that were collected in other streams were aged by at least one reader; however, before a final age is assigned to these fish, the age needs to be verified by another reader and any age differences among readers resolved. Dr. Jennifer Nielsen, at the U.S. Geological Survey Alaska Biological Science Center, Anchorage continued the microsatellite analysis of the steelhead tissue samples that were collected from Idaho streams in 2000. Two thousand eighteen samples from 40 populations were analyzed. The analysis of the remaining 39 populations is continuing.« less

21 CFR 177.1980 - Vinyl chloride-propylene copolymers.

Code of Federal Regulations, 2010 CFR

2010-04-01

... quantitatively transferred to a 22-milliliter Parr bomb fusion cup and gently evaporated to dryness. To the... gram potassium nitrate; and the contents are mixed thoroughly. The bomb is assembled, water is added to the recess at the top of the bomb and ignition is conducted in the usual fashion using a Meeker burner...

Oxygen Saturation during Transport to the Recovery Room in Patients over Age Sixty.

DTIC Science & Technology

anesthesia recovery room (PARR), has not been studied specifically in patients over 60 years of age . This study identifies alterations in oxygen saturation...during post-anesthesia transport in this age group. Specifically, this investigation quantifies the incidence of a decrease in SaO2 to 90% (defined in

Assessing peracetic acid as a means to control post-vaccination Saprolegniasis in Atlantic salmon Salmo salar parr in recirculation aquaculture systems

USDA-ARS?s Scientific Manuscript database

Land-based closed containment facilities, utilizing recirculation aquaculture system (RAS) technologies, can reduce or eliminate the introduction of obligate fish pathogens. Regardless, the presence of opportunistic pathogens must be assumed, and these agents can cause disease during unfavorable con...

THE INTERACTION OF PARAMAGNETIC RELAXATION REAGENTS WITH INTRA- AND INTERMOLECULAR HYDROGEN BONDED PHENOLS

EPA Science Inventory

Intermolecular electron-nuclear 13-C relaxation times (T(1)sup e's) from solutions containing the paramagnetic relaxation reagent (PARR), Cr(acac)3, used in conjunction with 13-C T(1)'s in diamagnetic solutions (intramolecular 13-C - (1)H dipolar T(1)'s) provide a significant inc...

Embedded Incremental Feature Selection for Reinforcement Learning

DTIC Science & Technology

2012-05-01

Prior to this work, feature selection for reinforce- ment learning has focused on linear value function ap- proximation ( Kolter and Ng, 2009; Parr et al...InProceed- ings of the the 23rd International Conference on Ma- chine Learning, pages 449–456. Kolter , J. Z. and Ng, A. Y. (2009). Regularization and feature

Introducing Digital Storytelling to Influence the Behavior of Children and Adolescents

ERIC Educational Resources Information Center

Sawyer, Cheryl B.; Willis, Jana M.

2011-01-01

Storytelling as a creative counseling tool for children is well supported in counseling literature (Bradley, Whiting, Hendricks, Parr, & Jones, 2008; Burns, 2004; Pehrsson, 2005). Storytelling, whether in the form of oral, pictorial, written, or film media, has been an essential element in the lives of mankind throughout history (McClean, 2007).…

Diel and seasonal variation in food habits of Atlantic salmon parr in a small stream

USGS Publications Warehouse

Grader, M.; Letcher, B.H.

2006-01-01

The diel and seasonal food habits of young-of-year (YOY) and post-young-of-year (PYOY) Atlantic salmon (Salmo salar) parr were assayed over the course of 11 months in the West Brook, Massachusetts USA. Gut fullness of YOY salmon did not vary significantly among months. PYOY salmon exhibited significant seasonal differences in gut fullness, with peak fullness occurring in the spring and late fall. Significant diel differences in PYOY gut fullness occurred in June and April, with peak fullness always occurring at dawn. Prey composition varied substantially among months. Dominant prey items of PYOY salmon were baetid mayflies in June, July, and August, limnephilid caddisflies in October and November, and ephemerellid mayflies in February and April. Few differences in prey composition between PYOY and YOY salmon were observed. Fish growth was unrelated to prey availability, but gut fullness explained up to 97% of growth variation across seasons. Results suggest that spring and fall are critical periods of feeding for PYOY salmon and that diel feeding intensity shifts seasonally.

Dilute phosphoric acid-catalysed hydrolysis of municipal bio-waste wood shavings using autoclave parr reactor system.

PubMed

Orozco, Angela M; Al-Muhtaseb, Ala'a H; Albadarin, Ahmad B; Rooney, David; Walker, Gavin M; Ahmad, Mohammad N M

2011-10-01

The visibility of using municipal bio-waste, wood shavings, as a potential feedstock for ethanol production was investigated. Dilute acid hydrolysis of wood shavings with H₃PO₄ was undertaken in autoclave parr reactor. A combined severity factor (CSF) was used to integrate the effects of hydrolysis times, temperature and acid concentration into a single variable. Xylose concentration reached a maximum value of 17 g/100 g dry mass corresponding to a yield of 100% at the best identified conditions of 2.5 wt.% H₃PO₄, 175 °C and 10 min reaction time corresponding to a CSF of 1.9. However, for glucose, an average yield of 30% was obtained at 5 wt.% H₃PO₄, 200 °C and 10 min. Xylose production increased with increasing temperature and acid concentration, but its transformation to the degradation product furfural was also catalysed by those factors. The maximum furfural formed was 3 g/100 g dry mass, corresponding to the 24% yield. Copyright © 2011 Elsevier Ltd. All rights reserved.

An intelligent planning and scheduling system for the HST servicing missions

NASA Technical Reports Server (NTRS)

Johnson, Jay; Bogovich, Lynn; Tuchman, Alan; Kispert, Andrew; Page, Brenda; Burkhardt, Christian; Littlefield, Ronald; Mclean, David; Potter, William; Ochs, William

1993-01-01

A new, intelligent planning and scheduling system has been delivered to NASA-Goddard Space Flight Center (GSFC) to provide support for the up-coming Hubble Space Telescope (HST) Servicing Missions. This new system is the Servicing Mission Planning and Replanning Tool (SM/PART). SM/PART is written in C and runs on a UNlX-based workstation (IBM RS/6000) under Motif. SM/PART effectively automates the complex task of building or rebuilding integrated timelines and command plans which are required by HST Servicing Mission personnel at their consoles during the missions. SM/PART is able to quickly build or rebuild timelines based on information stored in a Knowledge Base (KB) by using an Artificial Intelligence (AI) tool called the Planning And Resource Reasoning (PARR) shell. After a timeline has been built in the batch mode, it can be displayed and edited in an interactive mode with help from the PARR shell. Finally a detailed command plan is generated. The capability to quickly build or rebuild timelines and command plans provides an additional safety factor for the HST, Shuttle and Crew.

Plasticity in response to feed availability: Does feeding regime influence the relative growth performance of domesticated, wild and hybrid Atlantic salmon Salmo salar parr?

PubMed

Harvey, A C; Solberg, M F; Glover, K A; Taylor, M I; Creer, S; Carvalho, G R

2016-09-01

Growth of farmed, wild and F1 hybrid Atlantic salmon parr Salmo salar was investigated under three contrasting feeding regimes in order to understand how varying levels of food availability affects relative growth. Treatments consisted of standard hatchery feeding (ad libitum), access to feed for 4 h every day, and access to feed for 24 h on three alternate days weekly. Mortality was low in all treatments, and food availability had no effect on survival of all groups. The offspring of farmed S. salar significantly outgrew the wild S. salar, while hybrids displayed intermediate growth. Furthermore, the relative growth differences between the farmed and wild S. salar did not change across feeding treatments, indicating a similar plasticity in response to feed availability. Although undertaken in a hatchery setting, these results suggest that food availability may not be the sole driver behind the observed reduced growth differences found between farmed and wild fishes under natural conditions. © 2016 The Fisheries Society of the British Isles.

High resolution melting analysis (HRM) for the assessment of clonality in feline B-cell lymphomas.

PubMed

Henrich, Manfred; Scheffold, Svenja; Hecht, Werner; Reinacher, Manfred

2018-06-01

Analysis of clonality is gaining importance in diagnosing lymphomas in veterinary medicine. Usually, PCR for the analysis of antigen receptor rearrangement (PARR) is followed by electrophoretic separation of the PCR products. Aim of this study was to test the feasibility of HRM for the assessment of clonality in B-cell lymphomas of cats. High resolution melting analysis differentiates PCR products by their different melting point using the decrease in fluorescence of an intercalating dye during melting of the PCR product. Additionally, the method is easy to use with no post-PCR manipulation of the samples. Forty-seven feline B-cell lymphomas and 31 reactive lymphatic proliferations of cats were investigated by PARR followed either by capillary electrophoresis or an HRM assay. To objectify the interpretation of the HRM results a recently published mathematical approach was applied to the melting curve. To overcome discrepancies between the visual interpretation and the mathematical approach, the latter was modified to include testing of reproducibility and recognition of pseudoclonality. In 11 of 47 lymphoma cases clonal populations were detectable by HRM assay compared to 14 of 47 lymphomas in which clonal populations were detected by capillary electrophoresis assay. Neither of the methods showed a clonal pattern in any of the reactive samples. However, the HRM assay showed a unique pattern in cases of follicular lymphatic hyperplasia that had no corresponding pattern in capillary electrophoresis. The capillary electrophoresis assay could identify 3 lymphomas that were not detected by the HRM assay and is therefore regarded superior to the HRM assay. The comparison however, was hampered by the overall bad performance of the PARR, that might be the consequence of insufficient primer binding due to somatic hypermutation of the binding sites during antigen stimulated proliferation of the B lymphocytes. Copyright © 2018 Elsevier B.V. All rights reserved.

The Experiences and Development of Undergraduate Adult Black Women

ERIC Educational Resources Information Center

Clark, Joni Denise Dent

2012-01-01

Just as there are reasons why Black American women decide not to attend college or to dropout of college when they are young, there are reasons why they choose to enter or reenter college as adults. Among those reasons are self-fulfillment, career aspirations, financial incentives offered by employers, and military benefits (Parr, 2000; Richardson…

Salmon returns and consumer fitness: growth and energy storage in stream-dwelling salmonids increases with spawning salmon abundance

USDA-ARS?s Scientific Manuscript database

We examined how biomass of marine-derived nutrients (MDN), in the form of spawning Pacific salmon, influenced the nutritional status and nitrogen stable isotope ratios (d15N) of stream-dwelling fishes. We sampled coho salmon (Oncorhynchus kisutch) parr and juvenile Dolly Varden (Salvelinus malma) d...

21 CFR 177.1950 - Vinyl chloride-ethylene copolymers.

Code of Federal Regulations, 2011 CFR

2011-04-01

... clean 22-milliliter Parr cup, also on the steam plate. The solution is evaporated to dryness. Next 0.25 gram of sucrose and 0.5 gram of benzoic acid are added to the cup. One scoop (approximately 15 grams) of sodium peroxide is then added to the cup. The bomb is assembled and ignition is conducted in the...

Investigating the effectiveness of peracetic acid to reduce post-vaccination Saprolegnia spp.-associated mortality in Atlantic salmon parr while assessing impact on nitrification in recirculation aquaculture systems

USDA-ARS?s Scientific Manuscript database

Closed containment operations utilizing recirculation aquaculture systems (RAS) can provide critical barriers to the introduction of obligate fish pathogens (Timmons and Ebeling, 2010); however, opportunistic pathogens will be present and can cause disease when conditions favor these agents. One par...

Assessing the effectiveness of peracetic acid to remediate post-vaccination Saprolegnia spp.-associated mortality in Atlantic salmon Salmo salar parr in recirculation aquaculture systems

USDA-ARS?s Scientific Manuscript database

Disease is a major barrier to aquaculture production worldwide, and within the salmon industry it is responsible for the majority of market supply fluctuation. Ubiquitous oomycetes of the Saprolegnia genus are particularly problematic disease agents, associated with an estimated 10% mortality among ...

Synthesis and cure kinetics of liquefied wood/phenol/formaldehyde resins

Treesearch

Hui Pan; Todd F. Shupe; Chung-Yun Hse

2008-01-01

Wood liquefaction was conducted at a 2/1 phenol/wood ratio in two different reactors: (1) an atmospheric three-necked flask reactor and (2) a sealed Parr reactor. The liquefied wood mixture (liquefied wood, unreacted phenol, and wood residue) was further condensed with formaldehyde under acidic conditions to synthesize two novolac-type liquefied wood/phenol/...

Characterization of novolac type liquefied wood/phenol/formaldehyde (LWPF) resin

Treesearch

Hui Pan; Todd F. Shupe; Chung-Yun Hse

2009-01-01

Novolac type liquefied wood/phenol/formaldehyde (LWPF) resins were synthesized from liquefied wood and formaldehyde. The average molecular weight of the LWPF resin made from the liquefied wood reacted in an atmospheric three neck flask increased with increasing P/W ratio. However, it decreased with increasing phenol/wood ratio when using a sealed Parr reactor. On...

Modeling relationships between landscape-level attributes and snorkel counts of chinook salmon and steelhead parr in Idaho

Treesearch

William L. Thompson; Danny C. Lee

2000-01-01

Knowledge of environmental factors impacting anadromous salmonids in their freshwater habitats, particularly at large spatial scales, may be important for restoring them to previously recorded levels in the northwestern United States. Consequently, we used existing data sets and an information-theoretic approach to model landscape-level attributes and snorkel count...

Wood liquefaction and its application to Novolac resin

Treesearch

Hui Pan; Chung-Yun Hse; Todd F. Shupe

2009-01-01

Wood liquefaction was conducted using phenol as a reagent solvent with a weak acid catalyst in two different reactors: (Alma et al., 1995a.) an atmospheric glass reactor and (Alma et al., 1995b.) a sealed Parr® reactor. Residues were characterized by wet chemical analyses, Fourier transform infrared (FT-IR) spectroscopy, and X-ray diffraction (XRD). The FT-IR...

75 FR 74704 - South Carolina Electric and Gas Company; Notice of Application for Amendment of License and...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-01

... Company, Mail Code A221, 220 Operation Way, Cayce, South Carolina 29033-3701. Tel: (803) 217-9162. i. FERC... withdrawal from, and discharge to, the Project's Monticello and Parr reservoirs to serve the construction and operation needs of two new nuclear generating plants at the V.C. Summer Nuclear Station. To facilitate this...

78 FR 54647 - Change in Bank Control Notices; Acquisitions of Shares of a Bank or Bank Holding Company

Federal Register 2010, 2011, 2012, 2013, 2014

2013-09-05

... September 18, 2013. A. Federal Reserve Bank of Atlanta (Chapelle Davis, Assistant Vice President) 1000..., Mark G. Morse Family Trust, Jennifer L. Parr, Jennifer L. Family Trust, Trust L. Matthews, and Tracy L... Board. [FR Doc. 2013-21480 Filed 9-4-13; 8:45 am] BILLING CODE 6210-01-P ...

Valence-bond theory of linear Hubbard and Pariser-Parr-Pople models

NASA Astrophysics Data System (ADS)

Soos, Z. G.; Ramasesha, S.

1984-05-01

The ground and low-lying states of finite quantum-cell models with one state per site are obtained exactly through a real-space basis of valence-bond (VB) diagrams that explicitly conserve the total spin. Regular and alternating Hubbard and Pariser-Parr-Pople (PPP) chains and rings with Ne electrons on N(<=12) sites are extrapolated to infinite arrays. The ground-state energy and optical gap of regular U=4|t| Hubbard chains agree with exact results, suggesting comparable accuracy for alternating Hubbard and PPP models, but differ from mean-field results. Molecular PPP parameters describe well the excitations of finite polyenes, odd polyene ions, linear cyanine dyes, and slightly overestimate the absorption peaks in polyacetylene (CH)x. Molecular correlations contrast sharply with uncorrelated descriptions of topological solitons, which are modeled by regular polyene radicals and their ions for both wide and narrow alternation crossovers. Neutral solitons have no midgap absorption and negative spin densities, while the intensity of the in-gap excitation of charged solitons is not enhanced. The properties of correlated states in quantum-cell models with one valence state per site are discussed in the adiabatic limit for excited-state geometries and instabilities to dimerization.

Steelhead Supplementation in Idaho Rivers, 1993-1999 Summary Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Byrne, Alan

2001-02-01

The Steelhead Supplementation Study has conducted field experiments since 1993 that assess the ability of hatchery stocks to reestablish natural populations. We have stocked hatchery adult steelhead Oncorhynchus mykiss trapped at Sawtooth Fish Hatchery in Beaver Creek yearly and Frenchman creeks when enough fish were available. We stocked Dworshak Hatchery stock fingerlings in the South Fork Red River from 1993 to 1996 and smolts in Red River from 1996 to 1999. Although results from all experiments are not complete, preliminary findings indicate that these hatchery stocks will not reestablish natural steelhead populations. We focused most of our effort on monitoringmore » and evaluating wild steelhead stocks. We operated a temporary weir to estimate the wild steelhead escapement in Fish Creek, a tributary of the Lochsa River. We snorkeled streams to monitor juvenile steelhead abundance, captured and tagged steelhead with Passive Integrated Transponder (PIT) tags, and recorded stream temperatures in the Clearwater and Salmon River drainages. We operated screw traps in five to ten streams each year. We have documented growth rates in Fish and Gedney creeks, age of parr in Fish Creek, Gedney Creek, Lick Creek, and Rapid River, and documented parr and smolt migration characteristics. This report summarizes our effort during the years 1993 to 1999.« less

Investigations into the Early Life-history of Naturally Produced Spring Chinook Salmon and Summer Steelhead in the Grande Ronde River Basin, Annual Report 2001.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reischauer, Alyssa; Monzyk, Frederick; Van Dyke, Erick

2003-06-01

We determined migration timing and abundance of juvenile spring chinook salmon Oncorhynchus tshawytscha and juvenile steelhead/rainbow trout Oncorhynchus mykiss using rotary screw traps on four streams in the Grande Ronde River basin during the 2001 migratory year (MY 2001) from 1 July 2000 through 30 June 2001. Based on migration timing and abundance, two distinct life-history strategies of juvenile spring chinook and O. mykiss could be distinguished. An 'early' migrant group left upper rearing areas from 1 July 2000 through 29 January 2001 with a peak in the fall. A 'late' migrant group descended from upper rearing areas from 30more » January 2001 through 30 June 2001 with a peak in the spring. The migrant population of juvenile spring chinook salmon in the upper Grande Ronde River in MY 2001 was very low in comparison to previous migratory years. We estimated 51 juvenile spring chinook migrated out of upper rearing areas with approximately 12% of the migrant population leaving as early migrants to overwinter downstream. In the same migratory year, we estimated 16,067 O. mykiss migrants left upper rearing areas with approximately 4% of these fish descending the upper Grande Ronde River as early migrants. At the Catherine Creek trap, we estimated 21,937 juvenile spring chinook migrants in MY 2001. Of these migrants, 87% left upper rearing areas early to overwinter downstream. We also estimated 20,586 O. mykiss migrants in Catherine Creek with 44% leaving upper rearing areas early to overwinter downstream. At the Lostine River trap, we estimated 13,610 juvenile spring chinook migrated out of upper rearing areas with approximately 77% migrating early. We estimated 16,690 O. mykiss migrated out of the Lostine River with approximately 46% descending the river as early migrants. At the Minam River trap, we estimated 28,209 juvenile spring chinook migrated out of the river with 36% migrating early. During the same period, we estimated 28,113 O. mykiss with approximately 14% of these fish leaving as early migrants. Juvenile spring chinook salmon PIT-tagged at trap sites in the fall and in upper rearing areas during winter were used to compare migration timing and survival to Lower Granite Dam of the early and late migrant groups. Juvenile spring chinook tagged on the upper Grande Ronde River were detected at Lower Granite Dam from 4 May to 20 May 2001, with a median passage date of 17 May. Too few fish were collected and tagged to conduct detection rate and survival comparisons between migrant groups. PIT-tagged salmon from Catherine Creek trap were detected at Lower Granite Dam from 27 April to 13 July 2001. Early migrants were detected significantly earlier (median = 10 May) than late migrants (median = 1 June). Also, early migrants from Catherine Creek were detected at a significantly higher rate than fish tagged in upper rearing areas in the winter, suggesting better survival for fish that migrated out of upper rearing areas in the fall. Juvenile spring chinook salmon from the Lostine River were detected at Lower Granite Dam from 2 April through 4 July 2001. Early migrants were detected significantly earlier (median = 27 April) than late migrants (median = 14 May). However, there was no difference in detection rates between early and late migrants. Survival probabilities showed similar patterns as dam detection rates. Juvenile spring chinook salmon from the Minam River were detected at Lower Granite Dam from 8 April through 18 August 2001. Early migrants were detected significantly earlier (median = 28 April) than late migrants (median = 14 May). Late migrants from the Minam River were tagged at the trap in the spring. Spring chinook salmon parr PIT-tagged in summer 2000 on Catherine Creek and the Imnaha, Lostine, and Minam rivers were detected at Lower Granite Dam over an 87 d period from 8 April to 3 July 2001. The migratory period of individual populations ranged from 51 d (Imnaha River) to 67 d (Catherine Creek) in length. Median dates of migration ranged from 30 April (Imnaha River) to 17 May (Catherine Creek). Detection rates differed between populations with Catherine Creek spring chinook salmon detected at the lowest rate (8.2%). Imnaha, Lostine, and Minam detection rates were not significantly different from each other. A similar pattern was seen for survival probabilities. Using mark-and-recapture and scale-aging techniques, we determined the population size and age-structure of spring chinook salmon parr in Catherine Creek and the Lostine River during the summer of 2001. In Catherine Creek, we estimated that 986 mature age-1 parr (precocious males) and 15,032 immature age-0 parr were present during August 2001. We estimated there were 7.5 mature male parr for every anadromous female spawner in Catherine Creek in 2001. We estimated 33,086 immature, age-0 parr inhabited the Lostine River in August 2001.« less

RI: Rheology as a Tool for Understanding the Mechanics of Live Ant Aggregations, Part 2

DTIC Science & Technology

2016-11-04

measure rheological properties of biological fluids. Using this machine, we were able to characterize non-Newtonian fluids such as frog saliva...order to measure rheological properties of biological fluids. Using this machine, we were able to characterize non-Newtonian fluids such as frog...GA, 30332 Objective An Anton Parr MCR 501 rheometer was purchased in order to measure rheological properties of biological fluids. Using this

Master Plan: Lake Barkley, Cumberland River, Kentucky - Tennessee.

DTIC Science & Technology

1983-01-01

VASE 2 LOISVLLE7, DIXON GPM INGTAt PARK 28 PT. MA6AC STT PARR-*BCOLUMBUS BELMONT BATTLE ST PARK 10 REELFOOT LAKE STATV P-’ t ELYFREST STATE PAP, 01.6T...Plan: Lake garkley,Cumberland River, 3 Kentucky - Tennessee. Master Plan Update. 6. PERFORMING ORG. REPORT NUMBER 7- AUTHOR(s) 8. CONTRACT OR GRANT...block number) Lake Barkley, Kentucky. Interpretative programs. Cumberland River Recreation. Land Between the Lakes . Master Plan. 20. ABSTRACT (Continue

Characterization of the Effect of Fiber Undulation on Strength and Stiffness of Composite Laminates

DTIC Science & Technology

2015-03-01

helicopter drivelines with flexible matrix composite shafting. Proceedings of the 61st American Helicopter Society Annual Forum; 2005 Jun 1–3...Grapevine, TX. Alexandria (VA): American Helicopter Society. p. 1582–1595. 2. Hannibal AJ, Gupta BP, Avila JA, Parr CH. Flexible matrix composites applied...to bearingless rotor system. Journal of the American Helicopter Society. 1985;30(1):21–27. 3. Ocalan M. High flexibility rotorcraft driveshafts

Development of new dyes for use in integrated optical sensors.

PubMed

Citterio, D; Rásonyi, S; Spichiger, U E

1996-03-01

New chromoionophores have been developed, focused on NIR applications so that optode membranes may be used in monolithically integrated optical sensors. The wavelength of maximum absorbance has been estimated for a new model compound by the Pariser-Parr-Pople (PPP) method. Several cyanine type dyes have been tested as membrane chromoionophores. Membrane composition has been altered to overcome solubility problems. In this way, simple pH-sensitive optode membranes have been produced.

Evidence for cumulative temperature as an initiating and terminating factor in downstream migratory behavior of Atlantic salmon (Salmo salar) smolts

USGS Publications Warehouse

Zydlewski, G.B.; Haro, A.; McCormick, S.D.

2005-01-01

Temperature control of Atlantic salmon (Salmo salar) smolt migration was tested using a novel technique allowing nearly continuous monitoring of behavior with complete control over environmental conditions. Parr and presmolts were implanted with passive integrated transponder tags, placed in simulated streams, and monitored for upstream and downstream movements. Beginning 18 April, temperature was increased 1??C every third day (advanced), fourth day (ambient), and tenth day (delayed). Smolt downstream movements were initially low, peaked in mid-May, and subsequently declined under all conditions. Parr downstream movements were significantly lower than those of smolts in all treatments (0.8 ?? 0.5 movement??day-1 versus 26.5 ?? 4.5 movements??day-1, mean ?? SE) and showed no increase. At delayed temperatures, smolts sustained downstream movements through July; those under ambient and advanced conditions ceased activity by mid-June. Initiation and termination of downstream movements occurred at significantly different temperatures but at the same number of degree-days in all treatments. Physiological changes associated with smolting (gill Na+,K +-ATPase activity and plasma thyroxine) were coincident with behavioral changes. This is the first evidence of a behavioral component to the smolt window. We found that temperature experience over time is more relevant to initiation and termination of downstream movement than a temperature threshold. ?? 2005 NRC Canada.

Wind River water restoration, Annual report November 2008 to October 2009.

USGS Publications Warehouse

Connolly, P.J.; Jezorek, I.G.; Munz, C.S.

2010-01-01

This report summarizes work completed by U.S. Geological Survey’s Columbia River Research Laboratory (USGS-CRRL) in the Wind River subbasin during the period November 2008 through October 2009 under Bonneville Power Administration (BPA) contract 41038. Long term research in the Wind River has focused on assessments of steelhead/rainbow trout Oncorhynchus mykiss populations, interactions with introduced populations of spring Chinook salmon O. tshawytscha and brook trout Salvelinus fontinalis, and influences of habitat variables on fish productivity. During this period, we collected water temperature data to characterize variation within and among tributaries and mainstem sections in the Trout Creek watershed, and assisted Washington Department of Fish and Wildlife with smolt trapping and tagging of smolt and parr steelhead with passive integrated transponder (PIT) tags. We also continued to maintain and test efficacy of a passive integrated transponder tag interrogation system (PTIS) in Trout Creek for assessing the adult steelhead runsize. We continued to maintain and download PTIS setups in the fish ladder at Hemlock Dam. These PTISs contributed information on movement and rearing of steelhead parr and smolts. A statement of work (SOW) was submitted to BPA in October 2009 that outlined work to be performed by USGS-CRRL. The SOW was organized by work elements, with each describing a research task. This report summarizes the progress completed under each work element.

Idaho Habitat/Natural Production Monitoring Part I, 1995 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall-Griswold, J.A.; Petrosky, C.E.

The Idaho Department of Fish and Game (IDFG) has been monitoring trends in juvenile spring and summer chinook salmon, Oncorhynchus tshawytscha, and steelhead trout, O. mykiss, populations in the Salmon, Clearwater, and lower Snake River drainages for the past 12 years. This work is the result of a program to protect, mitigate, and enhance fish and wildlife affected by the development and operation of hydroelectric power plants on the Columbia River. Project 91-73, Idaho Natural Production Monitoring, consists of two subprojects: General Monitoring and Intensive Monitoring. This report updates and summarizes data through 1995 for the General Parr Monitoring (GPM)more » database to document status and trends of classes of wild and natural chinook salmon and steelhead trout populations. A total of 281 stream sections were sampled in 1995 to monitor trends in spring and summer chinook salmon Oncorhynchus tshawytscha and steelhead trout O. mykiss parr populations in Idaho. Percent carrying capacity and density estimates were summarized for 1985--1995 by different classes of fish: wild A-run steelhead trout, wild B-run steelhead trout, natural A-run steelhead trout, natural B-run steelhead trout, wild spring and summer chinook salmon, and natural spring and summer chinook salmon. The 1995 data were also summarized by subbasins as defined in Idaho Department of Fish and Game`s 1992--1996 Anadromous Fish Management Plan.« less

Effects of rearing density and dietary fat content on burst-swim performance and oxygen transport capacity in juvenile Atlantic salmon Salmo salar.

PubMed

Hammenstig, D; Sandblom, E; Axelsson, M; Johnsson, J I

2014-10-01

The effects of hatchery rearing density (conventional or one third of conventional density) and feeding regime (high or reduced dietary fat levels) on burst-swim performance and oxygen transport capacity were studied in hatchery-reared Atlantic salmon Salmo salar, using wild fish as a reference group. There was no effect of rearing density or food regime on swimming performance in parr and smolts. The maximum swimming speed of wild parr was significantly higher than that of hatchery-reared conspecifics, while no such difference remained at the smolt stage. In smolts, relative ventricle mass was higher in wild S. salar compared with hatchery-reared fish. Moreover, wild S. salar had lower maximum oxygen consumption following a burst-swim challenge than hatchery fish. There were no effects of hatchery treatment on maximum oxygen consumption or relative ventricle mass. Haemoglobin and haematocrit levels, however, were lower in low-density fish than in fish reared at conventional density. Furthermore, dorsal-fin damage, an indicator of aggression, was similar in low-density reared and wild fish and lower than in S. salar reared at conventional density. Together, these results suggest that reduced rearing density is more important than reduced dietary fat levels in producing an S. salar smolt suitable for supplementary release. © 2014 The Fisheries Society of the British Isles.

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.

PubMed

Domingo, Luis R; Ríos-Gutiérrez, Mar; Pérez, Patricia

2016-06-09

Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic P k + and nucleophilic P k - Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

Precision closed bomb calorimeter for testing flame and gas producing initiators

NASA Technical Reports Server (NTRS)

Carpenter, D. R., Jr.; Taylor, A. C., Jr.

1972-01-01

A calorimeter has been developed under this study to help meet the needs of accurate performance monitoring of electrically or mechanically actuated flame and gas producing devices, such as squib-type initiators. A ten cubic centimeter closed bomb (closed volume) calorimeter was designed to provide a standard pressure trace and to measure a nominal 50 calorie output, using the basic components of a Parr Model 1411 calorimeter. Two prototype bombs were fabricated, pressure tested to 2600 psi, and extensively evaluated.

Measure Guideline: High Efficiency Natural Gas Furnaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brand, L.; Rose, W.

2012-10-01

This Measure Guideline covers installation of high-efficiency gas furnaces. Topics covered include when to install a high-efficiency gas furnace as a retrofit measure, how to identify and address risks, and the steps to be used in the selection and installation process. The guideline is written for Building America practitioners and HVAC contractors and installers. It includes a compilation of information provided by manufacturers, researchers, and the Department of Energy as well as recent research results from the Partnership for Advanced Residential Retrofit (PARR) Building America team.

Measure Guideline. High Efficiency Natural Gas Furnaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brand, L.; Rose, W.

2012-10-01

This measure guideline covers installation of high-efficiency gas furnaces, including: when to install a high-efficiency gas furnace as a retrofit measure; how to identify and address risks; and the steps to be used in the selection and installation process. The guideline is written for Building America practitioners and HVAC contractors and installers. It includes a compilation of information provided by manufacturers, researchers, and the Department of Energy as well as recent research results from the Partnership for Advanced Residential Retrofit (PARR) Building America team.

In Defense of Freedom: Protection of Human Rights at Home and Abroad

DTIC Science & Technology

2010-10-01

ed. The World of Child Labor: An Historical and Regional Survey. Armonk: M.E. Sharpe, 2009. (HD 6231 .W67 2009) Hollenbach, David, ed. Driven from...no. 2 (Summer 2007 ): 163-74 Horowitz, Andrew W. and Julie R. Trivitt. "Does Child Labor Reduce Youth Crime?" Kyklos 60, no. 4 (November 2007...Parreńas. "Screening Sexual Slavery? Southeast Asian Gonzo Porn and US Anti-Trafficking Law." Sexualities 13, no. 2 (April 2010 ): 161-70 Siraj, Mazhar

Effects of diluted bitumen exposure on juvenile sockeye salmon: From cells to performance.

PubMed

Alderman, Sarah L; Lin, Feng; Farrell, Anthony P; Kennedy, Christopher J; Gillis, Todd E

2017-02-01

Diluted bitumen (dilbit; the product of oil sands extraction) is transported through freshwater ecosystems critical to Pacific salmon. This is concerning, because crude oil disrupts cardiac development, morphology, and function in embryonic fish, and cardiac impairment in salmon can have major consequences on migratory success and fitness. The sensitivity of early life-stage salmon to dilbit and its specific cardiotoxic effects are unknown. Sockeye salmon parr were exposed to environmentally relevant concentrations of the water-soluble fraction (WSF) of dilbit for 1 wk and 4 wk, followed by an examination of molecular, morphological, and organismal endpoints related to cardiotoxicity. We show that parr are sensitive to WSF of dilbit, with total polycyclic aromatic hydrocarbon (PAH) concentrations of 3.5 µg/L sufficient to induce a liver biomarker of PAH exposure, and total PAH of 16.4 µg/L and 66.7 µg/L inducing PAH biomarkers in the heart. Furthermore, WSF of dilbit induces concentration-dependent cardiac remodeling coincident with performance effects: fish exposed to 66.7 µg/L total PAH have relatively fewer myocytes and more collagen in the compact myocardium and impaired swimming performance at 4 wk, whereas the opposite changes occur in fish exposed to 3.5 µg/L total PAH. The results demonstrate cardiac sensitivity to dilbit exposure that could directly impact sockeye migratory success. Environ Toxicol Chem 2017;36:354-360. © 2016 SETAC. © 2016 SETAC.

Growth and development of skeletal anomalies in diploid and triploid Atlantic salmon (Salmo salar) fed phosphorus-rich diets with fish meal and hydrolyzed fish protein

PubMed Central

Puvanendran, Velmurugu; Riesen, Guido; Seim, Rudi Ripman; Hagen, Ørjan; Martínez-Llorens, Silvia; Falk-Petersen, Inger-Britt; Fernandes, Jorge M. O.; Jobling, Malcolm

2018-01-01

Diploid and triploid Atlantic salmon, Salmo salar were fed high-protein, phosphorus-rich diets (56–60% protein; ca 18g phosphorus kg-1 diet) whilst being reared at low temperature from start-feeding until parr-smolt transformation. Performances of salmon fed diets based on fish meal (STD) or a mix of fishmeal and hydrolysed fish proteins (HFM) as the major protein sources were compared in terms of mortality, diet digestibility, growth and skeletal deformities. Separate groups of diploids and triploids were reared in triplicate tanks (initially 3000 fish per tank; tank biomass ca. 620 g) from 0–2745 degree-days post-start feeding (ddPSF). Growth metrics (weight, length, condition factor) were recorded at ca. 4 week intervals, external signs of deformities to the operculum, jaws and spinal column were examined in parr sampled at 1390 ddPSF, and external signs of deformity and vertebral anomalies (by radiography) were examined in fish sampled at the end of the trial (2745 ddPSF). The triploid salmon generally had a lower mass per unit length, i.e. lower condition factor, throughout the trial, but this did not seem to reflect any consistent dietary or ploidy effects on either dietary digestibility or the growth of the fish. By the end of the trial fish in all treatment groups had achieved a weight of 50+ g, and had completed the parr-smolt transformation. The triploids had slightly, but significantly, fewer vertebrae (Triploids STD 58.74 ± 0.10; HFM 58.68 ± 0.05) than the diploids (Diploids STD 58.97 ± 0.14; HFM 58.89 ± 0.01), and the incidence of skeletal (vertebral) abnormalities was higher in triploids (Triploids STD 31 ± 0.90%; HFM 15 ± 1.44%) than in diploids (Diploids STD 4 ± 0.80%; HFM 4 ± 0.83%). The HFM diet gave a significant reduction in the numbers of triploid salmon with vertebral anomalies in comparison with the triploids fed the STD diet possibly as a result of differences in phosphorus bioavailability between the two diets. Overall, the incidence of skeletal deformities was lower than reported in previous studies (Diploids 20+%, Triploids 40+%), possibly as a result of the combination of rearing at low-temperature and phosphorus-rich diets being used in the present study. PMID:29566030

The Role of Tumor Metastases Suppressor Gene, Drg-1, in Breast Cancer

DTIC Science & Technology

2009-03-01

the bone of nude mice. Clin Cancer Res 2003;9:1200–10. 42. Arah IN, Song K, Seth P, Cowan KH, Sinha BK. Role of wild-type p53 in the enhancement of...124. Parr C, G. Watkins , M. Boulton, J. Cai & W. G. Jiang: Placenta growth factor is over-expressed and has prognostic value in human breast cancer...prostate cancer. Int J Cancer 63, 100-105 (1995) 143. Martin T. A, A. Goyal, G. Watkins & W. G. Jiang: Expression of the transcription factors snail

Semistochastic approach to many electron systems

NASA Astrophysics Data System (ADS)

Grossjean, M. K.; Grossjean, M. F.; Schulten, K.; Tavan, P.

1992-08-01

A Pariser-Parr-Pople (PPP) Hamiltonian of an 8π electron system of the molecule octatetraene, represented in a configuration-interaction basis (CI basis), is analyzed with respect to the statistical properties of its matrix elements. Based on this analysis we develop an effective Hamiltonian, which represents virtual excitations by a Gaussian orthogonal ensemble (GOE). We also examine numerical approaches which replace the original Hamiltonian by a semistochastically generated CI matrix. In that CI matrix, the matrix elements of high energy excitations are choosen randomly according to distributions reflecting the statistics of the original CI matrix.

Role of CDK4 in Breast Development and Cancer

DTIC Science & Technology

2008-04-01

Steward, A. H. Parr, M. D. Thomas, J. A. Henry, B. Angus , T. W. Lennard, C. H. Horne, Oncogene 11, 885 (1995). 12. J. Bartkova, J. Likas, M. Strauss...Cdk6 and Cdk2 in all four of the genotypes studied here. The results presented in Fig. 4A show that in both Cdk4(neo/neo):MMTV-wnt and in Cdk4(neo/neo...contrast, the levels of Cdk6 and Cdk2 were approximately equal in all four genotypes . These results suggest that neither Cdk6 nor Cdk2 compensate for

Technology Solutions for Existing Homes Overview: Quantifying the Financial Benefits of Multifamily Retrofits

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2016-04-01

In this project, the U.S. Department of Energy Building America team Partnership for Advanced Residential Retrofit (PARR) worked with Elevate Energy on three tasks: to conduct pre- and post-retrofit analysis on the income and expense data of 13 Chicago-area multifamily buildings, to compare Chicago income and expense data to two national samples, and to explore the ramifications that energy-efficiency retrofits have on nine Chicago-area neighborhoods. The project team collected building, energy, and income and expense data from multiple private and public sources.

Heat of Combustion of the Product Formed by the Reaction of Acetylene, Ethylene, and Diborane

NASA Technical Reports Server (NTRS)

Tannenbaum, Stanley

1957-01-01

The net heat of combustion of the product formed by the reaction of diborane with a mixture of acetylene and ethylene was found to be 20,440 +/- 150 Btu per pound for the reaction of liquid fuel to gaseous carbon dioxide, gaseous water, and solid boric oxide. The measurements were made in a Parr oxygen-bomb calorimeter, and the combustion was believed to be 98 percent complete. The estimated net-heat of combustion for complete combustion would therefore be 20,850 +/- 150 Btu per pound.

Low temperature limits photoperiod control of smolting in atlantic salmon through endocrine mechanisms

USGS Publications Warehouse

McCormick, S.D.; Moriyama, S.

2000-01-01

We have examined the interaction of photoperiod and temperature in regulating the parr-smolt transformation and its endocrine control. Atlantic salmon juveniles were reared at a constant temperature of 10??C or ambient temperature (2??C from January to April followed by seasonal increase) under simulated natural day length. At 10??C, an increase in day length [16 h of light and 8 h of darkness (LD 16:8)] in February accelerated increases in gill Na+K+-ATPase activity, whereas fish at ambient temperature did not respond to increased day length. Increases in gill Na+K+-ATPase activity under both photoperiods occurred later at ambient temperature than at 10??C. Plasma growth hormone (GH), insulin-like growth factor, and thyroxine increased within 7 days of increased day length at 10??C and remained elevated for 5-9 wk; the same photoperiod treatment at 2??C resulted in much smaller increases of shorter duration. Plasma cortisol increased transiently 3 and 5 wk after LD 16:8 at 10??C and ambient temperature, respectively. Plasma thyroxine was consistently higher at ambient temperature than at 10??C. Plasma triiodothyronine was initially higher at 10??C than at ambient temperature, and there was no response to LD 16:8 under either temperature regimen. There was a strong correlation between gill Na+K+-ATPase activity and plasma GH; correlations were weaker with other hormones. The results provide evidence that low temperature limits the physiological response to increased day length and that GH, insulin-like growth factor I, cortisol, and thyroid hormones mediate the environmental control of the parr-smolt transformation.

Differential regulation of sodium-potassium pump isoforms during smolt development and seawater exposure of Atlantic salmon

USGS Publications Warehouse

McCormick, Stephen D.; Regish, Amy M.; Christensen, Arne K.; Björnsson, Björn Thrandur

2013-01-01

Freshwater and seawater isoforms of the alpha subunit of Na+/K+-ATPase (NKA) have previously been identified in gill ionocytes of Atlantic salmon (Salmo salar). In the present study we examine the abundance and cellular localization of these isoforms during the parr–smolt transformation, a developmental process that is preparatory for seawater entry. The abundance of NKAα1a was lower in smolts than in parr, remained relatively constant during spring and decreased in summer. NKAα1b increased tenfold in smolts during spring, peaking in late April, coincident with downstream migration and increased salinity tolerance. NKAα1b increased a further twofold after seawater exposure of smolts, whereas NKAα1a decreased by 98%. The abundance of NKAα1b-positive, and NKAα1b and NKAα1a co-labeled ionocytes increased during smolt development, whereas the number of NKAα1a cells decreased. After seawater exposure of smolts, NKAα1b-positive ionocytes increased, NKAα1a-positive cells decreased, and co-labeled cells disappeared. Plasma growth hormone and cortisol increased during spring in smolts, but not in parr, peaking just prior to the highest levels of NKAα1b. The results indicate that the increase in the abundance of NKAα1b during smolt development is directly linked to the increase in salinity tolerance that occurs at this stage, but that significant changes also occur after seawater exposure. Spring increases in circulating levels of growth hormone and cortisol indicate that these hormones may be instrumental in upregulating NKAα1b during smolt development.

Significance of clonal rearrangements of lymphocyte antigen receptor genes on the prognosis of chronic enteropathy in 22 Shiba dogs.

PubMed

Ohmi, Aki; Ohno, Koichi; Uchida, Kazuyuki; Goto-Koshino, Yuko; Tomiyasu, Hirotaka; Kanemoto, Hideyuki; Fukushima, Kenjiro; Tsujimoto, Hajime

2017-09-29

Shiba dogs are predisposed to chronic enteropathy (CE) and have poorer prognosis than other dog breeds. The objective of this study was to investigate the significance of polymerase chain reaction for antigen receptor rearrangement (PARR) results on clinical findings and prognosis of Shiba dogs with CE. We retrospectively collected data on 22 Shiba dogs diagnosed as having CE. Fifty-nine percent of the dogs had clonality-positive results on PARR analysis. Furthermore, on histopathology, epitheliotropic behavior of small lymphocytes of the intestinal mucosa was observed significantly more frequently in dogs with clonal rearrangement of antigen receptor genes (P=0.027). The median overall survival time of clonality-positive dogs was 48 days (range, 4-239 days), compared to 271 days (range, 45-1,316+ days) in clonality-negative dogs. The median overall survival time of epitheliotropism-positive dogs was 76 days (range, 30-349 days) compared to 239 days (range, 4-1,316+ days) for epitheliotropism-negative dogs. Statistical analysis revealed that the clonality-positive result was associated with significantly shorter survival time (P=0.036). In contrast, presence or absence of epitheliotropism had no statistically significant effect on survival time (P=0.223). These cases might appropriately be diagnosed as small T-cell intestinal lymphoma; there are some common clinical and pathogenic features with human enteropathy-associated T-cell lymphoma type 2. The pathogenesis and poor prognosis for Shiba dogs with CE seem to be associated with this type of lymphoma, although further investigation is warranted.

Conjugative DNA Transfer Is Enhanced by Plasmid R1 Partitioning Proteins

PubMed Central

Gruber, Christian J.; Lang, Silvia; Rajendra, Vinod K. H.; Nuk, Monika; Raffl, Sandra; Schildbach, Joel F.; Zechner, Ellen L.

2016-01-01

Bacterial conjugation is a form of type IV secretion used to transport protein and DNA directly to recipient bacteria. The process is cell contact-dependent, yet the mechanisms enabling extracellular events to trigger plasmid transfer to begin inside the cell remain obscure. In this study of plasmid R1 we investigated the role of plasmid proteins in the initiation of gene transfer. We find that TraI, the central regulator of conjugative DNA processing, interacts physically, and functionally with the plasmid partitioning proteins ParM and ParR. These interactions stimulate TraI catalyzed relaxation of plasmid DNA in vivo and in vitro and increase ParM ATPase activity. ParM also binds the coupling protein TraD and VirB4-like channel ATPase TraC. Together, these protein-protein interactions probably act to co-localize the transfer components intracellularly and promote assembly of the conjugation machinery. Importantly these data also indicate that the continued association of ParM and ParR at the conjugative pore is necessary for plasmid transfer to start efficiently. Moreover, the conjugative pilus and underlying secretion machinery assembled in the absence of Par proteins mediate poor biofilm formation and are completely dysfunctional for pilus specific R17 bacteriophage uptake. Thus, functional integration of Par components at the interface of relaxosome, coupling protein, and channel ATPases appears important for an optimal conformation and effective activation of the transfer machinery. We conclude that low copy plasmid R1 has evolved an active segregation system that optimizes both its vertical and lateral modes of dissemination. PMID:27486582

A second-order unconstrained optimization method for canonical-ensemble density-functional methods

NASA Astrophysics Data System (ADS)

Nygaard, Cecilie R.; Olsen, Jeppe

2013-03-01

A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.

Distribution of FMRFamide-like immunoreactivity in the brain, retina and nervus terminalis of the sockeye salmon parr, Oncorhynchus nerka.

PubMed

Ostholm, T; Ekström, P; Ebbesson, S O

1990-09-01

Neurons displaying FMRFamide(Phe - Met - Arg - Phe - NH2)-like immunoreactivity have recently been implicated in neural plasticity in salmon. We now extend these findings by describing the extent of the FMRF-like immunoreactive (FMRF-IR) system in the brain, retina and olfactory system of sockeye salmon parr using the indirect peroxidase anti-peroxidase technique. FMRF-IR perikarya were found in the periventricular hypothalamus, mesencephalic laminar nucleus, nucleus nervi terminalis and retina (presumed amacrine cells), and along the olfactory nerves. FMRF-IR fibers were distributed throughout the brain with highest densities in the ventral area of the telencephalon, in the medial forebrain bundle, and at the borders between layers III/IV and IV/V in the optic tectum. High densities of immunoreactive fibers were also observed in the area around the torus semicircularis, in the medial hypothalamus, median raphe, ventromedial tegmentum, and central gray. In the retina, immunopositive fibers were localized to the inner plexiform layer, but several fiber elements were also found in the outer plexiform layer. The olfactory system displayed FMRF-IR fibers in the epithelium and along the olfactory nerves. These findings differ from those reported in other species as follows: (i) FMRF-IR cells in the retina have not previously been reported in teleosts; (ii) the presence of FMRF-IR fibers in the outer plexiform layer of the retina is a new finding for any species; (iii) the occurrence of immunopositive cells in the mesencephalic laminar nucleus has to our knowledge not been demonstrated previously.

Summer temperature variation and implications for juvenile Atlantic salmon

USGS Publications Warehouse

Mather, M. E.; Parrish, D.L.; Campbell, C.A.; McMenemy, J.R.; Smith, Joseph M.

2008-01-01

Temperature is important to fish in determining their geographic distribution. For cool- and cold-water fish, thermal regimes are especially critical at the southern end of a species' range. Although temperature is an easy variable to measure, biological interpretation is difficult. Thus, how to determine what temperatures are meaningful to fish in the field is a challenge. Herein, we used the Connecticut River as a model system and Atlantic salmon (Salmo salar) as a model species with which to assess the effects of summer temperatures on the density of age 0 parr. Specifically, we asked: (1) What are the spatial and temporal temperature patterns in the Connecticut River during summer? (2) What metrics might detect effects of high temperatures? and (3) How is temperature variability related to density of Atlantic salmon during their first summer? Although the most southern site was the warmest, some northern sites were also warm, and some southern sites were moderately cool. This suggests localized, within basin variation in temperature. Daily and hourly means showed extreme values not apparent in the seasonal means. We observed significant relationships between age 0 parr density and days at potentially stressful, warm temperatures (???23??C). Based on these results, we propose that useful field reference points need to incorporate the synergistic effect of other stressors that fish encounter in the field as well as the complexity associated with cycling temperatures and thermal refuges. Understanding the effects of temperature may aid conservation efforts for Atlantic salmon in the Connecticut River and other North Atlantic systems. ?? 2008 Springer Science+Business Media B.V.

Heat of Combustion of the Product Formed by the Reaction of Acetylene and Diborane (LFPL-CZ-3)

NASA Technical Reports Server (NTRS)

Allen, Harrison, Jr.; Tannenbaum, Stanley

1957-01-01

The heat of combustion of the product formed by the reaction acetylene and diborane was found to be 20,100 +/- 100 Btu per pound for the reaction of liquid fuel to gaseous carbon dioxide, gaseous water, and solid boric oxide. The measurements were made in a Parr oxygen-bomb calorimeter, and chemical analyses both of the sample and of the combustion products indicated combustion in the bomb calorimeter to have been 97 percent complete. The estimated net heat of combustion for complete combustion would therefore be 20,700 +/- 100 Btu per pound.

Ion chromatographic determination of sulfur in fuels

NASA Technical Reports Server (NTRS)

Mizisin, C. S.; Kuivinen, D. E.; Otterson, D. A.

1978-01-01

The sulfur content of fuels was determined using an ion chromatograph to measure the sulfate produced by a modified Parr bomb oxidation. Standard Reference Materials from the National Bureau of Standards, of approximately 0.2 + or - 0.004% sulfur, were analyzed resulting in a standard deviation no greater than 0.008. The ion chromatographic method can be applied to conventional fuels as well as shale-oil derived fuels. Other acid forming elements, such as fluorine, chlorine and nitrogen could be determined at the same time, provided that these elements have reached a suitable ionic state during the oxidation of the fuel.

A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.

PubMed

Marín-Luna, Marta; Alkorta, Ibon; Elguero, José

2018-03-01

This paper compares the absolute shieldings obtained by gauge-including-projected-augmented-wave (GIPAW) to those obtained by gauge-invariant atomic orbital/Becke, 3-parameter, Lee-Yang-Parr (GIAO/B3LYP)/6-311++G(d,p)-polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the solid-state. Three nuclei were explored, 13 C, 15 N, and 19 F, and the gauge-including-projected-augmented-wave approach only proved better for 15 N MAS NMR. Copyright © 2017 John Wiley & Sons, Ltd.

Prerelease disease treatment with potassium permanganate for Fall Chinook salmon smolts

USGS Publications Warehouse

Smith, Stanley D.; Gould, Rowan W.; Zaugg, Wally S.; Harrell, Lee W.; Mahnken, Conrad V.W.

1995-01-01

Standard potassium permanganate treatment (2 mg KMnO4/L freshwater for 1 h on three consecutive days) was applied to presmolts (parr) and smolts of fall chinook salmon (Oncorhynchus tshawytscha). Smoltification was determined by gill Na+,K+-ATPase activity. Treatments were conducted 73, 59, 45, 31, 16, and 2 d prior to full-strength seawater entry in aquaria. Potassium permanganate did not affect either growth or survival in seawater over 25 d. We observed a delayed rise in gill Na+,K+-ATPase activity in fish treated 16 d prior to seawater entry.

Evidence that thyroid hormone induces olfactory cellular proliferation in salmon during a sensitive period for imprinting.

PubMed

Lema, Sean C; Nevitt, Gabrielle A

2004-09-01

Salmon have long been known to imprint and home to natal stream odors, yet the mechanisms driving olfactory imprinting remain obscure. The timing of imprinting is associated with elevations in plasma thyroid hormone levels, with possible effects on growth and proliferation of the peripheral olfactory system. Here, we begin to test this idea by determining whether experimentally elevated plasma levels of 3,5,3'-triiodothyronine (T(3)) influence cell proliferation as detected by the 5-bromo-2'-deoxyuridine (BrdU) cell birth-dating technique in the olfactory epithelium of juvenile coho salmon (Oncorhynchus kisutch). We also explore how natural fluctuations in thyroxine (T(4)) relate to proliferation in the epithelium during the parr-smolt transformation. In both studies, we found that BrdU labeled both single and clusters of mitotic cells. The total number of BrdU-labeled cells in the olfactory epithelium was significantly greater in fish with artificially elevated T(3) compared with placebo controls. This difference in proliferation was restricted to the basal region of the olfactory epithelium, where multipotent progenitor cells differentiate into olfactory receptor neurons. The distributions of mitotic cluster sizes differed significantly from a Poisson distribution for both T(3) and placebo treatments, suggesting that proliferation tends to be non-random. Over the course of the parr-smolt transformation, changes in the density of BrdU cells showed a positive relationship with natural fluctuations in plasma T(4). This relationship suggests that even small changes in thyroid activity can stimulate the proliferation of neural progenitor cells in the salmon epithelium. Taken together, our results establish a link between the thyroid hormone axis and measurable anatomical changes in the peripheral olfactory system.

Modelling climate change effects on Atlantic salmon: Implications for mitigation in regulated rivers.

PubMed

Sundt-Hansen, L E; Hedger, R D; Ugedal, O; Diserud, O H; Finstad, A G; Sauterleute, J F; Tøfte, L; Alfredsen, K; Forseth, T

2018-08-01

Climate change is expected to alter future temperature and discharge regimes of rivers. These regimes have a strong influence on the life history of most aquatic river species, and are key variables controlling the growth and survival of Atlantic salmon. This study explores how the future abundance of Atlantic salmon may be influenced by climate-induced changes in water temperature and discharge in a regulated river, and investigates how negative impacts in the future can be mitigated by applying different regulated discharge regimes during critical periods for salmon survival. A spatially explicit individual-based model was used to predict juvenile Atlantic salmon population abundance in a regulated river under a range of future water temperature and discharge scenarios (derived from climate data predicted by the Hadley Centre's Global Climate Model (GCM) HadAm3H and the Max Plank Institute's GCM ECHAM4), which were then compared with populations predicted under control scenarios representing past conditions. Parr abundance decreased in all future scenarios compared to the control scenarios due to reduced wetted areas (with the effect depending on climate scenario, GCM, and GCM spatial domain). To examine the potential for mitigation of climate change-induced reductions in wetted area, simulations were run with specific minimum discharge regimes. An increase in abundance of both parr and smolt occurred with an increase in the limit of minimum permitted discharge for three of the four GCM/GCM spatial domains examined. This study shows that, in regulated rivers with upstream storage capacity, negative effects of climate change on Atlantic salmon populations can potentially be mitigated by release of water from reservoirs during critical periods for juvenile salmon. Copyright © 2018. Published by Elsevier B.V.

Electronic excitations in long polyenes revisited

NASA Astrophysics Data System (ADS)

Schmidt, Maximilian; Tavan, Paul

2012-03-01

We apply the valence shell model OM2 [W. Weber and W. Thiel, Theor. Chem. Acc. 103, 495, (2000), 10.1007/s002149900083] combined with multireference configuration interaction (MRCI) to compute the vertical excitation energies and transition dipole moments of the low-energy singlet excitations in the polyenes with 4 ⩽ N ⩽ 22π-electrons. We find that the OM2/MRCI descriptions closely resemble those of Pariser-Parr-Pople (PPP) π-electron models [P. Tavan and K. Schulten, Phys. Rev. B 36, 4337, (1987)], if equivalent MRCI procedures and regularly alternating model geometries are used. OM2/MRCI optimized geometries are shown to entail improved descriptions particularly for smaller polyenes (N ⩽ 12), for which sizeable deviations from the regular model geometries are found. With configuration interaction active spaces covering also the σ- in addition to the π-electrons, OM2/MRCI excitation energies turn out to become smaller by at most 0.35 eV for the ionic and 0.15 eV for the covalent excitations. The particle-hole (ph) symmetry, which in Pariser-Parr-Pople models arises from the zero-differential overlap approximation, is demonstrated to be only weakly broken in OM2 such that the oscillator strengths of the covalent 1B_u^- states, which artificially vanish in ph-symmetric models, are predicted to be very small. According to OM2/MRCI and experimental data the 1B_u^- state is the third excited singlet state for N < 12 and becomes the second for N ⩾ 14. By comparisons with results of other theoretical approaches and experimental evidence we argue that deficiencies of the particular MRCI method employed by us, which show up in a poor size consistency of the covalent excitations for N > 12, are caused by its restriction to at most doubly excited references.

Black Hole-Neutron Star Mergers as Central Engines of Gamma-Ray Bursts.

PubMed

Janka; Eberl; Ruffert; Fryer

1999-12-10

Hydrodynamic simulations of the merger of stellar mass black hole-neutron star binaries are compared with mergers of binary neutron stars. The simulations are Newtonian but take into account the emission and back-reaction of gravitational waves. The use of a physical nuclear equation of state allows us to include the effects of neutrino emission. For low neutron star-to-black hole mass ratios, the neutron star transfers mass to the black hole during a few cycles of orbital decay and subsequent widening before finally being disrupted, whereas for ratios near unity the neutron star is destroyed during its first approach. A gas mass between approximately 0.3 and approximately 0.7 M middle dot in circle is left in an accretion torus around the black hole and radiates neutrinos at a luminosity of several times 1053 ergs s-1 during an estimated accretion timescale of about 0.1 s. The emitted neutrinos and antineutrinos annihilate into e+/- pairs with efficiencies of 1%-3% and rates of up to approximately 2x1052 ergs s-1, thus depositing an energy Enunu&d1; less, similar1051 ergs above the poles of the black hole in a region that contains less than 10-5 M middle dot in circle of baryonic matter. This could allow for relativistic expansion with Lorentz factors around 100 and is sufficient to explain apparent burst luminosities Lgamma approximately Enunu&d1;&solm0;&parl0;fOmegatgamma&parr0; up to several times 1053 ergs s-1 for burst durations tgamma approximately 0.1-1 s, if the gamma emission is collimated in two moderately focused jets in a fraction fOmega=2deltaOmega&solm0;&parl0;4pi&parr0; approximately 1&solm0;100-(1/10) of the sky.

Salmon Supplementation Studies in Idaho Rivers; Field Activities Conducted on Clear and Pete King Creeks, 2001 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gass, Carrie; Olson, Jim M.

2004-11-01

In 2001 the Idaho Fisheries Resource Office continued as a cooperator on the Salmon Supplementation Studies in Idaho Rivers (ISS) project on Pete King and Clear creeks. Data relating to supplementation treatment releases, juvenile sampling, juvenile PIT tagging, brood stock spawning and rearing, spawning ground surveys, and snorkel surveys were used to evaluate project data points and augment past data. Due to low adult spring Chinook returns to Kooskia National Fish Hatchery (KNFH) in brood year 1999 there was no smolt supplementation treatment release into Clear Creek in 2001. A 17,014 spring Chinook parr supplementation treatment (containing 1000 PIT tags)more » was released into Pete King Creek on July 24, 2001. On Clear Creek, there were 412 naturally produced spring Chinook parr PIT tagged and released. Using juvenile collection methods, Idaho Fisheries Resource Office staff PIT tagged and released 320 naturally produced spring Chinook pre-smolts on Clear Creek, and 16 natural pre-smolts on Pete King Creek, for minimum survival estimates to Lower Granite Dam. There were no PIT tag detections of brood year 1999 smolts from Clear or Pete King creeks. A total of 2261 adult spring Chinook were collected at KNFH. Forty-three females were used for supplementation brood stock, and 45 supplementation (ventral fin-clip), and 45 natural (unmarked) adults were released upstream of KNFH to spawn naturally. Spatial and temporal distribution of 37 adults released above the KNFH weir was determined through the use of radio telemetry. On Clear Creek, a total of 166 redds (8.2 redds/km) were observed and data was collected from 195 carcasses. Seventeen completed redds (2.1 redds/km) were found, and data was collected data from six carcasses on Pete King Creek.« less

Salmon Supplementation Studies in Idaho Rivers; Field Activities Conducted on Clear and Pete King Creeks, 2002 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bretz, Justin K.; Olson, Jill M.

2003-03-01

In 2002 the Idaho Fisheries Resource Office continued working as a cooperator on the Salmon Supplementation Studies in Idaho Rivers (ISS) project on Pete King and Clear creeks. Data relating to supplementation treatment releases, juvenile sampling, juvenile PIT tagging, broodstock spawning and rearing, spawning ground surveys, and snorkel surveys were used to evaluate the project data points and augment past data. Supplementation treatments included the release of 51,329 left ventral-clipped smolts into Clear Creek (750 were PIT tagged), and 12,000 unmarked coded-wire tagged parr into Pete King Creek (998 were PIT tagged). Using juvenile collection methods, Idaho Fisheries Resource Officemore » staff PIT tagged and released 579 naturally produced spring chinook juveniles in Clear Creek, and 54 on Pete King Creek, for minimum survival estimates to Lower Granite Dam. For Clear Creek, minimum survival estimates to Lower Granite Dam of hatchery produced supplementation and naturally produced PIT tagged smolts, were 36.0%, and 53.1%, respectively. For Pete King Creek, minimum survival estimates to Lower Granite Dam, of hatchery produced supplementation smolts and naturally produced smolts PIT tagged as parr and presmolts, were 18.8%, and 8.3%, respectively. Adults collected for broodstock in 2002 represented the final adult broodstock group collected for the ISS project. Twenty-six ventral clipped, and 28 natural adult spring chinook were transported above the weir. Monitoring and evaluation of spawning success was continued on Clear and Pete King creeks. A total of 69 redds were counted and 79 carcasses were recovered on Clear Creek. Two redds were observed and no carcasses were collected on Pete King Creek.« less

Performance of a Blood Pressure Smartphone App in Pregnant Women: The iPARR Trial (iPhone App Compared With Standard RR Measurement).

PubMed

Raichle, Christina J; Eckstein, Jens; Lapaire, Olav; Leonardi, Licia; Brasier, Noé; Vischer, Annina S; Burkard, Thilo

2018-06-01

Hypertensive disorders are one of the leading causes of maternal death worldwide. Several smartphone apps claim to measure blood pressure (BP) using photoplethysmographic signals recorded by smartphone cameras. However, no single app has been validated for this use to date. We aimed to validate a new, promising smartphone algorithm. In this subgroup analysis of the iPARR trial (iPhone App Compared With Standard RR Measurement), we tested the Preventicus BP smartphone algorithm on 32 pregnant women. The trial was conducted based on the European Society of Hypertension International Protocol revision 2010 for validation of BP measuring devices in adults. Each individual received 7 sequential BP measurements starting with the reference device (Omron-HBP-1300) and followed by the smartphone measurement, resulting in 96 BP comparisons. Validation requirements of the European Society of Hypertension International Protocol revision 2010 were not fulfilled. Mean (±SD) systolic BP disagreement between the test and reference devices was 5.0 (±14.5) mm Hg. The number of absolute differences between test and reference device within 5, 10, and 15 mm Hg was 31, 53, and 64 of 96, respectively. A Bland-Altman plot showed an overestimation of smartphone-determined systolic BP in comparison with reference systolic BP in low range but an underestimation in medium-range BP. The Preventicus BP smartphone algorithm failed the accuracy criteria for estimating BP in pregnant women and was thus not commercialized. Pregnant women should be discouraged from using BP smartphone apps, unless there are algorithms specifically validated according to common protocols. URL: https://www.clinicaltrials.gov. Unique identifier: NCT02552030. © 2018 American Heart Association, Inc.

Assessment of a land-locked Atlantic salmon (Salmo salar L.) population as a potential genetic resource with a focus on long-chain polyunsaturated fatty acid biosynthesis.

PubMed

Betancor, M B; Olsen, R E; Solstorm, D; Skulstad, O F; Tocher, D R

2016-03-01

The natural food for Atlantic salmon (Salmo salar) in freshwater has relatively lower levels of omega-3 (n-3) long-chain polyunsaturated fatty acids (LC-PUFA) than found in prey for post-smolt salmon in seawater. Land-locked salmon such as the Gullspång population feed exclusively on freshwater type lipids during its entire life cycle, a successful adaptation derived from divergent evolution. Studying land-locked populations may provide insights into the molecular and genetic control mechanisms that determine and regulate n-3 LC-PUFA biosynthesis and retention in Atlantic salmon. A two factorial study was performed comparing land-locked and farmed salmon parr fed diets formulated with fish or rapeseed oil for 8 weeks. The land-locked parr had higher capacity to synthesise n-3 LC-PUFA as indicated by higher expression and activity of desaturase and elongase enzymes. The data suggested that the land-locked salmon had reduced sensitivity to dietary fatty acid composition and that dietary docosahexaenoic acid (DHA) did not appear to suppress expression of LC-PUFA biosynthetic genes or activity of the biosynthesis pathway, probably an evolutionary adaptation to a natural diet lower in DHA. Increased biosynthetic activity did not translate to enhanced n-3 LC-PUFA contents in the flesh and diet was the only factor affecting this parameter. Additionally, high lipogenic and glycolytic potentials were found in land-locked salmon, together with decreased lipolysis which in turn could indicate increased use of carbohydrates as an energy source and a sparing of lipid. Copyright © 2015 Elsevier B.V. All rights reserved.

Thermodynamical transcription of density functional theory with minimum Fisher information

NASA Astrophysics Data System (ADS)

Nagy, Á.

2018-03-01

Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.

Active Control Technology for Enhanced Performance Operational Capabilities of Military Aircraft, Land Vehicles and Sea Vehicles (Technologies des systemes a commandes actives pour l’amelioration des performances operationnelles des aeronefs militaires, des vehicules terrestres et des vehicules maritimes)

DTIC Science & Technology

2001-06-01

Corrège Buffet Active Control - Experimental and Numerical Results 15 by C. Despré, D. Caruana, A. Mignosi, O. Reberga, M. Corrège, H. Gassot, J.C...Park and S. Menon An Experimental Examination of the Relationship Between Chemiluminescent Light 20 Emissions and Heat-Release Rate Under Non -Adiabatic...D.A. Santavicca An Experimental Study on Actively Controlled Dump Combustors 36 by K. Yu, K.J. Wilson, T.P. Parr and K.C. Schadow xii Theme The

Expenditure Distribution Trends with Regard to the Availability of Funds in the DOA and DOAF Budgets.

DTIC Science & Technology

1987-06-01

TERMAS (Continu*on r evere of fleUdr’y and ident-loy by block number) GUp eGRU Budget, Outlays, DOAF, DOA, DOD, Expenditures, Increment alism This thesis...34ONE (Ilo de Arid Code) 22C ~fF(E SYo Prfso TervL McCafferv 408-646-2554 1Code 54Mm DO’ FORtM 1-473.5.4 MAR 83 APR ed-ton -ay be used wmu ntl " awsted ...SCHOOL June 1987 Author: Michael FkA.’ atto Approved by: MCC ! s~visor Dan Boer Seoand Reade ill A. treer ., r .. Chairman .zParr~to nstive Sciences

Seasonal use of shallow water habitat in the Lower Snake River reservoirs by juvenile fall Chinook salmon

USGS Publications Warehouse

Tiffan, Kenneth F.; Connor, William P.

2012-01-01

The U.S. Army Corps of Engineers (COE) is preparing a long term management plan for sediments that affect the authorized project purposes of the Lower Granite, Little Goose, Lower Monumental, and Ice Harbor reservoirs (hereafter, the lower Snake River reservoirs), and the area from the mouth of the Snake River to Ice Harbor Dam. We conducted a study from spring 2010 through winter 2011 to describe the habitat use by juvenile Chinook salmon within a selected group of shallow water habitat complexes (< 6 m deep) in the lower Snake River reservoirs to help inform the long-term plan. Natural fry and parr were present within all four shallow water habitat complexes that we studied from early spring through early summer, and parr ( = 40,345 ± 18,800 [error bound]) were more abundant than fry ( = 24,615 ± 5,701). Water < 2 m deep was highly used for rearing by natural fall Chinook salmon subyearlings (fry and parr combined; hereafter natural subyearlings) based on duration of use and relative group abundances during spring and summer, whereas the 2–6 m depth interval was more highly used by migratory hatchery fall Chinook salmon subyearlings and spring, summer, and fall Chinook salmon yearlings. Overall mean spring-summer apparent density of natural subyearlings was 15.5 times higher within the < 2 m depth interval than within the 2–6 m depth interval. Density of natural subyearlings also decreased as the distance a given shallow water habitat complex was located from the riverine spawning areas increased. Reservoir-type juveniles (or fish likely destined to become reservoir-type juveniles) were present in the lower Snake River reservoirs from fall 2010 through winter 2011; however, use of shallow water habitat by reservoir-type juveniles was limited during our study. We only collected 38 reservoir-type juveniles in shallow water habitat sites in beach and lampara seines during the fall. Radiotelemetry data revealed that though many tagged fish passed shallow water habitat sites, relatively few fish entered them and the median time fish spent within a given site was less than 1.4 h. Fish located by mobile tracking away from study sites were pelagically oriented, and generally not found over shallow water or close to shore. The findings in this report: (1) support the selection of natural fall Chinook subyearlings as the indicator group for determining the potential benefits of using dredge spoils to create shallow water habitat, (2) provide evidence for shallow water habitat use by natural subyearlings, (3) provide evidence against large-scale use of shallow water habitat by reservoir-type juveniles, (4) suggest that the depth criterion for defining shallow water habitat (i.e., < 6 m deep) warrants reconsideration, and (5) provide guidance for when to dredge and create shallow water habitat. Future research on habitat preference, feeding ecology, the food web, and intra-specific competition would help to better inform the long-term management plan.

Trade Study of Multiple Thruster Options for the Mars Airplane Concept

NASA Technical Reports Server (NTRS)

Kuhl, Christopher A.; Gayle, Steven W.; Hunter, Craig A.; Kenney, Patrick S.; Scola, Salvatore; Paddock, David A.; Wright, Henry S.; Gasbarre, Joseph F.

2009-01-01

A trade study was performed at NASA Langley Research Center under the Planetary Airplane Risk Reduction (PARR) project (2004-2005) to examine the option of using multiple, smaller thrusters in place of a single large thruster on the Mars airplane concept with the goal to reduce overall cost, schedule, and technical risk. The 5-lbf (22N) thruster is a common reaction control thruster on many satellites. Thousands of these types of thrusters have been built and flown on numerous programs, including MILSTAR and Intelsat VI. This study has examined the use of three 22N thrusters for the Mars airplane propulsion system and compared the results to those of the baseline single thruster system.

Heat of Combustion of the Product Formed by the Reaction of Diborane with 1,3-Butadiene

NASA Technical Reports Server (NTRS)

Tannenbaum, Stanley; Allen, Harrison, Jr.

1953-01-01

The net heat of combustion of the product formed by the reaction of diborane with 1,3-butadiene was found to be 18,700+/-150 Btu per pound for the reaction of liquid fuel to gaseous carbon dioxide, gaseous water, and solid boric oxide. The measurements were made in a Parr oxygen-bomb calorimeter, and the combustion was believed to be 98 percent complete. The estimated net heat of combustion for complete combustion would therefore be 19,075+/-150 Btu per pound. Since this value is approximately the same as the heat of combustion of butadiene, it seems certain that the material is partially oxidized.

Nitric oxide-cytokinin interplay influences selenite sensitivity in Arabidopsis.

PubMed

Lehotai, Nóra; Feigl, Gábor; Koós, Ágnes; Molnár, Árpád; Ördög, Attila; Pető, Andrea; Erdei, László; Kolbert, Zsuzsanna

2016-10-01

Selenite oppositely modifies cytokinin and nitric oxide metabolism in Arabidopsis organs. A mutually negative interplay between the molecules exists in selenite-exposed roots; and their overproduction causes selenite insensitivity. Selenium-induced phytotoxicity is accompanied by developmental alterations such as primary root (PR) shortening. Growth changes are provoked by the modulation of hormone status and signalling. Cytokinin (CK) cooperates with the nitric oxide (NO) in many aspects of plant development; however, their interaction under abiotic stress has not been examined. Selenite inhibited the growth of Arabidopsis seedlings and reduced root meristem size through cell division arrest. The CK-dependent pARR5::GUS activity revealed the intensification of CK signalling in the PR tip, which may be partly responsible for the root meristem shortening. The selenite-induced alterations in the in situ expressions of cytokinin oxidases (AtCKX4::GUS, AtCKX5::GUS) are associated with selenite-triggered changes of CK signalling. In wild-type (WT) and NO-deficient nia1nia2 root, selenite led to the diminution of NO content, but CK overproducer ipt-161 and -deficient 35S:CKX2 roots did not show NO decrease. Exogenous NO (S-nitroso-N-acetyl-DL-penicillamine, SNAP) reduced the pARR5::GFP and pTCS::GFP expressions. Roots of the 35S:CKX and cyr1 plants suffered more severe selenite-triggered viability loss than the WT, while in ipt-161 and gsnor1-3 no obvious viability decrease was observed. Exogenous NO ameliorated viability loss, but benzyladenine intensified it. Based on the results, selenite impacts development by oppositely modifying CK signalling and NO level. In the root system, CK signalling intensifies which possibly contributes to the nitrate reductase-independent NO diminution. A mutually negative CK-NO interplay exists in selenite-exposed roots; however, overproduction of both molecules worsens selenite sensing. Hereby, we suggest novel regulatory interplay and role for NO and CK in abiotic stress signalling.

Effects of short-term acid and aluminum exposure on the parr-smolt transformation in Atlantic salmon (Salmo salar): Disruption of seawater tolerance and endocrine status

USGS Publications Warehouse

Monette, M.Y.; Bjornsson, Bjorn Thrandur; McCormick, S.D.

2008-01-01

Episodic acidification resulting in increased acidity and inorganic aluminum (Ali) is known to interfere with the parr-smolt transformation of Atlantic salmon (Salmo salar), and has been implicated as a possible cause of population decline. To determine the extent and mechanism(s) by which short-term acid/Al exposure compromises smolt development, Atlantic salmon smolts were exposed to either control (pH 6.7-6.9) or acid/Al (pH 5.4-6.3, 28-64 ??g l-1 Ali) conditions for 2 and 5 days, and impacts on freshwater (FW) ion regulation, seawater (SW) tolerance, plasma hormone levels and stress response were examined. Gill Al concentrations were elevated in all smolts exposed to acid/Al relative to controls confirming exposure to increased Ali. There was no effect of acid/Al on plasma ion concentrations in FW however, smolts exposed to acid/Al followed by a 24 h SW challenge exhibited greater plasma Cl- levels than controls, indicating reduced SW tolerance. Loss of SW tolerance was accompanied by reductions in gill Na+,K+-ATPase (NKA) activity and Na+,K+,2Cl- (NKCC) cotransporter protein abundance. Acid/Al exposure resulted in decreased plasma insulin-like growth factor (IGF-I) and 3,3???,5???-triiodo-l-thyronine (T3) levels, whereas no effect of treatment was seen on plasma cortisol, growth hormone (GH), or thyroxine (T4) levels. Acid/Al exposure resulted in increased hematocrit and plasma glucose levels in FW, but both returned to control levels after 24 h in SW. The results indicate that smolt development and SW tolerance are compromised by short-term exposure to acid/Al in the absence of detectable impacts on FW ion regulation. Loss of SW tolerance during short-term acid/Al exposure likely results from reductions in gill NKA and NKCC, possibly mediated by decreases in plasma IGF-I and T3. ?? 2008 Elsevier Inc.

Contrasting effects of climate change in continental vs. oceanic environments on population persistence and microevolution of Atlantic salmon.

PubMed

Piou, Cyril; Prévost, Etienne

2013-03-01

Facing climate change (CC), species are prone to multiple modifications in their environment that can lead to extinction, migration or adaptation. Identifying the role and interplay of different potential stressors becomes a key question. Anadromous fishes will be exposed to both river and oceanic habitat changes. For Atlantic salmon, the river water temperature, river flow and oceanic growth conditions appear as three main stressing factors. They could act on population dynamics or as selective forces on life-history pathways. Using an individual-based demo-genetic model, we assessed the effects of these factors (1) to compare risks of extinction resulting from CC in river and ocean, and (2) to assess CC effects on life-history pathways including the evolution of underlying genetic control of phenotypic plasticity. We focused on Atlantic salmon populations from Southern Europe for a time horizon of three decades. We showed that CC in river alone should not lead to extinction of Southern European salmon populations. In contrast, the reduced oceanic growth appeared as a significant threat for population persistence. An increase in river flow amplitude increased the risk of local extinction in synergy with the oceanic effects, but river temperature rise reduced this risk. In terms of life-history modifications, the reduced oceanic growth increased the age of return of individuals through plastic and genetic responses. The river temperature rise increased the proportion of sexually mature parr, but the genetic evolution of the maturation threshold lowered the maturation rate of male parr. This was identified as a case of environmentally driven plastic response that masked an underlying evolutionary response of plasticity going in the opposite direction. We concluded that to counteract oceanic effects, river flow management represented the sole potential force to reduce the extinction probability of Atlantic salmon populations in Southern Europe, although this might not impede changes in migration life history. © 2012 Blackwell Publishing Ltd.

Life history dependent morphometric variation in stream-dwelling Atlantic salmon

USGS Publications Warehouse

Letcher, B.H.

2003-01-01

The time course of morphometric variation among life histories for stream-dwelling Atlantic salmon (Salmo salar L.) parr (age-0+ to age-2+) was analyzed. Possible life histories were combinations of parr maturity status in the autumn (mature or immature) and age at outmigration (smolt at age-2+ or later age). Actual life histories expressed with enough fish for analysis in the 1997 cohort were immature/age-2+ smolt, mature/age-2 +smolt, and mature/age-2+ non-smolt. Tagged fish were assigned to one of the three life histories and digital pictures from the field were analyzed using landmark-based geometric morphometrics. Results indicated that successful grouping of fish according to life history varied with fish age, but that fish could be grouped before the actual expression of the life histories. By March (age-1+), fish were successfully grouped using a descriptive discriminant function and successful assignment ranged from 84 to 97% for the remainder of stream residence. A jackknife of the discriminant function revealed an average life history prediction success of 67% from age-1+ summer to smolting. Low sample numbers for one of the life histories may have limited prediction success. A MANOVA on the shape descriptors (relative warps) also indicated significant differences in shape among life histories from age-1+ summer through to smolting. Across all samples, shape varied significantly with size. Within samples, shape did not vary significantly with size for samples from December (age-0+) to May (age-1+). During the age-1+ summer however, shape varied significantly with size, but the relationship between shape and size was not different among life histories. In the autumn (age-1+) and winter (age-2+), life history differences explained a significant portion of the change in shape with size. Life history dependent morphometric variation may be useful to indicate the timing of early expressions of life history variation and as a tool to explore temporal and spatial variation in life history expression.

Replacement of dietary soy- with air classified faba bean protein concentrate alters the hepatic transcriptome in Atlantic salmon (Salmo salar) parr.

PubMed

De Santis, Christian; Crampton, Viv O; Bicskei, Beatrix; Tocher, Douglas R

2015-12-01

The production of carnivorous fish such as Atlantic salmon (Salmo salar) is dependent on the availability of high quality proteins for feed formulations. For a number of nutritional, strategic and economic reasons, the use of plant proteins has steadily increased over the years, however a major limitation is associated with the presence of anti-nutritional factors and the nutritional profile of the protein concentrate. Investigating novel raw materials involves understanding the physiological consequences associated with the dietary inclusion of protein concentrates. The primary aim of the present study was to assess the metabolic response of salmon to increasing inclusion of air-classified faba bean protein concentrate (BPC) in feeds as a replacement for soy protein concentrate (SPC). Specifically, we tested treatments with identical contents of fishmeal (222.4gkg(-1)) and progressively higher inclusion of BPC (0gkg(-1), 111.8gkg(-1), 223.6gkg(-1), 335.4gkg(-1), 447.2gkg(-1)) substituting SPC. This study demonstrated a dose-dependent metabolic response to a plant ingredient and was the first to compare the nutrigenomic transcriptional responses after substitution of terrestrial feed ingredients such as BPC and SPC without withdrawal of marine ingredients. It was found that after eight weeks a major physiological response in liver was only evident above 335.4gkg(-1) BPC and included decreased expression of metabolic pathways, and increased expression of genes regulating transcription and translation processes and the innate immune response. Furthermore, we showed that the nutritional stress caused by BPC resembled, at least at hepatic transcriptional level, that caused by soybean meal (included as a positive control in our experimental design). The outcomes of the present study suggested that Atlantic salmon parr might efficiently utilize moderate substitution of dietary SPC with BPC, with the optimum inclusion level being around 120gkg(-1)in the type of feeds tested here. Copyright © 2015 Elsevier Inc. All rights reserved.

Theoretical calculations of Electron Paramagnetic Resonance parameters of liquid phase Orotic acid radical

NASA Astrophysics Data System (ADS)

Sarikaya, Ebru Karakaş; Dereli, Ömer

2017-02-01

To obtain liquid phase molecular structure, conformational analysis of Orotic acid was performed and six conformers were determined. For these conformations, eight possible radicals were modelled by using Density Functional Theory computations with respect to molecular structure. Electron Paramagnetic Resonance parameters of these model radicals were calculated and then they were compared with the experimental ones. Geometry optimizations of the molecule and modeled radicals were performed using Becke's three-parameter hybrid-exchange functional combined with the Lee-Yang-Parr correlation functional of Density Functional Theory and 6-311++G(d,p) basis sets in p-dioxane solution. Because Orotic acid can be mutagenic in mammalian somatic cells and it is also mutagenic for bacteria and yeast, it has been studied.

Lie algebraic approach to valence bond theory of π-electron systems: a preliminary study of excited states

NASA Astrophysics Data System (ADS)

Paldus, J.; Li, X.

1992-10-01

Following a brief outline of various developments and exploitations of the unitary group approach (UGA), and its extension referred to as Clifford algebra UGA (CAUGA), in molecular electronic structure calculations, we present a summary of a recently introduced implementation of CAUGA for the valence bond (VB) method based on the Pariser-Parr-Pople (PPP)-type Hamiltonian. The existing applications of this PPP-VB approach have been limited to groundstates of various π-electron systems or, at any rate, to the lowest states of a given multiplicity. In this paper the method is applied to the low-lying excited states of several archetypal models, namely cyclobutadiene and benzene, representing antiaromatic and aromatic systems, hexatriene, representing linear polyenic systems and, finally, naphthalene, representing polyacenes.

Micro-quantity tissue digestion for metal measurements by use of a microwave acid-digestion bomb.

PubMed

Nicholson, J R; Savory, M G; Savory, J; Wills, M R

1989-03-01

We describe a simple and convenient method for processing small amounts of tissue samples for trace-metal measurements by atomic absorption spectrometry, by use of a modified Parr microwave digestion bomb. Digestion proceeds rapidly (less than or equal to 90 s) in a sealed Teflon-lined vessel that eliminates contamination or loss from volatilization. Small quantities of tissue (5-100 mg dry weight) are digested in high-purity nitric acid, yielding concentrations of analyte that can be measured directly without further sample manipulation. We analyzed National Institute of Standards and Technology bovine liver Standard Reference Material to verify the accuracy of the technique. We assessed the applicability of the technique to analysis for aluminum in bone by comparison with a dry ashing procedure.

Nursing Activities Score: Cloud Computerized Structure.

PubMed

Moraes, Kátia Bottega; Martins, Fabiana Zerbieri; de Camargo, Maximiliano Dutra; Vieira, Débora Feijó; Magalhães, Ana Maria Muller; Silveira, Denise Tolfo

2016-01-01

This study objective to describe the cloud Nursing Activities Score implementation process in the Intensive Care Unit of the Post-Anesthesia Recovery Room. It is a case study. The tools used were the Google applications with high productivity interconnecting the topic knowledge on behalf of the nursing professionals and information technology professionals. As partial results, it was determined that the average nursing staff workload in the ICU/PARR during the first 24 hours, according to the score on the scale, was 91.75 ± 18.2. Each point of NAS is converted into 14.4 minutes, which is equivalent to an average of 22 working hours. Currently the instrument is implemented in the institution, reinforcing the need to update and raise awareness concerning the need to maintain the new routine.

Intervening O vi Quasar Absorption Systems at Low Redshift: A Significant Baryon Reservoir.

PubMed

Tripp; Savage; Jenkins

2000-05-01

Far-UV echelle spectroscopy of the radio-quiet QSO H1821+643 (zem=0.297), obtained with the Space Telescope Imaging Spectrograph (STIS) at approximately 7 km s-1 resolution, reveals four definite O vi absorption-line systems and one probable O vi absorber at 0.15

Toxicity of PHOS-CHEK LC-95A and 259F fire retardants to ocean- and stream-type Chinook salmon and their potential to recover before seawater entry.

PubMed

Dietrich, Joseph P; Van Gaest, Ahna L; Strickland, Stacy A; Hutchinson, Greg P; Krupkin, Alex B; Arkoosh, Mary R

2014-08-15

Long-term fire retardants are used to prevent the spread of wildland fire, but have inadvertently entered aquatic habitats and resulted in fish kills. We examined the toxicity of two fire retardant products; PHOS-CHEK 259F and LC-95A, on Chinook salmon with two different life histories, ocean-type and stream-type, at different stages of their development. Ocean-type Chinook outmigrate to the ocean as subyearlings; while, stream-type salmon overwinter in freshwater and outmigrate as yearlings. Ocean-type and stream-type salmon were exposed to the fire retardants prior to their parr to smolt transition (presmolts) as subyearlings (stream-type and ocean-type) and yearlings (stream-type only), as well as during their transition (smolts). The salmon were exposed to eight concentrations of each retardant and a control for 96h to determine acute toxicity. Lethal concentration curves were modeled by logistic regression for each life history and life stage exposed to the two fire retardants. Among all life histories and life stages tested, PHOS-CHEK 259F was most toxic to stream-type salmon at smolt stage and PHOS-CHEK LC-95A was most toxic to ocean-type salmon at smolt stage. To determine the delayed effects of product exposures on fish health as well as for the potential of recovery, 24-hour seawater challenges were performed immediately after fire retardant exposure, as well as after a recovery period. Previous PHOS-CHEK exposure reduced survival during seawater challenge among salmon from both life histories undergoing the parr-smolt transition and was more pronounced after PHOS-CHEK LC-95A exposure. However, this delayed effect was not observed 34 or more days after either PHOS-CHEK exposure. We conclude that accidental PHOS-CHEK LC-95A or 259F drops during salmon outmigration would have adverse impacts that extend beyond the acute mortality that occurs within the immediate drop and dilution areas. Published by Elsevier B.V.

Skin reflectance as a non-lethal measure of smoltification for juvenile salmonids

USGS Publications Warehouse

Haner, Philip V.; Faler, Joyce C.; Schrock, Robin M.; Rondorf, Dennis W.; Maule, Alec G.

1995-01-01

Our efforts to find nonlethal methods of assessing the parr-smoll transformation of juvenile steelhead Oncorhynchus mykiss and spring and fall chinook salmon O. tshawytscha led to the development of a video system for quantitatively measuring skin silvering using skin reflectance. Gill Na'.K'-ATPase activity, skin guanine concentration, and skin reflectance were recorded from groups of fish marked with freeze brands at hatcheries and downstream sample sites in the Columbia River basin. Skin reflectance of migrants was significantly higher than that of fish before release; nonmigrants (released fish that did not migrate) had significantly lower skin reflectance than migrants from the same groups. Skin reflectance was significantly correlated with gill ATPasc activity and skin guanine concentration. Skin reflectance increased during the parrsmolt transformation and could be used as a nonlethal indicator of smoltification.

Experimental and theoretical study using DFT method for the competitive adsorption of two cationic dyes from wastewaters

NASA Astrophysics Data System (ADS)

Regti, Abdelmajid; Ayouchia, Hicham Ben El; Laamari, My Rachid; Stiriba, Salah Eddine; Anane, Hafid; Haddad, Mohammadine El

2016-12-01

The adsorption of cationic dyes, Basic Yellow (BY28) and Methylene Blue (MB) on a new activated carbon from medlar species were studied in both single and binary system. Some experimental parameters, namely, pH, amount of adsorbent and contact time are studied. Quantum chemical results indicate that the adsorption efficiency was directly related to the dye electrophilicity power. Some theorical parameters were calculated and proved that MB is more electrophilic than BY28, than greatest interaction with surface sites. Kinetic study showed that the adsorption follows the pseudo-second-order model and Freundlich was the best model to describe the phenomenon in the single and binary system. According to the local reactivity results using Parr functions, the sulphur and nitrogen atoms will be the main adsorption sites.

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol.

PubMed

Frau, Juan; Muñoz, Francisco; Glossman-Mitnik, Daniel

2016-12-01

The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the dual descriptor f ( 2 ) ( r ) and the electrophilic and nucleophilic Parr functions. The validity of "Koopmans' theorem in DFT" has been assessed by means of a comparison between the descriptors calculated through vertical energy values and those arising from the HOMO and LUMO values.

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2017-01-01

Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performed with those obtained through ΔSCF results. Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Δf( r ) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly.

The Mass Function of Young Star Clusters in the "Antennae" Galaxies.

PubMed

Zhang; Fall

1999-12-20

We determine the mass function of young star clusters in the merging galaxies known as the "Antennae" (NGC 4038/9) from deep images taken with the Wide Field Planetary Camera 2 on the refurbished Hubble Space Telescope. This is accomplished by means of reddening-free parameters and a comparison with stellar population synthesis tracks to estimate the intrinsic luminosity and age, and hence the mass, of each cluster. We find that the mass function of the young star clusters (with ages less, similar160 Myr) is well represented by a power law of the form psi&parl0;M&parr0;~M-2 over the range 104 less, similarM less, similar106 M middle dot in circle. This result may have important implications for our understanding of the origin of globular clusters during the early phases of galactic evolution.

Smolt physiology and endocrinology: Chapter 5

USGS Publications Warehouse

McCormick, Stephen D.; McCormick, Stephen D.; Farrell, Anthony Peter; Brauner, Colin J.

2012-01-01

The parr-smolt transformation of anadromous salmonids is a suite of behavioral, morphological, and physiological changes that are preparatory for downstream migration and seawater entry. The timing of smolt development varies among species, occurring soon after hatching in pink and chum salmon and after one to several years in Atlantic salmon. In many species the transformation is size dependent and occurs in spring, mediated through photoperiod and temperature cues. Smolt development is stimulated by several hormones including growth hormone, insulin-like growth factor-1, cortisol, and thyroid hormones, whereas prolactin is generally inhibitory. Increased salinity tolerance is one of the most important and tractable changes, and is caused by alteration in the function of the major osmoregulatory organs, the gill, gut, and kidney. Increased abundance of specific ion transporters (Na+/K+-ATPase, Na+/K+/Cl− cotransporter and apical Cl− channel) in gill ionocytes results in increased salt secretory capacity, increased growth and swimming performance in seawater, and higher marine survival.

Mass density fluctuations in quantum and classical descriptions of liquid water

NASA Astrophysics Data System (ADS)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

2017-06-01

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

Mass density fluctuations in quantum and classical descriptions of liquid water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and bothmore » the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.« less

Dissolution of bulk specimens of silicon nitride

NASA Technical Reports Server (NTRS)

Davis, W. F.; Merkle, E. J.

1981-01-01

An accurate chemical characterization of silicon nitride has become important in connection with current efforts to incorporate components of this material into advanced heat engines. However, there are problems concerning a chemical analysis of bulk silicon nitride. Current analytical methods require the pulverization of bulk specimens. A pulverization procedure making use of grinding media, on the other hand, will introduce contaminants. A description is given of a dissolution procedure which overcomes these difficulties. It has been found that up to at least 0.6 g solid pieces of various samples of hot pressed and reaction bonded silicon nitride can be decomposed in a mixture of 3 mL hydrofluoric acid and 1 mL nitric acid overnight at 150 C in a Parr bomb. High-purity silicon nitride is completely soluble in nitric acid after treatment in the bomb. Following decomposition, silicon and hydrofluoric acid are volatilized and insoluble fluorides are converted to a soluble form.

Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives.

PubMed

Martínez-Cifuentes, Maximiliano; Clavijo-Allancan, Graciela; Zuñiga-Hormazabal, Pamela; Aranda, Braulio; Barriga, Andrés; Weiss-López, Boris; Araya-Maturana, Ramiro

2016-07-05

A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-Induced Dissociation (CID) to dissociate the protonated species. Theoretical parameters such as molecular electrostatic potential (MEP), local Fukui functions and local Parr function for electrophilic attack as well as proton affinity (PA) and gas phase basicity (GB), were used to explain the preferred protonation sites. Transition states of some main fragmentation routes were obtained and the energies calculated at density functional theory (DFT) B3LYP level were compared with the obtained by ab initio quadratic configuration interaction with single and double excitation (QCISD). The results are in accordance with the observed distribution of ions. The nature of the substituents in the aromatic ring has a notable impact on the fragmentation routes of the molecules.

Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives

PubMed Central

Martínez-Cifuentes, Maximiliano; Clavijo-Allancan, Graciela; Zuñiga-Hormazabal, Pamela; Aranda, Braulio; Barriga, Andrés; Weiss-López, Boris; Araya-Maturana, Ramiro

2016-01-01

A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-Induced Dissociation (CID) to dissociate the protonated species. Theoretical parameters such as molecular electrostatic potential (MEP), local Fukui functions and local Parr function for electrophilic attack as well as proton affinity (PA) and gas phase basicity (GB), were used to explain the preferred protonation sites. Transition states of some main fragmentation routes were obtained and the energies calculated at density functional theory (DFT) B3LYP level were compared with the obtained by ab initio quadratic configuration interaction with single and double excitation (QCISD). The results are in accordance with the observed distribution of ions. The nature of the substituents in the aromatic ring has a notable impact on the fragmentation routes of the molecules. PMID:27399676

Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

NASA Astrophysics Data System (ADS)

Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

2018-04-01

Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

Determination of buoyant density and sensitivity to chloroform and freon for the etiological agent of infectious salmonid anaemia

USGS Publications Warehouse

Christie, K.E.; Hjeltnes, B.; Uglenes , I.; Winton, J.R.

1993-01-01

Plasma was collected from Atlantic salmon Salrno salar with acute infectious salmon anaemia (ISA) and used to challenge Atlantic salmon parr by intraperitoneal injection. Treatment of plasma with the lipid solvent, chloroform, showed that the etiological agent of ISA contained essential lipids, probably as a viral envelope. Some infectivity remained following treatment with freon. Injection challenges using fractions from equilibrium density gradient centrifugation of plasma from fish with acute ISA revealed a band of infectivity in the range 1.184 to 1.262 g cm-3. The band was believed to conta~n both complete ISA-virus particles and infectious particles lacking a complete envelope, nucleocapsid or genome. Density gradient centrifugation of infectious plasma for enrichment of the putative ISA virus appeared to offer a suitable method for obtaining virus-specific nucleic acid for use in the construction of cDNA libraries. 

Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

NASA Astrophysics Data System (ADS)

Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

2016-10-01

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

PubMed

Vyboishchikov, Sergei F

2016-12-05

We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be 2+ , and Ne atoms. The variation of the correlation energy with the confinement radius R c is relatively small for the He, Be 2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small R c . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing R c . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small R c . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method

NASA Astrophysics Data System (ADS)

Shaikhullina, R. M.; Hrapkovsky, G. M.; Shaikhullina, M. M.

2018-05-01

Calculation of a molecular structure, conformation and related vibrational spectra of the n- propyl nitrate C3H7NO3 was carried out by means of density functional theory (DFT) by employing the Gaussian 03 package. The molecular geometries were fully optimized by using the Becker's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, five energetically most favorable conformers of n-propyl nitrate - TG, TT, GT, GG and G´G forms were found. Vibrational spectra of the most energetically favorable conformers were calculated. The comparative analysis of calculated and experimental spectra is carried out, the spectral features of the conformational state of n-propyl nitrate and the spectral effects of formation of intramolecular hydrogen bonds are established.

Self-interaction effects on charge-transfer collisions

DOE PAGES

Quashie, Edwin E.; Saha, Bidhan C.; Andrade, Xavier; ...

2017-04-27

In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. In addition, we compare many different approximations of the exchange and correlation potential, using as a test system the collision of H + + CH 4 at 30 eV. We find that semilocal approximations, like the Perdew-Burke- Ernzerhof (PBE), and even hybrid functionals, such as the Becke, 3-parameter, Lee-Yang-Parr (B3LYP), produce qualitatively incorrect predictions for the scattering of the proton. This discrepancy appears because the self-interaction error allows the electrons to jump too easily tomore » the proton, leading to radically different forces with respect to the non-self-interacting case. Lastly, from our results, we conclude that using a functional that is self-interaction free is essential to properly describing charge-transfer collisions between ions and molecules in TDDFT.« less

Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

NASA Astrophysics Data System (ADS)

Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

2016-12-01

In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

Discrimination of whisky brands and counterfeit identification by UV-Vis spectroscopy and multivariate data analysis.

PubMed

Martins, Angélica Rocha; Talhavini, Márcio; Vieira, Maurício Leite; Zacca, Jorge Jardim; Braga, Jez Willian Batista

2017-08-15

The discrimination of whisky brands and counterfeit identification were performed by UV-Vis spectroscopy combined with partial least squares for discriminant analysis (PLS-DA). In the proposed method all spectra were obtained with no sample preparation. The discrimination models were built with the employment of seven whisky brands: Red Label, Black Label, White Horse, Chivas Regal (12years), Ballantine's Finest, Old Parr and Natu Nobilis. The method was validated with an independent test set of authentic samples belonging to the seven selected brands and another eleven brands not included in the training samples. Furthermore, seventy-three counterfeit samples were also used to validate the method. Results showed correct classification rates for genuine and false samples over 98.6% and 93.1%, respectively, indicating that the method can be helpful for the forensic analysis of whisky samples. Copyright © 2017 Elsevier Ltd. All rights reserved.

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals

PubMed Central

Frau, Juan; Glossman-Mitnik, Daniel

2017-01-01

Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performed with those obtained through ΔSCF results. Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Δf(r) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly. PMID:28361050

Behavior of selected hydrolyzed and dehydrated products during hydrothermal carbonization of biomass.

PubMed

Reza, M Toufiq; Wirth, Benjamin; Lüder, Ulf; Werner, Maja

2014-10-01

In this study, effects of reaction temperature and reaction time on both solid hydrochar and HTC process liquid products were studied for hydrothermal carbonization (HTC) of cellulose, wheat straw, and poplar. A novel slurry sampling system was designed and used with an 18.6L Parr reactor for 0-480 min in 200, 230, and 260 °C. Sugars (sucrose, glucose, and fructose), HMF, and furfural were found maximum in lower HTC temperature and time. However, they degrade following first order degradation kinetics. Activation energies of total sugars (glucose, fructose, sucrose, and xylose), furfural, and HMF for straw and poplar were 95-127, 130-135, and 74-90 kJ mol(-1), respectively and individuals were lower for HTC of cellulose than others. Organic acids (acetic acid, formic acid, and lactic acid) and phenolic compounds (phenol, catechol, and guaiacol) were increasing with higher HTC severity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Beyond Academic Evidence: Innovative Uses of Technology Within e-Portfolios in a Doctor of Nursing Practice Program.

PubMed

Haverkamp, Jacqueline J; Vogt, Marjorie

2015-01-01

Portfolios have been used in higher education for the past several years for assessment of student learning and growth and serve as the basis for summative and formative evaluations. While there is some information in the literature on how undergraduate and graduate medical, nursing, and allied health students might use portfolios to showcase acquired knowledge and skills, there is a dearth of information on the use of e-Portfolios with students in doctor of nursing practice programs. There are also limited findings regarding the creative use of technology (that includes infographics and other multimedia tools) to enhance learning outcomes (Stephens & Parr, 2013). This article presents engaging and meaningful ways technology can be used within e-Portfolios. Thus, e-Portfolios become more than a repository for academic evidence; they become unique stories that reflect the breadth and depth of students' learner-centered outcomes. Copyright © 2015 Elsevier Inc. All rights reserved.

Research, monitoring, and evaluation of emerging issues and measures to recover the Snake River fall Chinook salmon ESU, 1/1/2014 - 12/31/2014

USGS Publications Warehouse

Connor, William P.; Mullins, Frank L.; Tiffan, Kenneth F.; Perry, Russell W.; Erhardt, John M.; St John, Scott J.; Bickford, Brad; Rhodes, Tobyn N.

2015-01-01

The portion of the Snake River fall Chinook Salmon Oncorhynchus tshawytscha ESU that spawns upstream of Lower Granite Dam transitioned from low to high abundance during 1992–2014 in association with U.S. Endangered Species Act recovery efforts and other Federally mandated actions. This annual report focuses on (1) numeric and habitat use responses by natural- and hatchery-origin spawners, (2) phenotypic and numeric responses by natural-origin juveniles, and (3) predator responses in the Snake River upper and lower reaches as abundance of adult and juvenile fall Chinook Salmon increased. Spawners have located and used most of the available spawning habitat and that habitat is gradually approaching redd capacity. Timing of spawning and fry emergence has been relatively stable; whereas the timing of parr dispersal from riverine rearing habitat into Lower Granite Reservoir has become earlier as apparent abundance of juveniles has increased. Growth rate (g/d) and dispersal size of parr also declined as apparent abundance of juveniles increased. Passage timing of smolts from the two Snake River reaches has become earlier and downstream movement rate faster as estimated abundance of fall Chinook Salmon smolts in Lower Granite Reservoir has increased. In 2014, consumption of subyearlings by Smallmouth Bass was highest in the upper reach which had the highest abundance of Bass. With a few exceptions, predation tended to decrease seasonally from April through early July. A release of hatchery fish in mid-May significantly increased subyearling consumption by the following day. We estimated that over 600,000 subyearling fall Chinook Salmon were lost to Smallmouth Bass predation along the free-flowing Snake River in 2014. More information on predation is presented in Appendix A.3 (page 51). These findings coupled with stock-recruitment analyses presented in this report provide evidence for density-dependence in the Snake River reaches and in Lower Granite Reservoir that was influenced by the expansion of the recovery program. The long-term goal is to use the information covered here in a comprehensive modeling effort to conduct action effectiveness and uncertainty research and to inform fish population, hydrosystem, harvest, hatchery, and predation and invasive species management RM&E.

Research, monitoring, and evaluation of emerging issues and measures to recover the Snake River fall Chinook salmon ESU, 1/1/2012 – 12/31/2013: Annual report, 1991-029-00

USGS Publications Warehouse

Connor, William P.; Mullins, Frank; Tiffan, Kenneth F.; Perry, Russell W.; Erhardt, John M.; St. John, Scott J.; Bickford, Brad; Rhodes, Tobyn N.

2014-01-01

The portion of the Snake River fall Chinook Salmon Oncorhynchus tshawytscha ESU that spawns upstream of Lower Granite Dam transitioned from low to high abundance during 1992–2014 in association with U.S. Endangered Species Act recovery efforts and other Federally mandated actions. This annual report focuses on (1) numeric and habitat use responses by natural- and hatchery-origin spawners, (2) phenotypic and numeric responses by natural-origin juveniles, and (3) predator responses in the Snake River upper and lower reaches as abundance of adult and juvenile fall Chinook Salmon increased. Spawners have located and used most of the available spawning habitat and that habitat is gradually approaching redd capacity. Timing of spawning and fry emergence has been relatively stable; whereas the timing of parr dispersal from riverine rearing habitat into Lower Granite Reservoir has become earlier as apparent abundance of juveniles has increased. Growth rate (g/d) and dispersal size of parr also declined as apparent abundance of juveniles increased. Passage timing of smolts from the two Snake River reaches has become earlier and downstream movement rate faster as estimated abundance of fall Chinook Salmon smolts in Lower Granite Reservoir has increased. In 2014, consumption of subyearlings by Smallmouth Bass was highest in the upper reach which had the highest abundance of Bass. With a few exceptions, predation tended to decrease seasonally from April through early July. A release of hatchery fish in mid-May significantly increased subyearling consumption by the following day. We estimated that over 600,000 subyearling fall Chinook Salmon were lost to Smallmouth Bass predation along the free-flowing Snake River in 2014. More information on predation is presented in Appendix A.3 (page 51). These findings coupled with stock-recruitment analyses presented in this report provide evidence for density-dependence in the Snake River reaches and in Lower Granite Reservoir that was influenced by the expansion of the recovery program. The long-term goal is to use the information covered here in a comprehensive modeling effort to conduct action effectiveness and uncertainty research and to inform fish population, hydrosystem, harvest, hatchery, and predation and invasive species management RM&E.

Scaling behavior of ground-state energy cluster expansion for linear polyenes

NASA Astrophysics Data System (ADS)

Griffin, L. L.; Wu, Jian; Klein, D. J.; Schmalz, T. G.; Bytautas, L.

Ground-state energies for linear-chain polyenes are additively expanded in a sequence of terms for chemically relevant conjugated substructures of increasing size. The asymptotic behavior of the large-substructure limit (i.e., high-polymer limit) is investigated as a means of characterizing the rapidity of convergence and consequent utility of this energy cluster expansion. Consideration is directed to computations via: simple Hückel theory, a refined Hückel scheme with geometry optimization, restricted Hartree-Fock self-consistent field (RHF-SCF) solutions of fixed bond-length Parisier-Parr-Pople (PPP)/Hubbard models, and ab initio SCF approaches with and without geometry optimization. The cluster expansion in what might be described as the more "refined" approaches appears to lead to qualitatively more rapid convergence: exponentially fast as opposed to an inverse power at the simple Hückel or SCF-Hubbard levels. The substructural energy cluster expansion then seems to merit special attention. Its possible utility in making accurate extrapolations from finite systems to extended polymers is noted.

DFT study of the effect of substituents on the absorption and emission spectra of Indigo

PubMed Central

2012-01-01

Background Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package. Results Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra. Conclusions The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased. PMID:22809100

Autohydrolysis pretreatment assessment in ethanol production from agave bagasse.

PubMed

Rios-González, Leopoldo J; Morales-Martínez, Thelma K; Rodríguez-Flores, María F; Rodríguez-De la Garza, José A; Castillo-Quiroz, David; Castro-Montoya, Agustín J; Martinez, Alfredo

2017-10-01

The aim of the present work was to assess the autohydrolysis pretreatment of Agave tequilana bagasse for ethanol production. The pretreatment was conducted using a one-liter high pressure Parr reactor under different severity factors (SF) at a 1:6w/v ratio (solid:liquid) and 200rpm. The solids obtained under the selected autohydrolysis conditions were subjected to enzymatic hydrolysis with a commercial cellulase cocktail, and the enzymatic hydrolysate was fermented using Saccharomyces cerevisiae. The results obtained from the pretreatment process showed that the glucan content in the pretreated solid was mostly preserved, and an increase in the digestibility was observed for the case with a SF of 4.13 (190°C, 30min). Enzymatic hydrolysis of the pretreated solids showed a yield of 74.3%, with a glucose concentration of 126g/L, resulting in 65.26g/L of ethanol after 10h of fermentation, which represent a 98.4% conversion according to the theoretical ethanol yield value. Copyright © 2017 Elsevier Ltd. All rights reserved.

Using C to build a satellite scheduling expert system: Examples from the Explorer Platform planning system

NASA Technical Reports Server (NTRS)

Mclean, David R.; Tuchman, Alan; Potter, William J.

1991-01-01

A C-based artificial intelligence (AI) development effort which is based on a software tools approach is discussed with emphasis on reusability and maintainability of code. The discussion starts with simple examples of how list processing can easily be implemented in C and then proceeds to the implementations of frames and objects which use dynamic memory allocation. The implementation of procedures which use depth first search, constraint propagation, context switching, and blackboard-like simulation environment are described. Techniques for managing the complexity of C-based AI software are noted, especially the object-oriented techniques of data encapsulation and incremental development. Finally, all these concepts are put together by describing the components of planning software called the Planning And Resource Reasoning (PARR) Shell. This shell was successfully utilized for scheduling services of the Tracking and Data Relay Satellite System for the Earth Radiation Budget Satellite since May of 1987 and will be used for operations scheduling of the Explorer Platform in Nov. of 1991.

Theoretical investigation of HNgNH{sub 3}{sup +} ions (Ng = He, Ne, Ar, Kr, and Xe)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Kunqi; Sheng, Li, E-mail: shengli@hit.edu.cn

2015-04-14

The equilibrium geometries, harmonic frequencies, and dissociation energies of HNgNH{sub 3}{sup +} ions (Ng = He, Ne, Ar, Kr, and Xe) were investigated using the following method: Becke-3-parameter-Lee-Yang-Parr (B3LYP), Boese-Matrin for Kinetics (BMK), second-order Møller-Plesset perturbation theory (MP2), and coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)). The results indicate that HHeNH{sub 3}{sup +}, HArNH{sub 3}{sup +}, HKrNH{sub 3}{sup +}, and HXeNH{sub 3}{sup +} ions are metastable species that are protected from decomposition by high energy barriers, whereas the HNeNH{sub 3}{sup +} ion is unstable because of its relatively small energy barrier for decomposition.more » The bonding nature of noble-gas atoms in HNgNH{sub 3}{sup +} was also analyzed using the atoms in molecules approach, natural energy decomposition analysis, and natural bond orbital analysis.« less

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

NASA Astrophysics Data System (ADS)

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

2016-05-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

PubMed

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Synthesis, crystal structure, and spectral studies of 10-(2-Benzothiazolylazo)-9-phenanthrol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davydov, V. V.; Sokol, V. I.; Polyanskaya, N. A.

2012-03-15

10-(2-Benzothiazolylazo)-9-phenanthrol (L) is prepared by a reaction of 2-hydrazinobenzothiazol with 9,10-phenanthrenequinone. The crystal and molecular structure of the L{center_dot}CHCl{sub 3} solvate is determined by X-ray diffraction. The data of the X-ray diffraction study, as well as IR, {sup 1}H NMR, and electronic absorption spectra, indicate that in the crystal state and solutions the L molecule exists in the form of a quinohydrazone tautomer (b) (s-trans, cis) stabilized by the intramolecular N{sub 2}-HN{sub 2} Horizontal-Ellipsis O1 hydrogen bond. The 'mobile' H atom is located at the N2 atom of the azo group. The benzothiazolyl and phenanthrenequinone fragments are nearly coplanar. Spectroscopicmore » criteria for the state of L in various media are determined based on the data of IR, {sup 1}H NMR, and electronic absorption spectroscopy and the results of the Pariser-Parr-Pople quantum-chemical calculations.« less

Biofuel Production from Jatropha Bio-Oil Derived Fast Pyrolysis: Effect and Mechanism of CoMoS Supported on Al2O3

NASA Astrophysics Data System (ADS)

Rodseanglung, T.; Ratana, T.; Phongaksorn, M.; Tungkamani, S.

2018-03-01

The aims of this research was to understand the CoMo/Al2O3 sulfide catalyst effect to remove oxygen-containing and nitrogen-containing molecules from Jatropha bio-oil derived fast pyrolysis converted to biofuels via hydrotreating process. The activity and selectivity of CoMo/γ-Al2O3 sulfided catalysts in hydrodeoxygenation (HDO) of Jatropha bio-oil derived fast pyrolysis was evaluated in a Parr batch reactor under 50 bar of H2 atmosphere for 2 h at 300 320 and 340 °C. It appeared that the CoMo/Al2O3 sulfide catalyst have high performance in activity for promoting the fatty acid, fatty ester, fatty amide and fatty nitrile compounds were converted to paraffin/olefin (Diesel range), this could be the CUS site on supported Al2O3 catalyst. The difference in selectivity products allowed us to propose a reaction scheme.

A Theoretical Study on N'-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)

NASA Astrophysics Data System (ADS)

Okur, Muhammet; Albayrak, Nazmiye; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

2018-05-01

Quantum mechanical calculations of ground state energy, vibration wavenumbers, and electronic absorption wavelengths of N'-[(Z)-(4-methylphenyl)methylidene]-4-nitrobenzohydrazide with C15H13N3O3 empirical formula was performed by using Gaussian 09 program. Becke's three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional and Heyd-Scuseria-Ernzerhof functional levels of density functional theory (DFT) with the 6-311++G(d,p) basis set were used in the performing of above mentioned calculations. The highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO) energies have been also calculated at the same levels. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) behavior of the title molecule has been examined by the determining of electric dipole moment (μ), polarizability (α), and static first-order hyperpolarizability (β). Finally, molecular electrostatic potential (MEP) surface as well as Mulliken and NBO atomic charges were calculated by using Gaussian 09 program.

A theoretical study on 2-amino-5-nitroprydinium trifluoroaceta

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arioğlu, Çağla, E-mail: caglaarioglu@gmail.com; Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Başoğlu, Adil, E-mail: abasoglu@sakarya.edu.tr

The geometry optimization of 2-amino-5-nitroprydinium trifluoroacetate molecule was carried out by using Becke’s three-parameter exchange functional in conjunction with the Lee-Yang-Parr correlation functional (B3LYP) level of density functional theory (DFT) and 6-311++G(d,p) basis set at GAUSSIAN 09 program. The vibration spectrum of the title compound was simulated to predict the presence of functional groups and their vibrational modes. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated at the same level, and the obtained small energy gap shows that charge transfer occurs in the title compound. The molecular dipole moment, polarizability and hyperpolarizability parametersmore » were determined to evaluate nonlinear optical efficiency of the title compound. Finally, the {sup 13}C and {sup 1}H Nuclear Magnetic Resonance (NMR) chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method. All of the calculations were carried out by using GAUSSIAN 09 program.« less

Density-functional theory applied to d- and f-electron systems

NASA Astrophysics Data System (ADS)

Wu, Xueyuan

Density functional theory (DFT) has been applied to study the electronic and geometric structures of prototype d- and f-electron systems. For the d-electron system, all electron DFT with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. Results are in good agreement with available experimental and other theoretical data. For the f-electron system, a hybrid DFT, namely, B3LYP (Becke's 3-parameter hybrid functional using the correlation functional of Lee, Yang and Parr) with relativistic effective core potentials and cluster models has been applied to investigate the nature of chemical bonding of both the bulk and the surfaces of plutonium monoxide and dioxide. Using periodic models, the electronic and geometric structures of PuO2 and its (110) surface, as well as water adsorption on this surface have also been investigated using DFT in both local density approximation (LDA) and generalized gradient approximation (GGA) formalisms.

Blue M2: an intermediate melanoidin studied via conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-05-31

In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment. All the chemical reactivity descriptors for the system are calculated via conceptual density functional theory (DFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks are selected by linking them with the Fukui function indices, electrophilic Parr functions, and condensed dual descriptors Δf(r), respectively. The prediction of the maximum absorption wavelength is considerably accurate relative to its experimental value. The study reveals that the MN12SX and N12SX density functionals are the most appropriate density functionals for predicting the chemical reactivity of the molecule under study.

A comparison of force fields and calculation methods for vibration intervals of isotopic H3(+) molecules

NASA Astrophysics Data System (ADS)

Carney, G. D.; Adler-Golden, S. M.; Lesseski, D. C.

1986-04-01

This paper reports (1) improved values for low-lying vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) calculated using the variational method and Simons-Parr-Finlan (1973) representations of the Carney-Porter (1976) and Dykstra-Swope (1979) ab initio H3(+) potential energy surfaces, (2) quartic normal coordinate force fields for isotopic H3(+) molecules, (3) comparisons of variational and second-order perturbation theory, and (4) convergence properties of the Lai-Hagstrom internal coordinate vibrational Hamiltonian. Standard deviations between experimental and ab initio fundamental vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) for these potential surfaces are 6.9 (Carney-Porter) and 1.2/cm (Dykstra-Swope). The standard deviations between perturbation theory and exact variational fundamentals are 5 and 10/cm for the respective surfaces. The internal coordinate Hamiltonian is found to be less efficient than the previously employed 't' coordinate Hamiltonian for these molecules, except in the case of H2D(+).

DFT conformational studies of the HI-6 molecule

NASA Astrophysics Data System (ADS)

Silva, Gustavo R.; Borges, Itamar; Figueroa-Villar, Jose D.

A systematic study of the oxime HI-6 [1-(2-hydroxyiminomethyl-1-pyridinium)-1-(4-carboxy-aminopyridinium)dimethyl ether] hydrochloride, which is one of the most promising antidotes against soman intoxication, was carried out using density functional theory with the B3LYP (Becke, Lee, Yang, and Parr) method and the 6-31+G*, 6-31+G*, and 6-31+G** basis sets. Rotational barriers, equilibrium geometries, and charge distributions were calculated in order to investigate the role of the side chain for the larger oximes used as antidotes in the treatment of neurotoxic organophosphate poisoning. Also reported is the comparison between HI-6 and pralidoxime (2-PAM), a smaller oxime previously studied in our research group. It is shown that conformation minima for the protonated E isomer do not depend on the size of the side chain; on the other hand, this effect has a pronounced influence on the protonated Z isomer. For the unprotonated isomers, other effects, such as electrostatic interactions and resonance, should be taken into account in their conformational analysis.

Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory

NASA Astrophysics Data System (ADS)

Yilmaz, A.; Bolukbasi, O.

2016-01-01

Prothionamide (PTH) is the secondary drug used against Mycobacterium tuberculosis bacteria and leprosy. The aim of this work was to investigate the potential energy surface map, anharmonic and harmonic vibrational spectra, NBO analysis and ELF (Electron Localization Function) of the title compound using DFT approach with the B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional with the 6-31G++(d, p) and the Z3POLX basis sets were employed. In the experimental part of this study, FT-Mid IR, FT-Far IR and FT-Raman spectra of the molecule were recorded in the regions 4000-450 cm-1, 700-30 cm-1 and 4000-100 cm-1 respectively in the solid phase. The comparison between calculated and experimental vibrational spectra (infrared and Raman spectra) and assignments of fundamental vibrational modes were characterized by total energy distribution (TED). Theoretical spectra were seen to be in good agreement with those of the experimental ones.

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.

PubMed

Chattaraj, Pratim K; Ayers, Paul W; Melin, Junia

2007-08-07

Ayers, Parr, and Pearson recently showed that insight into the hard/soft acid/base (HSAB) principle could be obtained by analyzing the energy of reactions in hard/soft exchange reactions, i.e., reactions in which a soft acid replaces a hard acid or a soft base replaces a hard base [J. Chem. Phys., 2006, 124, 194107]. We show, in accord with the maximum hardness principle, that the hardness increases for favorable hard/soft exchange reactions and decreases when the HSAB principle indicates that hard/soft exchange reactions are unfavorable. This extends the previous work of the authors, which treated only the "double hard/soft exchange" reaction [P. K. Chattaraj and P. W. Ayers, J. Chem. Phys., 2005, 123, 086101]. We also discuss two different approaches to computing the hardness of molecules from the hardness of the composing fragments, and explain how the results differ. In the present context, it seems that the arithmetic mean of fragment softnesses is the preferable definition.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Identification and expressional analysis of NLRC5 inflammasome gene in smolting Atlantic salmon (Salmo salar).

PubMed

Pontigo, Juan Pablo; Agüero, María José; Sánchez, Patricio; Oyarzún, Ricardo; Vargas-Lagos, Carolina; Mancilla, Jorge; Kossmann, Hans; Morera, Francisco J; Yáñez, Alejandro J; Vargas-Chacoff, Luis

2016-11-01

The NOD-like receptors (NLRs) were recently identified as an intracellular pathogen recognition receptor family in vertebrates. While the immune system participation of NLRs has been characterized and analyzed in various mammalian models, few studies have considered NLRs in teleost species. Therefore, this study analyzed the Atlantic salmon (Salmo salar) NLRC5. Structurally, Atlantic salmon NLRC5 presented leucine-rich repeat subfamily genes. Phylogenetically, NLRC5 was moderately conserved between S. salar and other species. Real-time quantitative PCR revealed NLRC5 expression in almost all analyzed organs, with greatest expressions in the head kidney, spleen, and hindgut. Furthermore, NLRC5 gene expression decreased during smolt stage. These data suggest that NLRC5 participates in the Atlantic salmon immune response and is regulated, at least partly, by the smoltification process, suggesting that there is a depression of immune system from parr at smolt stage. This is the first report on the NLRC5 gene in salmonid smolts. Copyright © 2016 Elsevier Ltd. All rights reserved.

betaFIT: A computer program to fit pointwise potentials to selected analytic functions

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Pashov, Asen

2017-01-01

This paper describes program betaFIT, which performs least-squares fits of sets of one-dimensional (or radial) potential function values to four different types of sophisticated analytic potential energy functional forms. These families of potential energy functions are: the Expanded Morse Oscillator (EMO) potential [J Mol Spectrosc 1999;194:197], the Morse/Long-Range (MLR) potential [Mol Phys 2007;105:663], the Double Exponential/Long-Range (DELR) potential [J Chem Phys 2003;119:7398], and the "Generalized Potential Energy Function (GPEF)" form introduced by Šurkus et al. [Chem Phys Lett 1984;105:291], which includes a wide variety of polynomial potentials, such as the Dunham [Phys Rev 1932;41:713], Simons-Parr-Finlan [J Chem Phys 1973;59:3229], and Ogilvie-Tipping [Proc R Soc A 1991;378:287] polynomials, as special cases. This code will be useful for providing the realistic sets of potential function shape parameters that are required to initiate direct fits of selected analytic potential functions to experimental data, and for providing better analytical representations of sets of ab initio results.

Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.

PubMed

Cao, Xiaofang; Rong, Chunying; Zhong, Aiguo; Lu, Tian; Liu, Shubin

2018-01-15

Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are still an unresolved problem in the literature. In this work, we propose to make use of the quantities from the information-theoretic (IT) approach in density functional reactivity theory and provide an accurate description of molecular acidity from a completely new perspective. To illustrate our point, five different categories of acidic series, singly and doubly substituted benzoic acids, singly substituted benzenesulfinic acids, benzeneseleninic acids, phenols, and alkyl carboxylic acids, have been thoroughly examined. We show that using IT quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, information gain, Onicescu information energy, and relative Rényi entropy, one is able to simultaneously predict experimental pKa values of these different categories of compounds. Because of the universality of the quantities employed in this work, which are all density dependent, our approach should be general and be applicable to other systems as well. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

The low-lying electronic excitations in long polyenes: A PPP-MRD-CI study

NASA Astrophysics Data System (ADS)

Tavan, Paul; Schulten, Klaus

1986-12-01

A correct description of the electronic excitations in polyenes demands that electron correlation is accounted for correctly. Very large expansions are necessary including many-electron configurations with at least one, two, three, and four electrons promoted from the Hartree-Fock ground state. The enormous size of such expansions had prohibited accurate computations of the spectra for polyenes with more than ten π electrons. We present a multireference double excitation configuration interaction method (MRD-CI) which allows such computations for polyenes with up to 16 π electrons. We employ a Pariser-Parr-Pople (PPP) model Hamiltonian. For short polyenes with up to ten π electrons our calculations reproduce the excitation energies resulting from full-CI calculations. We extend our calculations to study the low-lying electronic excitations of the longer polyenes, in particular, the gap between the first optically forbidden and the first optically allowed excited singlet state. The size of this gap is shown to depend strongly on the degree of bond alternation and on the dielectric shielding of the Coulomb repulsion between the π electrons.

Discovery of a Brown Dwarf Companion to Gliese 570ABC: A 2MASS T Dwarf Significantly Cooler than Gliese 229B.

PubMed

Burgasser; Kirkpatrick; Cutri; McCallon; Kopan; Gizis; Liebert; Reid; Brown; Monet; Dahn; Beichman; Skrutskie

2000-03-01

We report the discovery of a widely separated (258&farcs;3+/-0&farcs;4) T dwarf companion to the Gl 570ABC system. This new component, Gl 570D, was initially identified from the Two Micron All-Sky Survey. Its near-infrared spectrum shows the 1.6 and 2.2 µm CH4 absorption bands characteristic of T dwarfs, while its common proper motion with the Gl 570ABC system confirms companionship. Gl 570D (MJ=16.47+/-0.07) is nearly a full magnitude dimmer than the only other known T dwarf companion, Gl 229B, and estimates of L=&parl0;2.8+/-0.3&parr0;x10-6 L middle dot in circle and Teff=750+/-50 K make it significantly cooler and less luminous than any other known brown dwarf companion. Using evolutionary models by Burrows et al. and an adopted age of 2-10 Gyr, we derive a mass estimate of 50+/-20 MJup for this object.

Synthesis, molecular structure and spectroscopic investigations of novel fluorinated spiro heterocycles.

PubMed

Islam, Mohammad Shahidul; Al-Majid, Abdullah Mohammed; Barakat, Assem; Soliman, Saied M; Ghabbour, Hazem A; Quah, Ching Kheng; Fun, Hoong-Kun

2015-05-07

This paper describes an efficient and regioselective method for the synthesis of novel fluorinated spiro-heterocycles in excellent yield by cascade [5+1] double Michael addition reactions. The compounds 7,11-bis(4-fluorophenyl)-2,4-dimethyl- 2,4-diazaspiro[5.5] undecane-1,3,5,9-tetraone (3a) and 2,4-dimethyl-7,11-bis (4-(trifluoromethyl)phenyl)-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetraone (3b) were characterized by single-crystal X-ray diffraction, FT-IR and NMR techniques. The optimized geometrical parameters, infrared vibrational frequencies and NMR chemical shifts of the studied compounds have also been calculated using the density functional theory (DFT) method, using Becke-3-Lee-Yang-Parr functional and the 6-311G(d,p) basis set. There is good agreement between the experimentally determined structural parameters, vibrational frequencies and NMR chemical shifts of the studied compounds and those predicted theoretically. The calculated natural atomic charges using NBO method showed higher polarity of 3a compared to 3b.The calculated electronic spectra are also discussed based on the TD-DFT calculations.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Singer, L. M.; Findlater, M.; Doğan, Hatice; Çırak, Ç.

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.

3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies.

PubMed

Kumar, Chandraju Sadolalu Chidan; Parlak, Cemal; Tursun, Mahir; Fun, Hoong-Kun; Rhyman, Lydia; Ramasami, Ponnadurai; Alswaidan, Ibrahim A; Keşan, Gürkan; Chandraju, Siddegowda; Quah, Ching Kheng

2015-06-15

The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P21/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X=F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed. Copyright © 2015 Elsevier B.V. All rights reserved.

Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: a comparative DFT study.

PubMed

Chidan Kumar, C S; Fun, Hoong Kun; Tursun, Mahir; Ooi, Chin Wei; Chandraju, Siddegowda; Quah, Ching Kheng; Parlak, Cemal

2014-04-24

2-(4-Chlorophenyl)-2-oxoethyl 2-chlorobenzoate has been synthesized, its structural and vibrational properties have been reported using FT-IR and single-crystal X-ray diffraction (XRD) studies. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the synthesized compound (C15H10Cl2O3) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are performed with two possible conformations. The title compound crystallizes in orthorhombic space group Pbca with the unit cell dimensions a=12.312(5) Å, b=8.103(3) Å, c=27.565(11) Å, V=2750.0(19) Å(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters. Copyright © 2014 Elsevier B.V. All rights reserved.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco, E-mail: marco.bernasconi@mater.unimib.it

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtainedmore » with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.« less

Mulliken's populations and electron momentum densities of transition metal tungstates using LCAO scheme

NASA Astrophysics Data System (ADS)

Meena, B. S.; Heda, N. L.; Ahuja, B. L.

2018-05-01

We have computed the Mulliken's populations (MP) and electron momentum densities (EMDs) for TMWO4 (TM=Co, Ni, Cu and Zn) using linear combination of atomic orbitals (LCAO) scheme. The latest hybridization of Hartree-Fock (HF) and density functional theory (DFT) under the framework of LCAO approximations (so called WC1LYP and B1WC) have been employed. The theoretical EMDs have been compared with the available experimental data which show that WC1LYP scheme gives slightly better agreement with the experimental data for all the reported tungstates. Such trend shows the applicability of Lee-Yang-Parr (LYP) correlation energies within hybrid approximations in predicting the electronic properties of these compounds. Further, the MP data show the charge transfer from Co/Ni/Cu/Zn and W to O atoms. In addition, we have plotted the total EMDs at the same normalized area which show almost similar type of localization of 3d electrons (in real space) of Cu and Zn, which is lower than that of Ni and Co atoms in their tungstates environment.

Acid Vapor Weathering of Apatite and Implications for Mars

NASA Technical Reports Server (NTRS)

Hausrath, E. M.; Golden, D. C.; Morris, R. V.; Ming, D. W.

2008-01-01

Phosphorus is an essential nutrient for terrestrial life, and therefore may be important in characterizing habitability on Mars. In addition, phosphate mobility on Mars has been postulated as an indicator of early aqueous activity [1]. Rock surfaces analyzed by the Spirit Mars Exploration Rover indicate elemental concentrations consistent with the loss of a phosphate-containing mineral [2], and the highly altered Paso Robles deposit contains 5% P2O5, modeled as 8-10 % phosphate [3]. Depending on the pH of the solution, phosphate can exist as one of four charge states, which can affect its solubility, reactivity and mobility. Phosphate may therefore prove a useful and interesting tracer of alteration conditions on Mars. Acid vapor weathering has been previously studied as a potentially important process on Mars [4-6], and Paso Robles may have been formed by reaction of volcanic vapors with phosphate-bearing rock [3, 7]. Here we present preliminary results of acid vapor reactions in a Parr vessel [6] using fluorapatite, olivine and glass as single phases and in a mixture.

Self-consistent field calculations of conductance through conjugated molecules at finite bias

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-03-01

Conductance through conjugated molecules have previously been calculated for a large number of systems using the Landauer formula but only a few calculations have included charging effects. In this study we present calculations in the mean field approximation of the conductance of metal-molecule-metal systems using two different kinds of molecules for a large number of configurations and applied biases. The molecules are described in the Pariser-Parr Pople model. Current-voltage (I-V) characteristics and charge distribution of the molecule connected by one dimensional leads to reservoirs is solved within the Hartree-Fock approximation. Charging of the molecule occurs when the chemical potential of the reservoirs approach the resonant tunneling levels. The ensuing potential difference, due to the charging, shifts the tunneling peaks which affects the I-V curves considerably. Asymmetrical interaction with the metal leads, e.g. molecule on a metal surface contacted with an STM-tip, also give asymmetrical I-V curves where the potential of the molecule is shown to more closely follow the potential of the surface. Negative differential conductance is discussed in systems consisting of two weakly coupled molecules.

Effect of commercially available egg cures on the survival of juvenile salmonids

USGS Publications Warehouse

Clements, S.; Chitwood, R.; Schreck, C.B.

2011-01-01

There is some concern that incidental consumption of eggs cured with commercially available cures for the purpose of sport fishing causes mortality in juvenile salmon. We evaluated this by feeding juvenile spring Chinook (Oncorhynchus tshawytscha) and steelhead (O. mykiss) with eggs cured with one of five commercially available cures. We observed significant levels of mortality in both pre-smolts and smolts. Depending on the experiment, 2, 3, or 4 of the cures were associated with mortality. Mortality tended to be higher in the smolts than in the parr, but there was no clear species effect. The majority of mortality occurred within the first 10 d of feeding. Removal of sodium sulfite from the cure significantly reduced the level of mortality. Soaking the eggs prior to feeding did not reduce mortality. We observed a clear relationship between the amount of cured egg consumed each day and the survival time. We conclude that consumption of eggs cured with sodium sulfite has the potential to cause mortality in juvenile steelhead and Chinook salmon in the wild.

A conceptual DFT study of the molecular properties of glycating carbonyl compounds.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2017-01-01

Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a [Formula: see text]SCF protocol. The validity of the KID (Koopmans' in DFT) procedure has been checked by comparing the reactivity descriptors obtained from the values of the HOMO and LUMO with those calculated through vertical energy values. The reactivity sites have been determined by means of the calculation of the Fukui function indices, the condensed dual descriptor [Formula: see text] and the electrophilic and nucleophilic Parr functions. The glycating power of the studied compounds have been compared with the same property for simple carbohydrates.Graphical abstractSeveral glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties, the chemical reactivity descriptors and the validity of the KID (Koopmans' in DFT) procedure.

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-03-02

This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor Δ f ( r ) . The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.

The effect of nonylphenol on gene expression in Atlantic salmon smolts.

PubMed

Robertson, Laura S; McCormick, Stephen D

2012-10-15

The parr-smolt transformation in Atlantic salmon (Salmo salar) is a complex developmental process that culminates in the ability to migrate to and live in seawater. Exposure to environmental contaminants like nonylphenol can disrupt smolt development and may be a contributing factor in salmon population declines. We used GRASP 16K cDNA microarrays to investigate the effects of nonylphenol on gene expression in Atlantic salmon smolts. Nonylphenol exposure reduced gill Na(+)/K(+)-ATPase activity and plasma cortisol and triiodothyronine levels. Transcriptional responses were examined in gill, liver, olfactory rosettes, hypothalamus, and pituitary. Expression of 124 features was significantly altered in the liver of fish exposed to nonylphenol; little to no transcriptional effects were observed in other tissues. mRNA abundance of genes involved in protein biosynthesis, folding, modification, transport and catabolism; nucleosome assembly, cell cycle, cell differentiation, microtubule-based movement, electron transport, and response to stress increased in nonylphenol-treated fish. This study expands our understanding of the effect of nonylphenol on smolting and provides potential targets for development of biomarkers. Published by Elsevier B.V.

The torsional energy profile of 1,2-diphenylethane: an ab initio study

NASA Astrophysics Data System (ADS)

Ivanov, Petko M.

1997-08-01

Ab initio molecular orbital calculations were carried out for the antiperiplanar (ap), the synclinal (sc), phenyl/phenyl eclipsed (syn barrier), and phenyl/H eclipsed (ap/sc barrier) conformations of 1,2-diphenylethane, and the energy ordering of conformations thus obtained was compared with the torsional energy profile estimated with the MM2 and MM3 molecular mechanics force fields. The basis set effect on the results was studied at the restricted Hartree-Fock (RHF) self-consistent field (SCF) level of theory, and the electron correlation energies were corrected by the second-order (MP2) Møller-Plesset perturbation treatment using the 6-31G * basis set. The performance of a DFT model (Becke-style three-parameter hybrid method using the correlation functional of Lee, Yang and Parr, B3LYP) was also tested to assess relative energies of the conformations using two basis sets, 6-31G * and 6-311G **. The RHF and B3LYP results are qualitatively the same, while the MP2 calculations produced significant differences in the geometries and reversed the order of preference for the antiperiplanar and the synclinal conformations.

Theoretical study on the spectroscopic properties of CO3(*-).nH2O clusters: extrapolation to bulk.

PubMed

Pathak, Arup K; Mukherjee, Tulsi; Maity, Dilip K

2008-10-24

Vertical detachment energies (VDE) and UV/Vis absorption spectra of hydrated carbonate radical anion clusters, CO(3)(*-).nH(2)O (n=1-8), are determined by means of ab initio electronic structure theory. The VDE values of the hydrated clusters are calculated with second-order Moller-Plesset perturbation (MP2) and coupled cluster theory using the 6-311++G(d,p) set of basis functions. The bulk VDE value of an aqueous carbonate radical anion solution is predicted to be 10.6 eV from the calculated weighted average VDE values of the CO(3)(*-).nH(2)O clusters. UV/Vis absorption spectra of the hydrated clusters are calculated by means of time-dependent density functional theory using the Becke three-parameter nonlocal exchange and the Lee-Yang-Parr nonlocal correlation functional (B3LYP). The simulated UV/Vis spectrum of the CO(3)(*-).8H(2)O cluster is in excellent agreement with the reported experimental spectrum for CO(3)(*-) (aq), obtained based on pulse radiolysis experiments.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

NASA Astrophysics Data System (ADS)

Xu, Xin; Zhang, Qingsong; Muller, Richard P.; Goddard, William A.

2005-01-01

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with Re and De within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions.

Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x =0,1/4,1)

NASA Astrophysics Data System (ADS)

Korotana, R.; Mallia, G.; Gercsi, Z.; Liborio, L.; Harrison, N. M.

2014-05-01

Hybrid-exchange density functional theory calculations are carried out to determine the effects of A-site doping on the electronic and magnetic properties of the manganite series La1-xCaxMnO3. This study focuses on the ground state of an ordered Ca occupancy in a periodic structure. It is shown that the hybrid-exchange functional, Becke three-parameter Lee-Yang-Parr (B3LYP), provides an accurate and consistent description of the electronic structure for LaMnO3, CaMnO3, and La0.75Ca0.25MnO3. We have quantified the relevant structural, magnetic, and electronic energy contributions to the stability of the doped compound. An insight into the exchange coupling mechanism for the low hole density region of the phase diagram, where a polaron (anti-Jahn-Teller) forms, is also provided. This study completes a microscopic description of the lightly doped insulator with an antiferromagnetic-to-ferromagnetic and metal-to-insulator transition.

Theoretical study of β- and γ-cyclodextrin complexes with ferrocene-containing azoles

NASA Astrophysics Data System (ADS)

Kiselev, S. S.; Snegur, L. V.; Simenel, A. A.; Davankov, V. A.; Il'in, M. M.; Borisov, Yu. A.

2017-12-01

The interaction between cyclodextrins (β- and γ-CD) and ferrocenyl azoles (i.e., pyrazole ferrocenes (I, III-V) and benzimidazole ferrocenes (VI, VII)), along with 1-ferrocenylethanol (II), each in the form of (R)- and (S)-enantiomers, in forming inclusion complexes is studied for the first time using detailed quantum chemical calculations. Compounds are calculated in terms of the density functional theory (DFT), using the Becke-Lee-Yang-Parr (B3LYP) approach in the 6-31G* basis sets. For the considered CD complexes with enantiomers of I-VII, structures in which a guest partially enters a host cavity from the side of the heterocyclic substituent (pyrazole or benzimidazole) are found to be energetically advantageous. It is shown that for successful resolution of (R,S)-enantiomers on chiral phases containing cyclodextrins, we must consider the interaction between outer hydroxyl groups on the CD cone's surface, in addition to the correspondence of geometric dimensions. The calculated data correlate well with the data from the chromatographic separation of guest enantiomers on cyclodextrin sorbents.

Sulphur isotopic compositions of deep-sea hydrothermal vent animals

NASA Technical Reports Server (NTRS)

Fry, B.; Gest, H.; Hayes, J. M.

1983-01-01

The S-34/S-32 ratios of tissues from vestimentiferan worms, brachyuran crabs, and giant clams living around deep hydrothermal vents are reported. Clean tissues were dried, ground, suspended in 0.1 M LiCl, shaken twice at 37 C to remove seawater sulfates, dried at 60 C, combusted in O2 in a Parr bomb. Sulfur was recovered as BaSO4, and the isotopic abundances in SO2 generated by thermal decomposition of 5-30-mg samples were determined using an isotope-ratio mass spectrometer. The results are expressed as delta S-34 and compared with values measured in seawater sulfates and in normal marine fauna. The values ranged from -4.7 to 4.7 per thousand, comparable to vent sulfide minerals (1.3-4.1 per thousand) and distinct from seawater sulfates (20.1 per thousand) and normal marine fauna (about 13-20 per thousand). These results indicate that vent sulfur rather than seawater sulfur is utilized by these animals, a process probably mediated by chemoautotrophic bacteria which can use inorganic sulfur compounds as energy sources.

The melting temperature of liquid water with the effective fragment potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brorsen, Kurt R.; Willow, Soohaeng Y.; Xantheas, Sotiris S.

2015-09-17

Direct simulation of the solid-liquid water interface with the effective fragment potential (EFP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (Tm) of ice-Ih. Initial configurations and velocities, taken from equilibrated constant pressure and temperature (NPT) simulations at T = 300 K, 350 K and 400 K, respectively, yielded corresponding Tm values of 378±16 K, 382±14 K and 384±15 K. These estimates are consistently higher than experiment, albeit to the same degree with previously reported estimates using density functional theory (DFT)-based Born-Oppenheimer simulations with the Becke-Lee-Yang-Parr functional plus dispersion corrections (BLYP-D). KRB wasmore » supported by a Computational Science Graduate Fellowship from the Department of Energy. MSG was supported by a U.S. National Science Foundation Software Infrastructure (SI2) grant (ACI – 1047772). SSX acknowledges support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.« less

Recovery of young brown trout (Salmo trutta) in acidified streams: What are the critical values for acid-neutralizing capacity?

NASA Astrophysics Data System (ADS)

Hesthagen, T.; Fiske, P.; Saksgård, R.

2016-12-01

The recovery of young allopatric brown trout (Salmo trutta) grouped into YoY (age 0+) and older parr (age ≥1+) fish, was studied in acid-sensitive streams in a Norwegian watershed during a 24-year-period (1987-2010). Their abundance was assessed by electrofishing. Most sites typically had 5.0-5.5 in pH, 0.4-0.7 mg L-1 Ca, 10-20 μg L-1 inorganic toxic aluminum (Ali) and acid-neutralizing capacity adjusted for organic acids (ANCOAA) of - 15 to +25 μeq L-1. Densities of both YoY and older parr increased significantly during the study period. Water quality also improved in recent years with respect to pH (5.8-6.0), Ali (5-15 μg L-1) and ANCOAA (10-20 μeq L-1). However, some negative trends in both fish density and water chemistry were found during both the first (1987-1993) and last years (2004-2008) of the study. Initially, YoY densities remained at about 16-20 specimens 100 m-2 (1987-1990), declined to 10-15 specimens 100 m-2 in the early/mid 1990s, and rosed to 30-50 specimens 100 m-2 in recent years (1997-2010). Their densities correlated significantly with ANCOAA, and at least three stages in the recovery process were recognised: (i) Low density with 10-20 specimens 100 m-2 at -18 to -5 μeq L-1, (ii) medium and unstable density with 20-30 specimens 100 m-2 at -5 to 10 μeq L-1, and (iii) increasing density to 40-50 specimens 100 m-2 at 10-25 μeq L-1. The decline in brown trout density in the early-mid 1990s coincided with high sea salt depositions, which caused increased acidification. Component 1 in a PCA explained 51% of the variation in fish densities, including conductivity, Mg, Ca, Na, alkalinity and TOC. Component 2 explained an additional 31% of the variation, including pH, Ali and ANCOAA. Multiple regression analysis coefficients showed that the two components explained 41% of the variance in total fish density. Young brown trout suffered a high mortality during the initial phase of the study in spite of relative low levels of Ali. This is probabaly because the study streams have very diluted water. The densities of young brown trout have levelled off in recent years, indicating a development towards reaching carrying capacity and hence full recovery. However, still some annual fluctuations in density are recorded, which may be related to an unstable water chemistry.

Research, monitoring, and evaluation of emerging issues and measures to recover the Snake River Fall Chinook Salmon ESU, 1/1/2016 - 12/31/2016

USGS Publications Warehouse

Connor, William P.; Mullins, Frank L.; Tiffan, Kenneth F.; Plumb, John M.; Perry, Russell W.; Erhardt, John M.; Hemingway, Rulon J.; Bickford, Brad; Rhodes, Tobyn N.

2017-01-01

The portion of the Snake River fall Chinook Salmon Oncorhynchus tshawytscha ESU that spawns upstream of Lower Granite Dam transitioned from low to high abundance during 1992–2016 in association with U.S. Endangered Species Act recovery efforts and other federally mandated actions. This annual report focuses on (1) numeric and habitat use responses by natural- and hatchery-origin spawners, (2) phenotypic and numeric responses by natural-origin juveniles, and (3) predator responses in the Snake River upper and lower reaches as abundance of adult and juvenile fall Chinook Salmon increased. Spawners have located and used most of the available spawning habitat and that habitat is gradually approaching redd capacity. Timing of spawning and fry emergence has been relatively stable; whereas the timing of parr dispersal from riverine rearing habitat into Lower Granite Reservoir has become earlier as apparent abundance of juveniles has increased. Growth rate (g/d) and dispersal size of parr also declined as apparent abundance of juveniles increased. Passage timing of smolts from the two Snake River reaches has become earlier and downstream movement rate faster as estimated abundance of fall Chinook Salmon smolts in Lower Granite Reservoir has increased. In 2016, we described estimated the consumption rate and loss of subyearlings by Smallmouth Bass before, during, and after four hatchery releases. Before releases, Smallmouth Bass consumption rates of subyearling was low (0–0.36 fish/bass/d), but the day after the releases consumption rates reached as high as 1.6 fish/bass/d. Bass consumption in the upper portion of Hells Canyon was high for about 1–2 d before returning to pre-release levels, but in the lower river consumption rates were reduced but took longer to return to pre-release levels. We estimated that most of the subyearlings consumed by bass were of hatchery origin. Smallmouth Bass predation on subyearlings is intense following a hatchery release, but the predation pressure is relatively short-lived as subyearlings quickly disperse downstream. This information will allow us to better estimate subyearling loss to predation from our past efforts at time intervals less than 2 weeks. These findings coupled with stock-recruitment analyses presented in this report provide evidence for density-dependence in the Snake River reaches and in Lower Granite Reservoir that was influenced by the expansion of the recovery program. The long-term goal is to use the information covered here in a comprehensive modeling effort to conduct action effectiveness and uncertainty research and to inform Fish Population, Hydrosystem, Harvest, Hatchery, and Predation and Invasive Species Management RM&E.

Evidence of Olfactory Imprinting at an Early Life Stage in Pink Salmon (Oncorhynchus gorbuscha)

PubMed Central

Bett, Nolan N.; Hinch, Scott G.; Dittman, Andrew H.; Yun, Sang-Seon

2016-01-01

Pacific salmon (Oncorhynchus spp.) navigate towards spawning grounds using olfactory cues they imprinted on as juveniles. The timing at which imprinting occurs has been studied extensively, and there is strong evidence that salmon imprint on their natal water during the parr-smolt transformation (PST). Researchers have noted, however, that the life histories of some species of Pacific salmon could necessitate imprinting prior to the PST. Juvenile pink salmon (O. gorbuscha) spend less time in fresh water than any other species of Pacific salmon, and presumably must imprint on their natal water at a very young age. The time at which imprinting occurs in this species, however, has not been experimentally tested. We exposed juvenile pink salmon as alevins to phenethyl alcohol (PEA) or control water, reared these fish to adulthood, and then tested their behavioural responses to PEA to determine whether the fish successfully imprinted. We found that pink salmon exposed to PEA as alevins were attracted to the chemical as adults, suggesting that imprinting can occur during this stage. Our finding provides some of the first evidence to support the long-standing belief that imprinting can occur in pink salmon prior to the PST. PMID:27827382

Evidence of Olfactory Imprinting at an Early Life Stage in Pink Salmon (Oncorhynchus gorbuscha).

PubMed

Bett, Nolan N; Hinch, Scott G; Dittman, Andrew H; Yun, Sang-Seon

2016-11-09

Pacific salmon (Oncorhynchus spp.) navigate towards spawning grounds using olfactory cues they imprinted on as juveniles. The timing at which imprinting occurs has been studied extensively, and there is strong evidence that salmon imprint on their natal water during the parr-smolt transformation (PST). Researchers have noted, however, that the life histories of some species of Pacific salmon could necessitate imprinting prior to the PST. Juvenile pink salmon (O. gorbuscha) spend less time in fresh water than any other species of Pacific salmon, and presumably must imprint on their natal water at a very young age. The time at which imprinting occurs in this species, however, has not been experimentally tested. We exposed juvenile pink salmon as alevins to phenethyl alcohol (PEA) or control water, reared these fish to adulthood, and then tested their behavioural responses to PEA to determine whether the fish successfully imprinted. We found that pink salmon exposed to PEA as alevins were attracted to the chemical as adults, suggesting that imprinting can occur during this stage. Our finding provides some of the first evidence to support the long-standing belief that imprinting can occur in pink salmon prior to the PST.

An issue of blood: the healing of the woman with the haemorrhage (Mark 5.24B-34; Luke 8.42B-48; Matthew 9.19-22) in early medieval visual culture.

PubMed

Baert, Barbara; Kusters, Liesbet; Sidgwick, Emma

2012-09-01

The textual and visual tradition of the story of the woman with the haemorrhage (Mark 5.24b-34parr), the so-called Haemorrhoissa, is related in a specific way to Christ's healing miracles but also to conceptions of female menstrual blood. We notice that with regard to the specific 'issue of blood' of the Haemorrhoissa, there is a visual lacuna in the specific iconography that developed around the story from early Christian times: in the transposition from text to image, there is no immediate depiction of her bleeding. However, the early medieval reception of the story also became an important catalyst for uterine taboos, menstruation and tits relation to magical healing, understood as a system of health practices. In this context, the dissemination of the motif in everyday material culture clearly points to a deep-rooted connection to uterine and menstrual issues. The paper considers both expressions and their-anthropologically framed-relation to this female 'issue of blood', which the Haemorrhoissa came to embody and epitomise literally, as well as figuratively.

Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one.

PubMed

Chidan Kumar, Chandraju Sadolalu; Fun, Hoong Kun; Parlak, Cemal; Rhyman, Lydia; Ramasami, Ponnadurai; Tursun, Mahir; Chandraju, Siddegowda; Quah, Ching Kheng

2014-11-11

A novel (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one [C17H11ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometrical parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of the density functional theory method, employing, the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the monoclinic space group P2₁/c with the unit cell parameters a=5.7827(8)Å, b=14.590(2)Å, c=16.138(2)Å and β=89.987 (°). The CC bond of the central enone group adopts an E configuration. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. Copyright © 2014 Elsevier B.V. All rights reserved.

Structures of actin-like ParM filaments show architecture of plasmid-segregating spindles.

PubMed

Bharat, Tanmay A M; Murshudov, Garib N; Sachse, Carsten; Löwe, Jan

2015-07-02

Active segregation of Escherichia coli low-copy-number plasmid R1 involves formation of a bipolar spindle made of left-handed double-helical actin-like ParM filaments. ParR links the filaments with centromeric parC plasmid DNA, while facilitating the addition of subunits to ParM filaments. Growing ParMRC spindles push sister plasmids to the cell poles. Here, using modern electron cryomicroscopy methods, we investigate the structures and arrangements of ParM filaments in vitro and in cells, revealing at near-atomic resolution how subunits and filaments come together to produce the simplest known mitotic machinery. To understand the mechanism of dynamic instability, we determine structures of ParM filaments in different nucleotide states. The structure of filaments bound to the ATP analogue AMPPNP is determined at 4.3 Å resolution and refined. The ParM filament structure shows strong longitudinal interfaces and weaker lateral interactions. Also using electron cryomicroscopy, we reconstruct ParM doublets forming antiparallel spindles. Finally, with whole-cell electron cryotomography, we show that doublets are abundant in bacterial cells containing low-copy-number plasmids with the ParMRC locus, leading to an asynchronous model of R1 plasmid segregation.

Early contributions to theoretical chemistry: Inga Fischer-Hjalmars, a founder of the Swedish school

NASA Astrophysics Data System (ADS)

Johansson, Adam Johannes

2017-09-01

Inga Fischer-Hjalmars was one of the pioneers in the creation of the Swedish school of theoretical chemistry. She started her scientific endeavours in pharmacy and biochemistry, but soon sought a deeper understanding of molecules and chemistry. With a genuine experimental background and quantum chemical skills learned from Charles Coulson in the late 1940s, Inga was well prepared to continue her research and to contribute to the establishment of theoretical chemistry as it was later defined by Coulson; the use of quantum mechanics to explain experimental phenomena in all branches of chemistry. During the 1950s and 1960s Inga made important contributions to our understanding of chemical bonding and reactivity. For example, she made key insights into the dissociation of molecular hydrogen, the influence of heteroatoms on dipole moments in organic compounds, the electronic configuration of ozone and on the validity of different approximations in molecular theory. Inga Fischer-Hjalmars and her students developed extensions of the Pariser-Parr-Pople method and during the latter part of her career, she returned to the biomolecules that once had brought her into science, now applying quantum chemical methods to understand bonding and spectral properties of these molecules at greater depth.

On the Time Evolution of Gamma-Ray Burst Pulses: A Self-Consistent Description.

PubMed

Ryde; Svensson

2000-01-20

For the first time, the consequences of combining two well-established empirical relations that describe different aspects of the spectral evolution of observed gamma-ray burst (GRB) pulses are explored. These empirical relations are (1) the hardness-intensity correlation and (2) the hardness-photon fluence correlation. From these we find a self-consistent, quantitative, and compact description for the temporal evolution of pulse decay phases within a GRB light curve. In particular, we show that in the case in which the two empirical relations are both valid, the instantaneous photon flux (intensity) must behave as 1&solm0;&parl0;1+t&solm0;tau&parr0;, where tau is a time constant that can be expressed in terms of the parameters of the two empirical relations. The time evolution is fully defined by two initial constants and two parameters. We study a complete sample of 83 bright GRB pulses observed by the Compton Gamma-Ray Observatory and identify a major subgroup of GRB pulses ( approximately 45%) which satisfy the spectral-temporal behavior described above. In particular, the decay phase follows a reciprocal law in time. It is unclear what physics causes such a decay phase.

Grande Ronde Basin Chinook Salmon Captive Brood and Conventional Supplementation Programs, 2002 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carmichael, Richard W.

2003-07-01

Endangered Species Permit Number 1011 (formerly Permit No. 973) authorizes ODFW to take listed spring chinook salmon juveniles from Catherine Creek (CC), Lostine River (LR) and Grande Ronde River (GR) for research and enhancement purposes. Modification 2 of this permit authorizes ODFW to take adults for spawning and the production and release of smolts for the Captive and Conventional broodstock programs. This report satisfies the requirement that an annual report be submitted. Herein we report on activities conducted and provide cursory data analyses for the Grande Ronde spring chinook salmon Captive and Conventional broodstock projects from 1 January-31 December 2002.more » The Grande Ronde Basin Spring Chinook Salmon Captive Broodstock Project is designed to rapidly increase numbers of salmon in stocks that are in imminent danger of extirpation. Parr are captured in Catherine Creek, upper Grande Ronde River and Lostine River and reared to adulthood in captivity. Upon maturation, they are spawned (within stocks) and their progeny reared to smoltification before being released into the natal stream of their parents. This program is co-managed by ODFW, National Marine Fisheries Service, the Nez Perce Tribe and Confederated Tribes of the Umatilla Indian Reservation.« less

Gill Na+-K+-2Cl- cotransporter abundance and location in Atlantic salmon: Effects of seawater and smolting

USGS Publications Warehouse

Pelis, Ryan M.; Zydlewski, Joseph D.; McCormick, Stephen D.

2001-01-01

Na+-K+-2Cl−cotransporter abundance and location was examined in the gills of Atlantic salmon (Salmo salar) during seawater acclimation and smolting. Western blots revealed three bands centered at 285, 160, and 120 kDa. The Na+-K+-2Cl−cotransporter was colocalized with Na+-K+-ATPase to chloride cells on both the primary filament and secondary lamellae. Parr acclimated to 30 parts per thousand seawater had increased gill Na+-K+-2Cl− cotransporter abundance, large and numerous Na+-K+-2Cl− cotransporter immunoreactive chloride cells on the primary filament, and reduced numbers on the secondary lamellae. Gill Na+-K+-2Cl− cotransporter levels were low in presmolts (February) and increased 3.3-fold in smolts (May), coincident with elevated seawater tolerance. Cotransporter levels decreased below presmolt values in postsmolts in freshwater (June). The size and number of immunoreactive chloride cells on the primary filament increased threefold during smolting and decreased in postsmolts. Gill Na+-K+-ATPase activity and Na+-K+-2Cl− cotransporter abundance increased in parallel during both seawater acclimation and smolting. These data indicate a direct role of the Na+-K+-2Cl− cotransporter in salt secretion by gill chloride cells of teleost fish.

Wind River watershed restoration, annual report November 2009 to October 2010.

USGS Publications Warehouse

Connolly, P.J.; Jezorek, I.G.

2011-01-01

This report summarizes work completed by U.S. Geological Survey’s Columbia River Research Laboratory (USGS-CRRL) in the Wind River subbasin during the period November 2009 through October 2010 under Bonneville Power Administration (BPA) contract 46102. Long term research in the Wind River has focused on assessments of steelhead/rainbow trout Oncorhynchus mykiss populations, interactions with introduced populations of spring Chinook salmon O. tshawytscha and brook trout Salvelinus fontinalis, and influences of habitat variables and habitat restoration on fish productivity. During the period covered by this report, we collected water temperature data to characterize variation within and among tributaries and mainstem sections in the Trout Creek watershed, and assisted Washington Department of Fish and Wildlife (WDFW) with smolt trapping and tagging of smolt and parr steelhead with passive integrated transponder (PIT) tags. We also continued to maintain and test efficacy of a passive integrated transponder tag interrogation system (PTIS) in Trout Creek for assessing the adult steelhead runsize. A statement of work (SOW) was submitted to BPA in October 2009 that outlined work to be performed by USGS-CRRL. The SOW was organized by work elements, with each describing a research task. This report summarizes the progress completed under each work element.

Influence of bacterial kidney disease on smoltification in salmonids: Is it a case of double jeopardy?

USGS Publications Warehouse

Mesa, M.G.; Maule, A.G.; Poe, T.P.; Schreck, C.B.

1999-01-01

We investigated the effects of a chronic, progressive infection with Renibacterium salmoninarum (Rs), the causative agent of bacterial kidney disease (BKD), on selected aspects of smoltification in yearling juvenile spring chinook salmon (Oncorhynchus tshawytscha). After experimentally infecting fish with Rs using an immersion challenge, we sampled them every two weeks to monitor changes in gill Na+, K+-ATPase (ATPase), cortisol, infection level, mortality, growth, and other stress-related physiological factors during the normal time of parr-smolt transformation in fresh water (i.e., from winter to spring). A progressively worsening infection with Rs did not alter the normal changes in gill ATPase and condition factor associated with smoltification in juvenile chinook salmon. The infection did, however, lead to elevated levels of plasma cortisol and lactate and depressed levels of plasma glucose, indicating that the disease is stressful during the later stages. A dramatic proliferation of BKD was associated with maximal responses of indicators of smoltification, suggesting that the process of smoltification itself can trigger outbreaks of disease. Our results suggest mechanisms that probably influence the reported inability of Rs-infected fish to successfully adapt to sea water.

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

NASA Astrophysics Data System (ADS)

Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

2016-12-01

In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.

Properties of the low-lying electronic states of phenanthrene: Exact PPP results

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakrabarti, A.; Ramasesha, S.

1996-10-05

The authors report properties of the exact low-lying states of phenanthrene, its anion and dianion within the Pariser-Parr-Pople (PPP) model. The experimentally known singlet states of the neutral molecule are well reproduced by the model. The intensities for one and two photon absorption to various single states are also in good agreement with experiment. From the bond orders of these states, the authors predict the equilibrium geometries. The relaxation energies of these states, computed from charge-charge correlations and bond orders, are presented. The authors also present results of ring current calculations in the singlet ground state of phenanthrene. The authorsmore » have also reported energies, spin densities, bond orders, and relaxation energies of several triplet states and compared then with experiments as well as with other calculations, where available. The fine structure constants D and E, computed in the lowest triplet state, compare well with those obtained from experiments. These properties are also presented for the anions and the dianions. The PPP model in these cases predicts a low-energy (< 1 eV) dipole excitation. 31 refs., 4 figs., 9 tabs.« less

237Np analytical method using 239Np tracers and application to a contaminated nuclear disposal facility

DOE PAGES

Snow, Mathew S.; Morrison, Samuel S.; Clark, Sue B.; ...

2017-03-21

In this study, environmental 237Np analyses are challenged by low 237Np concentrations and lack of an available yield tracer; we report a rapid, inexpensive 237Np analytical approach employing the short lived 239Np (t1/2 = 2.3 days) as a chemical yield tracer followed by 237Np quantification using inductively coupled plasma-mass spectrometry. 239Np tracer is obtained via separation from a 243Am stock solution and standardized using gamma spectrometry immediately prior to sample processing. Rapid digestions using a commercial, 900 W "Walmart" microwave and Parr microwave vessels result in 99.8 ± 0.1% digestion yields, while chromatographic separations enable Np/U separation factors on themore » order of 10 6 and total Np yields of 95 ± 4% (2σ). Application of this method to legacy soil samples surrounding a radioactive disposal facility (the Subsurface Disposal Area at Idaho National Laboratory) reveal the presence of low level 237Np contamination within 600 m of this site, with maximum 237Np concentrations on the order of 10 3 times greater than nuclear weapons testing fallout levels.« less

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate.

PubMed

Sert, Yusuf; Singer, L M; Findlater, M; Doğan, Hatice; Çırak, Ç

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm(-1)) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Puttaraju, K. B.; Keskinoğlu, Sema; Shivashankar, K.; Ucun, Fatih

2015-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bacteriostatic and anti-tumor molecule namely, 4-bromomethyl-6-tert-butyl-2H-chromen-2-one have been investigated. The experimental FT-IR (4000-400 cm-1) and Raman spectra (4000-100 cm-1) of the compound in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

2008-01-01

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

237 Np analytical method using 239 Np tracers and application to a contaminated nuclear disposal facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snow, Mathew S.; Morrison, Samuel S.; Clark, Sue B.

2017-06-01

Environmental 237Np analyses are challenged by low 237Np concentrations and lack of an available yield tracer; we report a rapid, inexpensive 237Np analytical approach employing the short lived 239Np (t1/2 = 2.3 days) as a chemical yield tracer followed by 237Np quantification using inductively coupled plasma-mass spectrometry. 239Np tracer is obtained via separation from a 243Am stock solution and standardized using gamma spectrometry immediately prior to sample processing. Rapid digestions using a commercial, 900 watt “Walmart” microwave and Parr microwave vessels result in 99.8 ± 0.1% digestion yields, while chromatographic separations enable Np/U separation factors on the order of 106more » and total Np yields of 95 ± 4% (2σ). Application of this method to legacy soil samples surrounding a radioactive disposal facility (the Subsurface Disposal Area at Idaho National Laboratory) reveal the presence of low level 237Np contamination within 600 meters of this site, with maximum 237Np concentrations on the order of 103 times greater than nuclear weapons testing fallout levels.« less

237Np analytical method using 239Np tracers and application to a contaminated nuclear disposal facility.

PubMed

Snow, Mathew S; Morrison, Samuel S; Clark, Sue B; Olson, John E; Watrous, Matthew G

2017-06-01

Environmental 237 Np analyses are challenged by low 237 Np concentrations and lack of an available yield tracer; we report a rapid, inexpensive 237 Np analytical approach employing the short lived 239 Np (t 1/2  = 2.3 days) as a chemical yield tracer followed by 237 Np quantification using inductively coupled plasma-mass spectrometry. 239 Np tracer is obtained via separation from a 243 Am stock solution and standardized using gamma spectrometry immediately prior to sample processing. Rapid digestions using a commercial, 900 W "Walmart" microwave and Parr microwave vessels result in 99.8 ± 0.1% digestion yields, while chromatographic separations enable Np/U separation factors on the order of 10 6 and total Np yields of 95 ± 4% (2σ). Application of this method to legacy soil samples surrounding a radioactive disposal facility (the Subsurface Disposal Area at Idaho National Laboratory) reveal the presence of low level 237 Np contamination within 600 m of this site, with maximum 237 Np concentrations on the order of 10 3 times greater than nuclear weapons testing fallout levels. Copyright © 2017 Elsevier Ltd. All rights reserved.

Reexamine structures and relative stability of medium-sized silicon clusters: Low-lying endohedral fullerene-like clusters Si 30-Si 38

NASA Astrophysics Data System (ADS)

Yoo, Soohaeng; Shao, Nan; Zeng, X. C.

2009-10-01

We report improved results of lowest-lying silicon clusters Si 30-Si 38. A large population of low-energy clusters are collected from previous searches by several research groups and the binding energies of these clusters are computed using density-functional theory (DFT) methods. Best candidates (isomers with high binding energies) are identified from the screening calculations. Additional constrained search is then performed for the best candidates using the basin-hopping method combined with DFT geometry optimization. The obtained low-lying clusters are classified according to binding energies computed using either the Perdew-Burke-Ernzerhof (PBE) functional or the Becke exchange and Lee-Yang-Parr correlation (BLYP) functional. We propose to rank low-lying clusters according to the mean PBE/BLYP binding energies in view that the PBE functional tends to give greater binding energies for more compact clusters whereas the BLYP functional tends to give greater binding energies for less compact clusters or clusters composed of small-sized magic-number clusters. Except for Si 30, the new search confirms again that medium-size silicon clusters Si 31-Si 38 constructed with proper fullerene cage motifs are most promising to be the lowest-energy structures.

A new microwave acid digestion bomb method for the determination of total fluorine.

PubMed

Grobler, S R; Louw, A J

1998-01-01

A new microwave acid digestion method for total fluorine analysis was compared to the reliable reverse-extraction technique. The commercially available Parr bombs which are compatible with microwave heating were modified for this purpose. The Mann-Whitney statistical test did not show any significant differences (p > 0.05) in the determinations of total fluorine in various samples between the two above-mentioned methods. The microwave method also gave high fluorine recoveries (> 97%) when fluoride was added to different samples. The great advantage of the microwave acid digestion bomb method is that the digestion under pressure is so aggressive that only a few minutes is needed for complete digestion (also of covalently bonded fluorine), which reduces the time for fluorine analysis dramatically, while no loss of fluorine or contamination from extraneous sources could take place during the ashing procedure. The digestion solution was made up of 300 microliter of concentrated nitric acid plus 537 microliter of water. After digestion 675 microliter of approximately 8.5 M sodium hydroxide plus 643 microliter of citrate/TISAB buffer was added resulting in an alkaline solution (pH approximately 12) which was finally adjusted to a pH of approximately 5.3 for fluoride determination.

Analysis of Accidents at the Pakistan Research Reactor-1 Using Proposed Mixed-Fuel (HEU and LEU) Core

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bokhari, Ishtiaq H.

2004-12-15

The Pakistan Research Reactor-1 (PARR-1) was converted from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel in 1991. The reactor is running successfully, with an upgraded power level of 10 MW. To save money on the purchase of costly fresh LEU fuel elements, the use of less burnt HEU spent fuel elements along with the present LEU fuel elements is being considered. The proposal calls for the HEU fuel elements to be placed near the thermal column to gain the required excess reactivity. In the present study the safety analysis of a proposed mixed-fuel core has been carried outmore » at a calculated steady-state power level of 9.8 MW. Standard computer codes and correlations were employed to compute various parameters. Initiating events in reactivity-induced accidents involve various modes of reactivity insertion, namely, start-up accident, accidental drop of a fuel element on the core, flooding of a beam tube with water, and removal of an in-pile experiment during reactor operation. For each of these transients, time histories of reactor power, energy released, temperature, and reactivity were determined.« less

A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions.

PubMed

Martínez-Cifuentes, Maximiliano; Weiss-López, Boris; Araya-Maturana, Ramiro

2016-12-02

In this work, a computational study of a series of N -substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N -substituents include methyl and benzyl groups, while substituents on the aromatic rings cover electron-donor and electron-acceptor groups. Substitutions at the nitrogen atom do not significantly affect the geometry and frontier molecular orbitals (FMO) energies of these molecules. On the other hand, substituents on the aromatic rings modify the distribution of FMO. In addition, they influence the capability of these molecules to attach an additional electron, which was studied through adiabatic (AEA) and vertical electron affinities (VEA), as well as vertical detachment energy (VDE). To study electrophilic properties of these structures, local reactivity indices, such as Fukui ( f ⁺) and Parr ( P ⁺) functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of α,β-unsaturated ketones towards nucleophilic attack. This study has potential implications for the design of curcumin analogues based on a 4-piperidone core with desired reactivity.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.

PubMed

Xu, Xin; Zhang, Qingsong; Muller, Richard P; Goddard, William A

2005-01-01

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with R(e) and D(e) within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions. (c) 2005 American Institute of Physics.

Triphenylamine based organic dyes for dye sensitized solar cells: A theoretical approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohankumar, V.; Pandian, Muthu Senthil; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in

2016-05-23

The geometry, electronic structure and absorption spectra for newly designed triphenylamine based organic dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-parr(B3LYP) functional, where the 6-31G(d,p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. Ultraviolet–visible (UV–vis) spectrum was simulated by TD-DFT in gas phase. The calculation shows that all of the dyes can potentially be good sensitizers for DSSC. The LUMOs are just above the conduction band of TiO{sub 2}more » and their HOMOs are under the reduction potential energy of the electrolytes (I{sup −}/I{sub 3}{sup −}) which can facilitate electron transfer from the excited dye to TiO{sub 2} and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes match with solar spectrum. Frontier molecular orbital results show that among all the three dyes, the “dye 3” can be used as potential sensitizer for DSSC.« less

Density functional theory based probe of the affinity interaction of saccharide ligands with extra-cellular sialic acid residues.

PubMed

Patel, Anjali; Tiwari, Sanjay; Jha, Prafulla K

2018-05-10

Changes in glycosylation pattern leads to malignant transformations among the cells. In combination with upregulated actions of sialyltransferases, it ultimately leads to differential expression of sialic acid (SA) at cell surface. Given its negative charge and localization to extracellular domain, SA has been exploited for the development of targeted theranostics using approaches, such as, cationization and appending recognition saccharides on carrier surface. In this study, we have performed quantum mechanical calculations based on density functional theory (DFT) to study the interaction of saccharides with extracellular SA. Gradient-corrected DFT with the three parameter function (B3) was utilized for the calculation of Lee-Yang-Parr (LYP) correlation function. Atomic charge, vibrational frequencies and energy of the optimized structures were calculated through B3LYP. Our calculations demonstrate a stronger galactose-sialic acid interaction at tumour-relevant low pH and hyperthermic condition. These results support the application of pH responsive delivery vehicles and targeted hyperthermic chemotherapy for eradicating solid tumour deposits. These studies, conducted a priori, can guide the formulation scientists over appropriate choice of ligands and their applications in the design of 'smart' theranostic tools.

Water quality limits for Atlantic salmon (Salmo salar L.) exposed to short term reductions in pH and increased aluminum simulating episodes

NASA Astrophysics Data System (ADS)

Kroglund, F.; Rosseland, B. O.; Teien, H.-C.; Salbu, B.; Kristensen, T.; Finstad, B.

2007-09-01

Acidification has caused the loss or reduction of numerous Atlantic salmon (Salmo salar L.) populations on both sides of the North Atlantic. Acid deposition peaked in the 1980's and resulted in both chronically and episodically acidified rivers. At present, water quality is improving in all affected rivers due to reduced acid deposition. However, spring snow melt, heavy rainfall and sea salt episodes can still cause short term drops in pH and elevated concentrations of bioavailable aluminum. Technical malfunction in lime dozers will cause short termed episodic spates in the limed rivers. The current situation has prompted a need for dose-response relationships based on short term exposures of Atlantic salmon to assess the potential population effects of episodic acidification. Water quality guidelines for salmon have been lacking, despite a large number of experiments, all demonstrating dose-response relationships between water chemistry and fish health. We have summarized results from 347 short-term (<14 days) exposures of salmon parr and smolt performed between 1990 and 2003 in Norway. The experiments have been performed as bioassays, where fish have been exposed in tanks fed river water, in tanks where the river water quality has been manipulated (added H+ and Al) and as Carlin-tagged smolt releases after preexposure to moderately acidic waters. The results from the various bioassays are compared to water quality limits proposed on basis of the relationship between water quality and population status/health in Norwegian rivers. The focus of this article is placed on chemical-biological interactions that can be drawn across experiments and exposure protocols. We propose dose-response relationships for acid neutralizing capacity (ANC), pH, cationic Al and gill accumulated Al, versus mortality in freshwater, effects on hypo-osmoregulatory capacity in seawater challenge tests and on smolt to adult survival in release experiments. The "no effect" dose depends on the life history stage tested and on the sensitivity of the biomarkers. Parr are more tolerant than smolt. Concentrations of Al that have no significant impact on freshwater life history stages can still have major population effects if they occur prior to smolt migration. While smolt can survive in freshwater for a prolonged period of time (>10 days) at an Al dose resulting in a gill Al concentration of up to 300 μg Alg-1 dw, a 3 day exposure resulting in a gill Al accumulation in the range of 25 to 60 μg Alg-1 dw reduces smolt to adult survival in a dose related manner by 20 to 50%. For smolt to adult survival, the biological significant response is delayed relative to the dose and occurs first after the fish enters the marine environment. In addition to exposure intensity and timing, exposure duration is important for the setting of critical limits.

Water quality limits for Atlantic salmon (Salmo salar L.) exposed to short term reductions in pH and increased aluminum simulating episodes

NASA Astrophysics Data System (ADS)

Kroglund, F.; Rosseland, B. O.; Teien, H.-C.; Salbu, B.; Kristensen, T.; Finstad, B.

2008-03-01

Acidification has caused the loss or reduction of numerous Atlantic salmon (Salmo salar L.) populations on both sides of the North Atlantic. Acid deposition peaked in the 1980's and resulted in both chronically and episodically acidified rivers. At present, water quality is improving in all affected rivers due to reduced acid deposition. However, spring snow melt, heavy rainfall and sea salt episodes can still cause short term drops in pH and elevated concentrations of bioavailable aluminum. Technical malfunction in lime dozers will cause short termed episodic spates in the limed rivers. The current situation has prompted a need for dose-response relationships based on short term exposures of Atlantic salmon to assess the potential population effects of episodic acidification. Water quality guidelines for salmon have been lacking, despite a large number of experiments, all demonstrating dose-response relationships between water chemistry and fish health. We have summarized results from 347 short-term (<14 days) exposures of salmon parr and smolt performed between 1990 and 2003 in Norway. The experiments have been performed as bioassays, where fish have been exposed in tanks fed river water, in tanks where the river water quality has been manipulated (added H+ and Al) and as Carlin-tagged smolt releases after preexposure to moderately acidic waters. The results from the various bioassays are compared to water quality limits proposed on basis of the relationship between water quality and population status/health in Norwegian rivers. The focus of this article is placed on chemical-biological interactions that can be drawn across experiments and exposure protocols. We propose dose-response relationships for acid neutralizing capacity (ANC), pH, cationic Al and gill accumulated Al, versus mortality in freshwater, effects on hypo-osmoregulatory capacity in seawater challenge tests and on smolt to adult survival in release experiments. The "no effect" dose depends on the life history stage tested and on the sensitivity of the biomarkers. Parr are more tolerant than smolt. Concentrations of Al that have no significant impact on freshwater life history stages can still have major population effects if they occur prior to smolt migration. While smolt can survive in freshwater for a prolonged period of time (>10 days) at an Al dose resulting in a gill Al concentration of up to 300 µg Alg-1 dw, a 3 day exposure resulting in a gill Al accumulation in the range of 25 to 60 µg Alg-1 dw reduces smolt to adult survival in a dose related manner by 20 to 50%. For smolt to adult survival, the biological significant response is delayed relative to the dose and occurs first after the fish enters the marine environment. In addition to exposure intensity and timing, exposure duration is important for the setting of critical limits.

Combustion water purification techniques influence on OBT analysing using liquid scintillation counting method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varlam, C.; Vagner, I.; Faurescu, I.

In order to determine organically bound tritium (OBT) from environmental samples, these must be converted into water, measurable by liquid scintillation counting (LSC). For this purpose we conducted some experiments to determine OBT level of a grass sample collected from an uncontaminated area. The studied grass sample was combusted in a Parr bomb. However usual interfering phenomena were identified: color or chemical quench, chemiluminescence, overlap over tritium spectrum because of other radionuclides presence as impurities ({sup 14}C from organically compounds, {sup 36}Cl as chloride and free chlorine, {sup 40}K as potassium cations) and emulsion separation. So the purification of themore » combustion water before scintillation counting appeared to be essential. 5 purification methods were tested: distillation with chemical treatment (Na{sub 2}O{sub 2} and KMnO{sub 4}), lyophilization, chemical treatment (Na{sub 2}O{sub 2} and KMnO{sub 4}) followed by lyophilization, azeotropic distillation with toluene and treatment with a volcanic tuff followed by lyophilization. After the purification step each sample was measured and the OBT measured concentration, together with physico-chemical analysis of the water analyzed, revealed that the most efficient method applied for purification of the combustion water was the method using chemical treatment followed by lyophilization.« less

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

PubMed Central

Frau, Juan; Glossman-Mitnik, Daniel

2018-01-01

This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the calculation the molecular structure and reactivity properties of the BISARG intermediate melanoidin pigment (5-(2-(E)-(Z)-5-[(2-furyl)methylidene]-3-(4-acetylamino-4-carboxybutyl)-2-imino-1,3-dihydroimidazol-4-ylideneamino(E)-4-[(2-furyl)methylidene]-5-oxo-1H-imidazol-1-yl)-2-acetylaminovaleric acid) and its protonated derivative, BISARG(p). The chemical reactivity descriptors for the systems were calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks were made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed Dual Descriptor Δf(r). The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies. PMID:29765937

Genetic architecture of threshold reaction norms for male alternative reproductive tactics in Atlantic salmon (Salmo salar L.)

PubMed Central

Lepais, Olivier; Manicki, Aurélie; Glise, Stéphane; Buoro, Mathieu; Bardonnet, Agnès

2017-01-01

Alternative mating tactics have important ecological and evolutionary implications and are determined by complex interactions between environmental and genetic factors. Here, we study the genetic effect and architecture of the variability in reproductive tactics among Atlantic salmon males which can either mature sexually early in life in freshwater or more commonly only after completing a migration at sea. We applied the latent environmental threshold model (LETM), which provides a conceptual framework linking individual status to a threshold controlling the decision to develop alternative traits, in an innovative experimental design using a semi-natural river which allowed for ecologically relevant phenotypic expression. Early male parr maturation rates varied greatly across families (10 to 93%) which translated into 90% [64–100%] of the phenotypic variation explained by genetic variation. Three significant QTLs were found for the maturation status, however only one collocated with a highly significant QTL explaining 20.6% of the variability of the maturation threshold located on chromosome 25 and encompassing a locus previously shown to be linked to sea age at maturity in anadromous Atlantic salmon. These results provide new empirical illustration of the relevance of the LETM for a better understanding of alternative mating tactics evolution in natural populations. PMID:28281522

Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Alver, Özgür; Dikmen, Gökhan

2016-03-01

Possible stable conformers, geometrical molecular structures, vibrational properties as well as band assignments, nuclear magnetic shielding tensors of 2-Fluoro-3-Methylpyridine-5-Boronic Acid (2F3MP5BA) were studied experimentally and theoretically using FT-IR, Raman, (CP/MAS) NMR and XRD spectroscopic methods. FT-IR and Raman spectra were evaluated in the region of 3500-400 cm-1, and 3200-400 cm-1, respectively. The optimized geometric structures, vibrational wavenumbers and nuclear magnetic shielding tensors were examined using Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. 1H, 13C NMR chemical shifts were calculated using the gauge invariant atomic orbital (GIAO) method. 1H, 13C, APT and HETCOR NMR experiments of title molecule were carried out in DMSO solution. 13C CP/MAS NMR measurement was done with 4 mm zirconium rotor and glycine was used as an external standard. Single crystal of 2F3MP5BA was also prepared for XRD measurements. Assignments of vibrational wavenumbers were also strengthened by calculating the total energy distribution (TED) values using scaled quantum mechanical (SQM) method.

Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

2017-08-01

The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; Ucun, Fatih; Çırak, Çağrı

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.

PubMed

Sert, Yusuf; Sreenivasa, S; Doğan, H; Manojkumar, K E; Suchetan, P A; Ucun, Fatih

2014-06-05

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid.

PubMed

Sert, Yusuf; Mahendra, M; Keskinoğlu, S; Chandra; Srikantamurthy, N; Umesha, K B; Çırak, Ç

2015-03-15

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Sreenivasa, S.; Doğan, H.; Manojkumar, K. E.; Suchetan, P. A.; Ucun, Fatih

2014-06-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid.

PubMed

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Balakit, Asim A.; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A.

2014-10-01

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, 1H and 13C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Keskinoğlu, S.; Chandra; Srikantamurthy, N.; Umesha, K. B.; Çırak, Ç.

2015-03-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

Several methods to determine heavy metals in the human brain

NASA Astrophysics Data System (ADS)

Andrási, Erzsébet; Igaz, Sarolta; Szoboszlai, Norbert; Farkas, Éva; Ajtony, Zsolt

1999-05-01

The determination of naturally occurring heavy metals in various parts of the human brain is discussed. The patients had no diseases in their central nervous systems (five individuals, mean age 70 years). Twenty brain parts were selected from both hemispheres. The analysis was carried out by graphite furnace atomic absorption spectrometry, inductively coupled plasma atomic emission spectrometry and instrumental neutron activation analysis methods. Accuracy and precision of the applied techniques were tested by using standard reference materials. Two digestion methods were used to dissolve the brain samples for ICP-AES and GF-AAS. One was performed in a Parr-bomb and the second in a microwave oven. The present results show a non-homogeneous distribution of the essential elements (Cu, Fe, Mn, Zn) in normal human brain. Corresponding regions in both hemispheres showed an almost identical concentration of these elements. In the case of toxic elements (Pb, Cd) an average value in different brain regions can not be established because of the high variability of individual data. This study indicates that beside differences in Pb and Cd intake with foods or cigarette smoke inhalation, the main factors of the high inter-individual variability of these element concentrations in human brain parts may be a marked difference in individual elimination or accumulation capabilities.

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-01-01

This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the calculation the molecular structure and reactivity properties of the BISARG intermediate melanoidin pigment (5-(2-(E)-(Z)-5-[(2-furyl)methylidene]-3-(4-acetylamino-4-carboxybutyl)-2-imino-1,3-dihydroimidazol-4-ylideneamino(E)-4-[(2-furyl)methylidene]-5-oxo-1H-imidazol-1-yl)-2-acetylaminovaleric acid) and its protonated derivative, BISARG(p). The chemical reactivity descriptors for the systems were calculated via the Conceptual Density Functional Theory. The choice of active sites applicable to nucleophilic, electrophilic as well as radical attacks were made by linking them with Fukui functions indices, electrophilic and nucleophilic Parr functions, and the condensed Dual Descriptor Δf( r ). The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies.

Long-term consequences of variation in timing and manner of fry introduction on juvenile Atlantic salmon (Salmo salar) growth, survival, and life-history expression

USGS Publications Warehouse

Letcher, B.H.; Dubreuil, T.; O'Donnell, M. J.; Obedzinski, M.; Griswold, K.; Nislow, K.H.

2004-01-01

We tested the influence of introduction time and the manner of introduction on growth, survival, and life-history expression of Atlantic salmon (Salmo salar). Introduction treatments included three fry stocking times and stream rearing of embryos. Despite poor growth conditions during the early stocking period, early-stocked fish were larger throughout the entire study period, likely the result of prior residence advantage. This interpretation was reinforced by the laboratory study, where early-stocked fish outgrew late-stocked fish when reared together, but not when they were reared separately. In contrast to growth, abundance of stocked fish was greatest for fish stocked during the middle period, and this stocking group produced the greatest number of smolts. Despite smaller size, survival of stream-incubated fish was generally greater than survival of stocked fish. Introduction timing had a pronounced effect on smolt age but a weak effect on extent of parr maturation. Overall, these observations indicate that small differences (???2 weeks) in introduction time can have long-term effects on size, survival, and life-history expression. Results suggest stabilizing selection on introduction times, mediated by the interaction between prior residence (advantage to fish introduced earlier) and habitat suitability (advantage to fish introduced later). ?? 2004 NRC Canada.

Universal method to calculate the stability, electronegativity, and hardness of dianions.

PubMed

von Szentpály, László

2010-10-14

The electronic stability of gas-phase dianions of arbitrary size, X(2-), is determined by the first universal method to calculate second electron affinities, A(2). The model expresses A(2,calc) = A(1) - (7/6)η(0) by the first electron affinity, A(1), and chemical hardness, η(0), of the neutral "grandparent" species. A comparison with 37 reference data of atoms, molecules, superatoms, and clusters yields A(2,ref) = 1.004A(2,calc) - 0.023 eV, with a mean unsigned deviation of MUD = 0.095 eV and a correlation coefficient of R = 0.9987. Predictions of second electron affinities are given for a further 24 species. The universality of the model is apparent from the broad variety of compounds formed by 30 diverse elements. The electronegativity and hardness of dianions are determined for the first time as χ(X(2-)) = A(2) and η(X(2-)) = (7/12)η(0), respectively. Pearson and Parr's operational assumption regarding the hardness of anionic bases for the hard-soft acid-base (HSAB) principle is rationalized, and predictions for hard and soft dianionic bases are presented. For trianions, first criteria and predictions for electronic stability are given and require A(1) > (7/4)η(0).

Revised Thomas-Fermi approximation for singular potentials

NASA Astrophysics Data System (ADS)

Dufty, James W.; Trickey, S. B.

2016-08-01

Approximations for the many-fermion free-energy density functional that include the Thomas-Fermi (TF) form for the noninteracting part lead to singular densities for singular external potentials (e.g., attractive Coulomb). This limitation of the TF approximation is addressed here by a formal map of the exact Euler equation for the density onto an equivalent TF form characterized by a modified Kohn-Sham potential. It is shown to be a "regularized" version of the Kohn-Sham potential, tempered by convolution with a finite-temperature response function. The resulting density is nonsingular, with the equilibrium properties obtained from the total free-energy functional evaluated at this density. This new representation is formally exact. Approximate expressions for the regularized potential are given to leading order in a nonlocality parameter, and the limiting behavior at high and low temperatures is described. The noninteracting part of the free energy in this approximation is the usual Thomas-Fermi functional. These results generalize and extend to finite temperatures the ground-state regularization by R. G. Parr and S. Ghosh [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1986), 10.1073/pnas.83.11.3577] and by L. R. Pratt, G. G. Hoffman, and R. A. Harris [J. Chem. Phys. 88, 1818 (1988), 10.1063/1.454105] and formally systematize the finite-temperature regularization given by the latter authors.

Movement, migration, and smolting of Atlantic salmon (Salmo salar)

USGS Publications Warehouse

McCormick, S.D.; Hansen, Lonnie P.; Quinn, T.P.; Saunders, R.L.

1998-01-01

A variety of movements characterize the behavioral plasticity of Atlantic salmon (Salmo salar) in fresh water, including movements of fry from redds, establishment of feeding territories, spawning movements of sexually mature male parr, movement to and from winter habitat, and smolt migration in spring. Smolting is an adaptive specialization for downstream migration, seawater entry, and marine residence. While still in fresh water, smolts become silvery and streamlined, lose their positive rheotaxis and territoriality, and begin schooling. Physiological changes include increased salinity tolerance, olfactory sensitivity, metabolic rate, scope for growth, and altered hemoglobin and visual pigments. Through their impact on the neuroendocrine system, photoperiod and temperature regulate physiological changes, whereas temperature and water flow may initiate migration. Smolt survival is affected by a limited period of readiness (a physiological 'smolt window') and the timing of seawater entry with environmental conditions such as temperature, food, and predators (an ecological 'smolt window'). Smolt development is adversely affected by acidity, pollutants, and improper rearing conditions, and is often more sensitive than other life stages. Unfortunately, the migration corridor of smolts (mainstems of rivers and estuaries) are the most heavily impacted by pollution, dams, and other anthropogenic activities that may be directly lethal or increase mortality by delaying or inhibiting smolt migration.

Salmo kottelati, a new species of trout from Alakır Stream, draining to the Mediterranean in southern Anatolia, Turkey (Teleostei, Salmonidae)

PubMed Central

Turan, Davut; Doğan, Esra; Kaya, Cüneyt; Kanyılmaz, Mahir

2014-01-01

Abstract Salmo kottelati sp. n., is described from Alakır Stream (Mediterranean basin) in Turkey. It is distinguished from other Anatolian Salmo species by a combination of the following characters (none unique to the species): general body colour greenish to silvery in life; 7–9 parr marks along lateral line; four dark bands on flank absent in both sexes; black ocellated spots few, present only on upper part of flank in individuals smaller than 160 mm SL but in larger both males and females black spots numerous and located on back and middle and upper part of flank; red spots few to numerous, scattered on median, and half of lower and upper part of flank; head long (length 29–33% SL in males, 26–32 in females); mouth large (length of mouth gape 13–19% SL in males, 12–15 in females); maxilla long (length 10–13% SL in males, 8–12 in females); 105–113 lateral line scales; 24–29 scale rows between lateral line and dorsal-fin origin, 17–19 scale rows between lateral line and anal-fin origin; 13–15 scales between lateral line and adipose-fin insertion. PMID:25589858

The Optical Gravitational Lensing Experiment: Red Clump Stars as a Distance Indicator.

PubMed

Udalski

2000-03-01

We present relation of the mean I-band brightness of red clump stars on metallicity. Red clump stars were proposed to be a very attractive standard candle for distance determination. The calibration is based on 284 nearby red giant stars whose high-quality spectra made it possible to determine accurate individual metal abundances. High-quality parallaxes (sigmapi&solm0;pi<10%) and photometry of these very bright stars come from Hipparcos measurements. Metallicity of the sample covers a large range: -0.6 dex<&sqbl0;Fe&solm0;H&sqbr0;<+0.2 dex. We find a weak dependence of the mean I-band brightness on metallicity ( approximately 0.13 mag dex-1). What is more important, the range of metallicity of the Hipparcos sample partially overlaps with metallicity of field giants in the LMC, thus making it possible to determine the distance to the LMC by almost direct comparison of brightness of the local Hipparcos red clump giants with that of LMC stars. Photometry of field red clump giants in nine low-extinction fields of the LMC halo collected during the OGLE II microlensing survey compared with the Hipparcos red clump stars data yields the distance modulus to the LMC: &parl0;m-M&parr0;LMC=18.24+/-0.08 mag.

Thermochemical Stability Study of Alkyl-Tethered Quaternary Ammonium Cations for Anion Exchange Membrane Fuel Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohanty, Angela D.; Tignor, Steven E.; Sturgeon, Matthew R.

2017-01-01

The increased interest in the use of anion exchange membranes (AEMs) for applications in electrochemical devices has prompted significant efforts in designing materials with robust stability in alkaline media. Most reported AEMs suffer from polymer backbone degradation as well as cation functional group degradation. In this report, we provide comprehensive experimental investigations for the analysis of cation functional group stability under alkaline media. A silver oxide-mediated ion exchange method and an accelerated stability test in aqueous KOH solutions at elevated temperatures using a Parr reactor were used to evaluate a broad scope of quaternary ammonium (QA) cationic model compound structures,more » particularly focusing on alkyl-tethered cations. Additionally, byproduct analysis was employed to gain better understanding of degradation pathways and trends of alkaline stability. Experimental results under different conditions gave consistent trends in the order of cation stability of various QA small molecule model compounds. Overall, cations that are benzyl-substituted or that are near to electronegative atoms (such as oxygen) degrade faster in alkaline media in comparison to alkyl-tethered QAs. These comprehensive model compound stability studies provide valuable information regarding the relative stability of various cation structures and can help guide researchers towards designing new and promising candidates for AEM materials.« less

Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.

PubMed

Karthikeyan, S; Park, Mina; Shin, Ilgyou; Kim, Kwang S

2008-10-16

We investigated various two-dimensional (2D) and three-dimensional (3D) structures of H (+)(H 2O) 8, using density functional theory (DFT), Moller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)). The 3D structure is more stable than the 2D structure at all levels of theory on the Born-Oppenheimer surface. With the zero-point energy (ZPE) correction, the predicted structure varies depending on the level of theory. The DFT employing Becke's three parameters with Lee-Yang-Parr functionals (B3LYP) favors the 2D structure. At the complete basis set (CBS) limit, the MP2 calculation favors the 3D structure by 0.29 kcal/mol, and the CCSD(T) calculation favors the 3D structure by 0.27 kcal/mol. It is thus expected that both 2D and 3D structures are nearly isoenergetic near 0 K. At 100 K, all the calculations show that the 2D structure is much more stable in free binding energy than the 3D structure. The DFT and MP2 vibrational spectra of the 2D structure are consistent with the experimental spectra. First-principles Car-Parrinello molecular dynamics (CPMD) simulations show that the 2D Zundel-type vibrational spectra are in good agreement with the experiment.

Grande Ronde Basin Chinook Salmon Captive Brood and Conventional Supplementation Programs, 2003 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoffnagle, Timothy L.; Hair, Don; Carmichael, Richard W.

2004-07-01

BPA Fish and Wildlife Program Project Number 1998-01-001 provides funding for the Grande Ronde Basin Spring Chinook Salmon Captive Broodstock Program. This report satisfies the requirement that an annual report be submitted for FY 2003. The Grande Ronde Basin Spring Chinook Salmon Captive Broodstock Project is designed to rapidly increase numbers of salmon in stocks that are in imminent danger of extirpation. Parr are captured in Catherine Creek, upper Grande Ronde River and Lostine River and reared to adulthood in captivity. Upon maturation, these fish are spawned (within stocks) and their progeny reared to smoltification before being released into themore » natal stream of their parents. This program is co-managed by ODFW, National Marine Fisheries Service, Nez Perce Tribe and Confederated Tribes of the Umatilla Indian Reservation. This report covers activities conducted and provides data analyses for the Grande Ronde Spring Chinook Salmon Captive broodstock Program from 1 January--31 December 2003. Since the fiscal year ends in the middle of the spawning period, an annual report based on calendar year is more logical. This document is the FY 2003 annual report. Detailed information on historic and present population status, project background, goals and objectives, significance to regional programs and relationships to other programs, methods and previous results are available in the 1995-2002 Project Status Report (Hoffnagle et al 2003).« less

Balancing Hydronic Systems in Multifamily Buildings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruch, R.; Ludwig, P.; Maurer, T.

2014-07-01

In multifamily hydronic systems, temperature imbalance may be caused by undersized piping, improperly adjusted balancing valves, inefficient water temperature and flow levels, and owner/occupant interaction with the boilers, distribution and controls. The effects of imbalance include tenant discomfort, higher energy use intensity and inefficient building operation. This paper explores cost-effective distribution upgrades and balancing measures in multifamily hydronic systems, providing a resource to contractors, auditors, and building owners on best practices to improve tenant comfort and lower operating costs. The research was conducted by The Partnership for Advanced Residential Retrofit (PARR) in conjunction with Elevate Energy. The team surveyed existingmore » knowledge on cost-effective retrofits for optimizing distribution in typical multifamily hydronic systems, with the aim of identifying common situations and solutions, and then conducted case studies on two Chicago area buildings with known balancing issues in order to quantify the extent of temperature imbalance. At one of these buildings a booster pump was installed on a loop to an underheated wing of the building. This study found that unit temperature in a multifamily hydronic building can vary as much as 61 degrees F, particularly if windows are opened or tenants use intermittent supplemental heating sources like oven ranges. Average temperature spread at the building as a result of this retrofit decreased from 22.1 degrees F to 15.5 degrees F.« less

Building America Case Study: Balancing Hydronic Systems in Multifamily Buildings, Chicago, Illinois (Fact Sheet)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

2014-09-01

In multifamily hydronic systems, temperature imbalance may be caused by undersized piping, improperly adjusted balancing valves, inefficient water temperature and flow levels, and owner/occupant interaction with the boilers, distribution and controls. The effects of imbalance include tenant discomfort, higher energy use intensity and inefficient building operation. This paper explores cost-effective distribution upgrades and balancing measures in multifamily hydronic systems, providing a resource to contractors, auditors, and building owners on best practices to improve tenant comfort and lower operating costs. The research was conducted by The Partnership for Advanced Residential Retrofit (PARR) in conjunction with Elevate Energy. The team surveyed existingmore » knowledge on cost-effective retrofits for optimizing distribution in typical multifamily hydronic systems, with the aim of identifying common situations and solutions, and then conducted case studies on two Chicago area buildings with known balancing issues in order to quantify the extent of temperature imbalance. At one of these buildings a booster pump was installed on a loop to an underheated wing of the building. This study found that unit temperature in a multifamily hydronic building can vary as much as 61 degrees F, particularly if windows are opened or tenants use intermittent supplemental heating sources like oven ranges. Average temperature spread at the building as a result of this retrofit decreased from 22.1 degrees F to 15.5 degrees F.« less

Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2018-05-01

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry (C2) , electron-hole symmetry (J ) , and parity or spin-flip symmetry (P ) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

Effect of carrier doping and external electric field on the optical properties of graphene quantum dots

NASA Astrophysics Data System (ADS)

Basak, Tista; Basak, Tushima

2018-02-01

In this paper, we demonstrate that the optical properties of finite-sized graphene quantum dots can be effectively controlled by doping it with different types of charge carriers (electron/hole). In addition, the role played by a suitably directed external electric field on the optical absorption of charge-doped graphene quantum dots have also been elucidated. The computations have been performed on diamond-shaped graphene quantum dot (DQD) within the framework of the Pariser-Parr-Pople (PPP) model Hamiltonian, which takes into account long-range Coulomb interactions. Our results reveal that the energy band-gap increases when the DQD is doped with holes while it decreases on doping it with electrons. Further, the optical absorption spectra of DQD exhibits red/blue-shift on doping with electrons/holes. Our computations also indicate that the application of external transverse electric field results in a substantial blue-shift of the optical spectrum for charge-doped DQD. However, it is observed that the influence of charge-doping is more prominent in tuning the optical properties of finite-sized graphene quantum dots as compared to externally applied electric field. Thus, tailoring the optical properties of finite-sized graphene quantum dots by manipulative doping with charge carriers and suitably aligned external electric field can greatly enhance its potential application in designing nano-photonic devices.

Exact wave packet dynamics of singlet fission in unsubstituted and substituted polyene chains within long-range interacting models

NASA Astrophysics Data System (ADS)

Prodhan, Suryoday; Ramasesha, S.

2017-08-01

Singlet fission (SF) is a potential pathway for significant enhancement of efficiency in organic solar cells (OSC). In this paper, we study singlet fission in a pair of polyene molecules in two different stacking arrangements employing exact many-body wave packet dynamics. In the noninteracting model, the SF yield is absent. The individual molecules are treated within Hubbard and Pariser-Parr-Pople (PPP) models and the interaction between them involves transfer terms, intersite electron repulsions, and site-charge-bond-charge repulsion terms. Initial wave packet is constructed from excited singlet state of one molecule and ground state of the other. Time development of this wave packet under the influence of intermolecular interactions is followed within the Schrödinger picture by an efficient predictor-corrector scheme. In unsubstituted Hubbard and PPP chains, 2 1A excited singlet state leads to significant SF yield while the 1 1B state gives negligible fission yield. On substitution by donor-acceptor groups of moderate strength, the lowest excited state will have sufficient 2 1A character and hence results in significant SF yield. Because of rapid internal conversion, the nature of the lowest excited singlet will determine the SF contribution to OSC efficiency. Furthermore, we find the fission yield depends considerably on the stacking arrangement of the polyene molecules.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

PubMed

Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

2014-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one.

PubMed

Sert, Yusuf; Mahendra, M; Chandra; Shivashankar, K; Puttaraju, K B; Doğan, H; Çırak, Çagrı; Ucun, Fatih

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Chandra; Shivashankar, K.; Puttaraju, K. B.; Doğan, H.; Çırak, Çagrı; Ucun, Fatih

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tamimi, Abdul-Malek S.; Çırak, Çağrı; Ucun, Fatih

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Abdullah, Ebtehal S; Al-Tamimi, Abdul-Malek S; Cırak, Cağrı; Ucun, Fatih

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile.

PubMed

Sert, Yusuf; Balakit, Asim A; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A

2014-10-15

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, (1)H and (13)C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. (1)H and (13)C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Deeb, Omar A; Al-Turkistani, Abdulghafoor A; Ucun, Fatih; Cırak, Cağrı

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Electronic structure of LiCoO2 thin films: A combined photoemission spectroscopy and density functional theory study

NASA Astrophysics Data System (ADS)

Ensling, David; Thissen, Andreas; Laubach, Stefan; Schmidt, Peter C.; Jaegermann, Wolfram

2010-11-01

The electronic properties of LiCoO2 have been studied by theoretical band-structure calculations (using density functional theory) and experimental methods (photoemission). Synchrotron-induced photoelectron spectroscopy, resonant photoemission spectroscopy (ResPES), and soft x-ray absorption (XAS) have been applied to investigate the electronic structure of both occupied and unoccupied states. High-quality PES spectra were obtained from stoichiometric and highly crystalline LiCoO2 thin films deposited “in situ” by rf magnetron sputtering. An experimental approach of separating oxygen- and cobalt-derived (final) states by ResPES in the valence-band region is presented. The procedure takes advantage of an antiresonant behavior of cobalt-derived states at the 3p-3d excitation threshold. Information about the unoccupied density of states has been obtained by OK XAS. The structure of the CoL absorption edge is compared to semiempirical charge-transfer multiplet calculations. The experimental results are furthermore compared with band-structure calculations considering three different exchange potentials [generalized gradient approximation (GGA), using a nonlocal Hubbard U (GGA+U) and using a hybrid functional (Becke, three-parameter, Lee-Yang-Parr [B3LYP])]. For these different approaches total density of states and partial valence-band density of states have been investigated. The best qualitative agreement with experimental results has been obtained by using a GGA+U functional with U=2.9eV .

Cuttlefish bone scaffold for tissue engineering: a novel hydrothermal transformation, chemical-physical, and biological characterization.

PubMed

Battistella, Elisa; Mele, Silvia; Foltran, Ismaela; Lesci, Isidoro Giorgio; Roveri, Norberto; Sabatino, Piera; Rimondini, Lia

2012-09-27

Natural resources are receiving growing interest because of their possible conversion from a cheap and easily available material into a biomedical product. Cuttlefish bone from Sepia Officinalis was investigated in order to obtain an hydroxyapatite porous scaffold using hydrothermal transformation. Complete conversion of the previous calcium carbonate (aragonite) phase into a calcium phosphate (hydroxyapatite) phase was performed with an hydrothermal transformation at 200 °C (~ 15 atm), for four hours, with an aqueous solution of KH2PO4 in order to set the molar ratio Ca/P = 10/6 in a reactor (Parr 4382). The complete conversion was then analyzed by TGA, ATR-FTIR, x-ray diffraction, and SEM. Moreover, the material was biologically investigated with MC3T3-E1 in static cultures, using both osteogenic and maintenance media. The expression of osteogenic markers as ALP and osteocalcin and the cell proliferation were investigated. Cuttlefish bone has been successfully transformed from calcium carbonate into calcium phosphate. Biological characterization revealed that osteogenic markers are expressed using both osteogenic and maintenance conditions. Cell proliferation is influenced by the static culture condition used for this three-dimensional scaffold. The new scaffold composed by hydroxyapatite and derived for a natural source presents good biocompatibility and can be used for further investigations using dynamic cultures in order to improve cell proliferation and differentiation for bone tissue engineering.

Are hybrids between Atlantic salmon and brown trout suitable long-term hosts of Gyrodactylus salaris during winter?

PubMed

Knudsen, R; Henriksen, E H; Gjelland, K Ø; Hansen, H; Hendrichsen, D K; Kristoffersen, R; Olstad, K

2017-10-01

The monogenean parasite Gyrodactylus salaris poses serious threats to many Atlantic salmon populations and presents many conservation and management questions/foci and challenges. It is therefore critical to identify potential vectors for infection. To test whether hybrids of native Atlantic salmon (Salmo salar) × brown trout (Salmo trutta) are suitable as reservoir hosts for G. salaris during winter, infected hybrid parr were released into a natural subarctic brook in the autumn. Six months later, 23.9% of the pit-tagged fish were recaptured. During the experimental period, the hybrids had a sixfold increase in mean intensity of G. salaris, while the prevalence decreased from 81% to 35%. There was high interindividual hybrid variability in susceptibility to infections. The maximum infrapopulation growth rate (0.018 day -1 ) of G. salaris throughout the winter was comparable to earlier laboratory experiments at similar temperatures. The results confirm that infrapopulations of G. salaris may reproduce on a hybrid population for several generations at low water temperatures (~1 °C). Wild salmon-trout hybrids are undoubtedly susceptible to G. salaris and represent an important reservoir host for the parasite independent of other co-occurring susceptible hosts. Consequently, these hybrids may pose a serious risk for G. salaris transmission to nearby, uninfected rivers by migratory individuals. © 2017 John Wiley & Sons Ltd.

Field Test of Boiler Primary Loop Temperature Controller

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glanville, P.; Rowley, P.; Schroeder, D.

Beyond these initial system efficiency upgrades are an emerging class of Advanced Load Monitoring (ALM) aftermarket controllers that dynamically respond to the boiler load, with claims of 10% to 30% of fuel savings over a heating season. For hydronic boilers specifically, these devices perform load monitoring, with continuous measurement of supply and in some cases return water temperatures. Energy savings from these ALM controllers are derived from dynamic management of the boiler differential, where a microprocessor with memory of past boiler cycles prevents the boiler from firing for a period of time, to limit cycling losses and inefficient operation duringmore » perceived low load conditions. These differ from OTR controllers, which vary boiler setpoint temperatures with ambient conditions while maintaining a fixed differential. PARR installed and monitored the performance of one type of ALM controller, the M2G from Greffen Systems, at multifamily sites in the city of Chicago and its suburb Cary, IL, both with existing OTR control. Results show that energy savings depend on the degree to which boilers are over-sized for their load, represented by cycling rates. Also savings vary over the heating season with cycling rates, with greater savings observed in shoulder months. Over the monitoring period, over-sized boilers at one site showed reductions in cycling and energy consumption in line with prior laboratory studies, while less over-sized boilers at another site showed muted savings.« less

2 Micron Spectroscopy within 0&farcs;3 of Sagittarius A*

PubMed

Figer; Becklin; McLean; Gilbert; Graham; Larkin; Levenson; Teplitz; Wilcox; Morris

2000-04-10

We present moderate- (R approximately 2700) and high-resolution (R approximately 22,400) 2.0-2.4 µm spectroscopy of the central 0.1 arcsec2 of the Galaxy obtained with the facility near-infrared spectrometer (NIRSPEC) for the Keck II telescope. The composite spectra do not have any features attributable to the brightest stars in the central cluster; i.e., after background subtraction, W12CO&parl0;2-0&parr0;<2 Å. This stringent limit leads us to conclude that the majority, if not all, of the stars are hotter than typical red giants. Coupled with previously reported photometry, we conclude that the sources are likely OB main-sequence stars. In addition, the continuum slope in the composite spectrum is bluer than that of a red giant and is similar to that of the nearby hot star IRS 16NW. It is unlikely that they are late-type giants stripped of their outer envelopes because such sources would be much fainter than those observed. Given their inferred youth (tauage<20 Myr), we suggest the possibility that the stars have formed within 0.1 pc of the supermassive black hole. We find a newly identified broad-line component (VFWHM approximately 1000 km s-1) toward the 2.2178 µm [Fe iii] line located within a few arcseconds of Sagittarius A*. A similar component is not seen in the Brgamma emission.

Aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference.

PubMed

Al-Malah, Kamal I

2011-02-01

The aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference is investigated. The electronegativity of a diatomic molecule will be calculated using five different electronegativity scales, namely, Pauling [1], Allred-Rochow [2], Mulliken [3, 4], Parr-Yang [5], and Sanderson [6, 7]. It is hypothesized here that at a given pH, temperature, and pressure, the solubility of a diatomic molecule in water will be a function of its polar character; in particular, electronegativity difference and of its molecular size. Different forms of the solubility function were tested; it was found that the solubility model, given by Eq. 3, which is based on different electronegativity scales and the molecular volume, adequately describes the aqueous solubility of alkali halides. The aqueous solubility of alkali halides exhibits maximum at the condition of high electronegativity difference and large molecular volume. On the other hand, the minimum solubility region is observed at very low molecular volume and medium to slightly high values of electronegativity difference. The minimum solubility is also observed at low value of electronegativity difference and high molecular volume. Finally, the general trend of solubility of alkali halides, based on the proposed model (Eq. 3) could be explained in terms of the trade-off between electrostatic interactions (solid lattice side) and the entropic effects (water side).

A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex.

PubMed

Gonzalez, Megan E; Eckert, Juergen; Aquino, Adelia J A; Poirier, Bill

2018-04-21

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H) 2 (H 2 )(PEtPh 2 ) 3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm -1 -in excellent agreement with the experimental value of 6.4 cm -1 . This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davis, M.S.; Forman, A.; Hanson, L.K.

Optical, ESR, ENDOR, and redox characteristics of anion and cation radicals of bacteriochlorophyll b (BChl) and bacteriopheophytin b (BPh) have been obtained in nonaqueous solvents. The radicals exhibit properties similar to those of BChl a derivatives, as expected from extended Huckel and Pariser-Parr-Pople MO calculations. The electronic configurations of the radicals have been assigned on the basis of the MO calculations and by analogy with BChl a and BPh a results. Oxidized reaction centers of Rhodopseudomonas viridis do not display the ..sqrt..2 narrowing of the ESR line width nor the 50% decrease in ENDOR splittings expected for a symmetric cationmore » dimer, when compared to BChl b/sup +/. Nonetheless, computer simulations indicate that a dimeric model for P960, the primary donor of R. viridis, can be rationalized by imposing a torsional angle on ring IV different from that found in crystals of Chl a, i.e., P960 may be a dimer with a twist. Comparison of the resolved ESR spectra and ENDOR splittings of the primary acceptor (I/sup -/) of R. viridis with in-vitro results indicates that I/sup -/ is a monomeric anion. Optical and redox data favor BPh over BChl as the primary acceptor. These results allow a description of the electronic profile of the species which evolve within a picosecond time domain in the primary conversion of light into chemical energy at approx. 1000 nm.« less

A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex

NASA Astrophysics Data System (ADS)

Gonzalez, Megan E.; Eckert, Juergen; Aquino, Adelia J. A.; Poirier, Bill

2018-04-01

Progress in the hydrogen fuel field requires a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen nuclei, any theoretical studies of these systems must be treated quantum dynamically. One class of material that has been examined in this context are dihydrogen complexes. Since their discovery by Kubas in 1984, many such complexes have been studied both experimentally and theoretically. This particular study examines the rotational dynamics of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 complex, allowing for full motion in both the rotational degrees of freedom and treating the quantum dynamics (QD) explicitly. A "gas-phase" global potential energy surface is first constructed using density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional; this is followed by an exact QD calculation of the corresponding rotation/libration states. The results provide insight into the dynamical correlation of the two rotation angles as well as a comprehensive analysis of both ground- and excited-state librational tunneling splittings. The latter was computed to be 6.914 cm-1—in excellent agreement with the experimental value of 6.4 cm-1. This work represents the first full-dimensional ab initio exact QD calculation ever performed for dihydrogen ligand rotation in a coordination complex.

Monitoring and evaluation plan for the Nez Perce Tribal Hatchery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steward, C.R.

1996-08-01

The Nez Perce Tribe has proposed to build and operate the Nez Perce Tribal Hatchery (NPTH) in the Clearwater River subbasin of Idaho for the purpose of restoring self-sustaining populations of spring, summer, and fall chinook salmon to their native habitats. The project comprises a combination of incubation and rearing facilities, satellite rearing facilities, juvenile and adult collection sites, and associated production and harvest management activities. As currently conceived, the NPTH program will produce approximately 768,000 spring chinook parr, 800,000 summer chinook fry, and 2,000,000 fall chinook fry on an annual basis. Hatchery fish would be spawned, reared, and releasedmore » under conditions that promote wild-type characteristics, minimize genetic changes in both hatchery and wild chinook populations, and minimize undesirable ecological interactions. The primary objective is to enable hatchery-produced fish to return to reproduce naturally in the streams in which they are released. These and other characteristics of the project are described in further detail in the Nez Perce Tribal Hatchery Master Plan, the 1995 Supplement to the Master Plan, and the Nez Perce Tribal Hatchery Program Environmental Impact Statement. The report in hand is referred to in project literature as the NPTH Monitoring and Evaluation (M&E) Plan. This report describes monitoring and evaluation activities that will help NPTH managers determine whether they were successful in restoring chinook salmon populations and avoiding adverse ecological impacts.« less

Does catch and release affect the mating system and individual reproductive success of wild Atlantic salmon (Salmo salar L.)?

PubMed

Richard, Antoine; Dionne, Mélanie; Wang, Jinliang; Bernatchez, Louis

2013-01-01

In this study, we documented the breeding system of a wild population of Atlantic salmon (Salmo salar L.) by genetically sampling every returning adult and assessed the determinants of individual fitness. We then quantified the impacts of catch and release (C&R) on mating and reproductive success. Both sexes showed high variance in individual reproductive success, and the estimated standardized variance was higher for males (2.86) than for females (0.73). We found a weak positive relationship between body size and fitness and observed that fitness was positively correlated with the number of mates, especially in males. Mature male parr sired 44% of the analysed offspring. The impact of C&R on the number of offspring was size dependent, as the reproductive success of larger fish was more impaired than smaller ones. Also, there was an interactive negative effect of water temperature and air exposure time on reproductive success of C&R salmon. This study improves our understanding of the complex reproductive biology of the Atlantic salmon and is the first to investigate the impact of C&R on reproductive success. Our study expands the management toolbox of appropriate C&R practices that promote conservation of salmon populations and limit negative impacts on mating and reproductive success. © 2012 Blackwell Publishing Ltd.

Comparison of fatty acids and lipids of smolting hatchery-fed and wild Atlantic salmon Salmo salar.

PubMed

Ackman, R G; Takeuchi, T

1986-02-01

In Atlantic Canada the Atlantic salmon Salmo salar change from the parr stage to the smolt stage while still in fresh water, preparatory to migration to salt water. In some stocks this takes place during the second overwintering. In several hatcheries where the water temperature drops to 0-0.5 C and the ponds ice over, there is a high incidence of erosion of the dorsal and pectoral fins and sometimes of the caudal fin. No disease organism has been identified, and the lesions heal over in most cases. Dietary fatty acids were thought to be a factor. A detailed study of lipid recoveries and classes has shown that in the skins of abnormal fish the total lipid is 7.8% compared to 4.7% in control fish. Unexpectedly, an analysis of one lot of healthy smoltstage wild fish showed that whole bodies have only a quarter of the lipid of comparable hatchery fish. Comparison of fatty acids showed that wild fish lipids include a higher proportion of arachidonic acid than those of the hatchery fish. In the latter, linoleic acid is provided readily by diet but the elongation to arachidonic acid evidently does not proceed. These results suggest that the smolt lipid is involved intimately with either the cause of the dermal lesion or is a defense mechanism, possibly mediated through oxygenase activity.

Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene.

PubMed

Al-Harbi, L M; El-Mossalamy, E H; Obaid, A Y; Al-Jedaani, A H

2014-01-01

Charge transfer complexes of substituted aryl Schiff bases as donors with picric acid and m-dinitrobenzene as acceptors were investigated by using computational analysis calculated by Configuration Interaction Singles Hartree-Fock (CIS-HF) at standard 6-31G∗ basis set and Time-Dependent Density-Functional Theory (TD-DFT) levels of theory at standard 6-31G∗∗ basis set, infrared spectra, visible and nuclear magnetic resonance spectra are investigated. The optimized geometries and vibrational frequencies were evaluated. The energy and oscillator strength were calculated by Configuration Interaction Singles Hartree-Fock method (CIS-HF) and the Time-Dependent Density-Functional Theory (TD-DFT) results. Electronic properties, such as HOMO and LUMO energies and band gaps of CTCs set, were studied by the Time-Dependent density functional theory with Becke-Lee-Young-Parr (B3LYP) composite exchange correlation functional and by Configuration Interaction Singles Hartree-Fock method (CIS-HF). The ionization potential Ip and electron affinity EA were calculated by PM3, HF and DFT methods. The columbic force was calculated theoretically by using (CIS-HF and TD-DFT) methods. This study confirms that the theoretical calculation of vibrational frequencies for (aryl Schiff bases--(m-dinitrobenzene and picric acid)) complexes are quite useful for the vibrational assignment and for predicting new vibrational frequencies. Copyright © 2013 Elsevier B.V. All rights reserved.

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

PubMed

Huang, Ying; Rong, Chunying; Zhang, Ruiqin; Liu, Shubin

2017-01-01

Wave function theory (WFT) and density functional theory (DFT)-the two most popular solutions to electronic structure problems of atoms and molecules-share the same origin, dealing with the same subject yet using distinct methodologies. For example, molecular orbitals are artifacts in WFT, whereas in DFT, electron density plays the dominant role. One question that needs to be addressed when using these approaches to appreciate properties related to molecular structure and reactivity is if there is any link between the two. In this work, we present a piece of strong evidence addressing that very question. Using five polymeric systems as illustrative examples, we reveal that using quantities from DFT such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, Onicescu information energy, Rényi entropy, etc., one is able to accurately evaluate orbital-related properties in WFT like frontier orbital energies and the HOMO (highest occupied molecular orbital)/LUMO (lowest unoccupied molecular orbital) gap. We verified these results at both the whole molecule level and the atoms-in-molecules level. These results provide compelling evidence suggesting that WFT and DFT are complementary to each other, both trying to comprehend the same properties of the electronic structure and molecular reactivity from different perspectives using their own characteristic vocabulary. Hence, there should be a bridge or bridges between the two approaches.

Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.

PubMed

Sert, Yusuf; Miroslaw, Barbara; Çırak, Çağrı; Doğan, Hatice; Szulczyk, Daniel; Struga, Marta

2014-07-15

In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Computational analysis of molecular properties and spectral characteristics of cyano-containing liquid crystals: role of alkyl chains.

PubMed

Praveen, P Lakshmi; Ojha, Durga P

2011-05-01

The electronic transitions in the uv-visible range of 4'-n-alkyl-4-cyanobiphenyl (nCB) with propyl, pentyl, and heptyl groups, which are of commercial and application interests, have been studied. The uv-visible and circular dichroism spectra of nCB (n = 3,5,7) molecules have been simulated using the time dependent density functional theory Becke3-Lee-Yang-Parr hybrid functional-6-31 + G (d) method. Mulliken atomic charges for each molecule have been compared with Loewdin atomic charges to analyze the molecular charge distribution and phase stability. The highest occupied molecular orbital and lowest unoccupied molecular orbital energies corresponding to the electronic transitions in the uv-visible range have been reported. Excited states have been calculated via the configuration interaction single level with a semiempirical Hamiltonian (intermediate neglect of differential overlap method, as parametrized by Zerner and co-workers). Further, two types of calculations have been performed for model systems containing single and double molecules of nCB. Furthermore, the dimer complexes during the different modes of molecular interactions have also been studied. The interaction energies of dimer complexes have been taken into consideration in order to investigate the most energetically stable configuration. These studies are helpful for understanding the role and flexibility of end chains, in particular, phase behavior and stability.

A Fortran 90 Hartree-Fock program for one-dimensional periodic π-conjugated systems using Pariser-Parr-Pople model

NASA Astrophysics Data System (ADS)

Kondayya, Gundra; Shukla, Alok

2012-03-01

Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of π-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, π-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as trans-polyacetylene, poly- para-phenylene, and armchair and zigzag graphene nanoribbons, in the infinite length limit. Program summaryProgram title: ppp_bulk.x Catalogue identifier: AEKW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 87 464 No. of bytes in distributed program, including test data, etc.: 2 046 933 Distribution format: tar.gz Programming language: Fortran 90 Computer: PCs and workstations Operating system: Linux, Code was developed and tested on various recent versions of 64-bit Fedora including Fedora 14 (kernel version 2.6.35.12-90). Classification: 7.3 External routines: This program needs to link with LAPACK/BLAS libraries compiled with the same compiler as the program. For the Intel Fortran Compiler we used the ACML library version 4.4.0, while for the gfortran compiler we used the libraries supplied with the Fedora distribution. Nature of problem: The electronic structure of one-dimensional periodic π-conjugated systems is an intense area of research at present because of the tremendous interest in the physics of conjugated polymers and graphene nanoribbons. The computer program described in this paper provides an efficient way of solving the Hartree-Fock equations for such systems within the P-P-P model. In addition to the Bloch orbitals, band structure, and the density of states, the program can also compute quantities such as the linear absorption spectrum, and the electro-absorption spectrum of these systems. Solution method: For a one-dimensional periodic π-conjugated system lying in the xy-plane, the single-particle Bloch orbitals are expressed as linear combinations of p-orbitals of individual atoms. Then using various parameters defining the P-P-P Hamiltonian, the Hartree-Fock equations are set up as a matrix eigenvalue problem in the k-space. Thereby, its solutions are obtained in a self-consistent manner, using the iterative diagonalizing technique at several k points. The band structure and the corresponding Bloch orbitals thus obtained are used to perform a variety of calculations such as the density of states, linear optical absorption spectrum, electro-absorption spectrum, etc. Running time: Most of the examples provided take only a few seconds to run. For a large system, however, depending on the system size, the run time may be a few minutes to a few hours.

Liquid Water from First Principles: Validation of Different Sampling Approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mundy, C J; Kuo, W; Siepmann, J

2004-05-20

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is foundmore » that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small fictitious mass in the microcanonical ensemble or by Nos{acute e}-Hoover thermostats in the canonical ensemble. Using the Becke-Lee-Yang-Parr exchange and correlation energy functionals and norm-conserving Troullier-Martins or Goedecker-Teter-Hutter pseudopotentials, simulations at a fixed density of 1.0 g/cm{sup 3} and a temperature close to 315 K yield a height of the first peak in the oxygen-oxygen radial distribution function of about 3.0, a classical constant-volume heat capacity of about 70 J K{sup -1} mol{sup -1}, and a self-diffusion constant of about 0.1 Angstroms{sup 2}/ps.« less

Theory of even-parity states and two-photon spectra of conjugated polymers

NASA Astrophysics Data System (ADS)

McWilliams, P. C. M.; Hayden, G. W.; Soos, Z. G.

1991-04-01

The two-photon absorption (TPA) spectrum of interacting π electrons in conjugated polymers is shown to be qualitatively different from any single-particle description, including the Hartree-Fock limit. Alternating transfer integrals t(1+/-δ) along the backbone lead to a weak TPA below the one-photon gap Eg for arbitrarily weak correlations at δ=0, for intermediate correlations at δ=0.07 in polyenes, and for strong correlations at any δ<1. More intense TPA is derived from two-electron transfer across Eg; this even-parity state shifts from 2Eg in single-particle theory to Eg in the limit of strong correlations in Hubbard models and is around 1.5Eg for Pariser-Parr-Pople (PPP) parameters. The PPP model, which accounts for one- and two-photon excitations of finite polyenes, is extended to even-parity states in polydiacetylenes (PDA's), polyacetylene (PA), and polysilanes (PS's). Previous experimental data for PDA and PS support both the strong TPA above Eg and weak TPA slightly below Eg for δ=0.15 in PDA and above Eg for δ~0.3 in PS. The strong TPA expected around 1.5Eg in isolated PA strands shifts to ~Eg due to interchain π-electron dispersion forces. TPA intensities in correlated states are shown to reflect both ionicity and mean-square charge separation. The even-parity states of conjugated polymers, like those of polyenes, show qualitatively different features associated with electron-electron correlations.

From information theory to quantitative description of steric effects.

PubMed

Alipour, Mojtaba; Safari, Zahra

2016-07-21

Immense efforts have been made in the literature to apply the information theory descriptors for investigating the electronic structure theory of various systems. In the present study, the information theoretic quantities, such as Fisher information, Shannon entropy, Onicescu information energy, and Ghosh-Berkowitz-Parr entropy, have been used to present a quantitative description for one of the most widely used concepts in chemistry, namely the steric effects. Taking the experimental steric scales for the different compounds as benchmark sets, there are reasonable linear relationships between the experimental scales of the steric effects and theoretical values of steric energies calculated from information theory functionals. Perusing the results obtained from the information theoretic quantities with the two representations of electron density and shape function, the Shannon entropy has the best performance for the purpose. On the one hand, the usefulness of considering the contributions of functional groups steric energies and geometries, and on the other hand, dissecting the effects of both global and local information measures simultaneously have also been explored. Furthermore, the utility of the information functionals for the description of steric effects in several chemical transformations, such as electrophilic and nucleophilic reactions and host-guest chemistry, has been analyzed. The functionals of information theory correlate remarkably with the stability of systems and experimental scales. Overall, these findings show that the information theoretic quantities can be introduced as quantitative measures of steric effects and provide further evidences of the quality of information theory toward helping theoreticians and experimentalists to interpret different problems in real systems.

Electronic excitations in finite and infinite polyenes

NASA Astrophysics Data System (ADS)

Tavan, Paul; Schulten, Klaus

1987-09-01

We study electronic excitations in long polyenes, i.e., in one-dimensional strongly correlated electron systems which are neither infinite nor small. The excitations are described within Hubbard and Pariser-Parr-Pople (PPP) models by means of a multiple-reference double-excitation expansion [P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986)]. We find that quantized ``transition'' momenta can be assigned to electronic excitations in finite chains. These momenta link excitation energies of finite chains to dispersion relations of infinite chains, i.e., they bridge the gap between finite and infinite systems. A key result is the following: Excitation energies E in polyenes with N carbon atoms are described very accurately by the formula Eβ=ΔEβ0+αβk(N)q, q=1,2,..., where β denotes the excitation class, ΔEβ0 the energy gap in the infinite system [αβk(N)>0], and k(N) the elementary transition momentum. The parameters ΔEβ0 and αβ are determined for covalent and ionic excitations in alternating and nonalternating polyenes. The covalent excitations are combinations of triplet excitations T, i.e., T, TT, TTT, . . . . The lowest singlet excitations in the infinite polyene, e.g., in polyacetylene or polydiacetylene, are TT states. Available evidence proves that these states can dissociate into separate triplets. The bond structure of TT states is that of a neutral soliton-antisoliton pair. The level density of TT states in long polyenes is high enough to allow dissociation into separate solitons.

Synthesis, characterization, cytotoxicity, cell cycle analysis of 3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea and quantum chemical analyses

NASA Astrophysics Data System (ADS)

Mushtaque, Md.; Avecilla, Fernando; Khan, Md. Shahzad; Hafeez, Zubair Bin; Rezvi, M. Moshahid A.; Srivastava, Anurag

2017-08-01

Thiourea derivative,3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea, was synthesized. The structure of the synthesized compound (3) was elucidated by IR, UV-visible, 1H NMR, mass Spectrometry, and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV, NBO analysis were performed by DFT with Becke-3-Lee-Yang- Parr (B3LYP) exchange-correlation functional in combination with 6-311++G(d,p) basis sets. It was observed experimentally and theoretically that compound (3) exhibited syn-anti-conformation around sulphur atom. The DNA-binding constant Kb was found 3.3 × 106 Lmol-1. The docking energy of compound (3) with 1BNA was found -6.2 kcal/mol. MTT-assay against HepG2 (IC50 = 140.39) and Siha (IC50 = 119.87 μM) cell lines revealed that compound (3) wasnon-toxic up to140.39 μM against HepG2 and 119.87 μM against Siha cells respectively. It was also found that compound (3) is non-toxic against normal human cell line HEK-293(IC50 = 148.67 μM). Cell cycle analyses displayed that treated HepG2 cells at 40 μM and 80 μM showed 65% and 70% arrest in G0/G1with respect to untreated controls (60%) and Siha cells at the same concentration displayed 59% and 65% arrest with respect to G0/G1 as compared to untreated control (45%).

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Colonization of steelhead in a natal stream after barrier removal

USGS Publications Warehouse

Weigel, Dana E.; Connolly, Patrick J.; Martens, Kyle D.; Powell, Madison S.

2013-01-01

Colonization of vacant habitats is an important process for supporting the long-term persistence of populations and species. We used a before–after experimental design to follow the process of colonization by steelhead Oncorhynchus mykiss (anadromous Rainbow Trout) at six monitoring sites in a natal stream, Beaver Creek, after the modification or removal of numerous stream passage barriers. Juvenile O. mykiss were collected at monitoring sites by using a backpack electrofisher. Passive integrated transponder tags and instream tag reading stations were used in combination with 16 microsatellite markers to determine the source, extent, and success of migrant O. mykiss after implementation of the barrier removal projects. Steelhead migrated into the study area during the first spawning season after passage was established. Hatchery steelhead, although comprising more than 80% of the adult returns to the Methow River basin, constituted a small proportion (23%) of the adult O. mykiss colonizing the study area. Adult steelhead and fluvial Rainbow Trout entered the stream during the first spawning season after barrier removal and were passing the uppermost tag reader (12 km upstream from the mouth) 3–4 years later. Parr that were tagged in Beaver Creek returned as adults, indicating establishment of the anadromous life history in the study area. Population genetic measures at the lower two monitoring sites (lower 4 km of Beaver Creek) significantly changed within one generation (4–5 years). Colonization and expansion of steelhead occurred more slowly than expected due to the low number of adults migrating into the study area.

Technology Solutions Case Study: Advanced Boiler Load Monitoring Controls, Chicago, Illinois

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2014-09-01

Most of Chicago’s older multifamily housing stock is heated by centrally metered steam or hydronic systems. The cost of heat is typically absorbed into the owner’s operating cost and is then passed to tenants. Central boilers typically have long service lifetimes; the incentive for retrofit system efficiency upgrades is greater than equipment replacement for the efficiency-minded owner. System improvements as the “low-hanging fruit” are familiar, from improved pipe insulation to aftermarket controls such as outdoor temperature reset (OTR) or lead/lag controllers for sites with multiple boilers. Beyond these initial system efficiency upgrades are an emerging class of Advanced Load Monitoringmore » (ALM) aftermarket controllers that dynamically respond to the boiler load, with claims of 10% to 30% of fuel savings over a heating season. In this project, the Building America team Partnership for Advanced Residential Retrofit (PARR) installed and monitored an ALM aftermarket controller, the M2G from Greffen Systems, at two Chicago area multifamily buildings with existing OTR control. Results show that energy savings depend on the degree to which boilers are oversized for their load, represented by cycling rates. Also, savings vary over the heating season with cycling rates, with greater savings observed in shoulder months. Over the monitoring period, oversized boilers at one site showed reductions in cycling and energy consumption in line with prior laboratory studies, while less oversized boilers at another site showed muted savings.« less

Short-time dynamics of 2-thiouracil in the light absorbing S{sub 2}(ππ{sup ∗}) state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Jie; Zhang, Teng-shuo; Xue, Jia-dan

2015-11-07

Ultrahigh quantum yields of intersystem crossing to the lowest triplet state T{sub 1} are observed for 2-thiouracils (2TU), which is in contrast to the natural uracils that predominantly exhibit ultrafast internal conversion to the ground state upon excitation to the singlet excited state. The intersystem crossing mechanism of 2TU has recently been investigated using second-order perturbation methods with a high-level complete-active space self-consistent field. Three competitive nonadiabatic pathways to the lowest triplet state T{sub 1} from the initially populated singlet excited state S{sub 2} were proposed. We investigate the initial decay dynamics of 2TU from the light absorbing excited statesmore » using resonance Raman spectroscopy, time-dependent wave-packet theory in the simple model, and complete-active space self-consistent field (CASSCF) and time dependent-Becke’s three-parameter exchange and correlation functional with the Lee-Yang-Parr correlation functional (TD-B3LYP) calculations. The obtained short-time structural dynamics in easy-to-visualize internal coordinates were compared with the CASSCF(16,11) predicted key nonadiabatic decay routes. Our results indicate that the predominant decay pathway initiated at the Franck-Condon region is toward the S{sub 2}/S{sub 1} conical intersection point and S{sub 2}T{sub 3} intersystem crossing point, but not toward the S{sub 2}T{sub 2} intersystem crossing point.« less

Building America Case Study: Advanced Boiler Load Monitoring Controllers, Chicago, Illinois (Fact Sheet)

DOE Office of Scientific and Technical Information (OSTI.GOV)

PARR

Beyond these initial system efficiency upgrades are an emerging class of Advanced Load Monitoring (ALM) aftermarket controllers that dynamically respond to the boiler load, with claims of 10% to 30% of fuel savings over a heating season. For hydronic boilers specifically, these devices perform load monitoring, with continuous measurement of supply and in some cases return water temperatures. Energy savings from these ALM controllers are derived from dynamic management of the boiler differential, where a microprocessor with memory of past boiler cycles prevents the boiler from firing for a period of time, to limit cycling losses and inefficient operation duringmore » perceived low load conditions. These differ from OTR controllers, which vary boiler setpoint temperatures with ambient conditions while maintaining a fixed differential. PARR installed and monitored the performance of one type of ALM controller, the M2G from Greffen Systems, at multifamily sites in the city of Chicago and its suburb Cary, IL, both with existing OTR control. Results show that energy savings depend on the degree to which boilers are over-sized for their load, represented by cycling rates. Also savings vary over the heating season with cycling rates, with greater savings observed in shoulder months. Over the monitoring period, over-sized boilers at one site showed reductions in cycling and energy consumption in line with prior laboratory studies, while less over-sized boilers at another site showed muted savings.« less

Self-Assembled Nano-energetic Gas Generators based on Bi2O3

NASA Astrophysics Data System (ADS)

Hobosyan, Mkhitar; Trevino, Tyler; Martirosyan, Karen

2012-10-01

Nanoenergetic Gas-Generators are formulations that rapidly release a large amount of gaseous products and generate a fast moving thermal wave. They are mainly based on thermite systems, which are pyrotechnic mixtures of metal powders (fuel- Al, Mg, etc.) and metal oxides (oxidizer, Bi2O3, Fe2O3, WO3, MoO3 etc.) that can generate an exothermic oxidation-reduction reaction referred to as a thermite reaction. A thermite reaction releases a large amount of energy and can generate rapidly extremely high temperatures. The intimate contact between the fuel and oxidizer can be enhanced by use of nano instead of micro particles. The contact area between oxidizer and metal particles depends from method of mixture preparation. In this work we utilize the self-assembly processes, which use the electrostatic forces to produce ordered and self-organized binary systems. In this process the intimate contact significantly enhances and gives the ability to build an energetic material in molecular level, which is crucial for thepressure discharge efficiency of nano-thermites. The DTA-TGA, Zeta-size analysis and FTIR technique were performed to characterize the Bi2O3 particles. The self-assembly of Aluminum and Bi2O3 was conducted in sonic bath with appropriate solvents and linkers. The resultant thermite pressure discharge values were tested in modified Parr reactor. In general, the self-assembled thermites give much higher-pressure discharge values than the thermites prepared with conventional roll-mixing technique.

Dynamics of exciton transfer in coupled polymer chains.

PubMed

Zhang, Y L; Liu, X J; Sun, Z; An, Z

2013-05-07

The dynamics of singlet and triplet exciton transfer in coupled polymer chains are investigated within the Su-Schrieffer-Heeger+Pariser-Parr-Pople model including both electron-phonon (e-p) coupling and electron-electron (e-e) interactions, using a multi-configurational time-dependent Hartree-Fock dynamic method. In order to explain the processes involved, the effects of on-site and long-range e-e interactions on the locality of the singlet and triplet excitons are first investigated on an isolated chain. It is found that the locality of the singlet exciton decreases, while the locality of the triplet exciton increases with an increase in the on-site e-e interactions. On the other hand, an increase in the long-range e-e interaction results in a more localized singlet exciton and triplet exciton. In coupled polymer chains, we then quantitatively show the yields of singlet and triplet exciton transfer products under the same interchain coupling. It is found that the yield of singlet interchain excitons is much higher than that of triplet interchain excitons, that is to say, singlet exciton transfer is significantly easier than that for triplet excitons. This results from the fact that the singlet exciton is more delocalized than the triplet exciton. In addition, hopping of electrons with opposite spins between the coupled chains can facilitate the transfer of singlet excitons. The results are of great significance for understanding the photoelectric conversion process and developing high-power organic optoelectronic applications.

Silver spoons in the rough: can environmental enrichment improve survival of hatchery Atlantic salmon Salmo salar in the wild?

PubMed

Roberts, L J; Taylor, J; Gough, P J; Forman, D W; Garcia de Leaniz, C

2014-12-01

This study tested the 'silver spoon' hypothesis which posits that individuals that develop under favourable conditions should enjoy a fitness advantage later in life because they are more likely to recognize and settle in high-quality habitats. Atlantic salmon Salmo salar of two age classes (0+ and 1+ years) were reared in environmentally enriched or standard hatchery tanks for a short period (c. 10 weeks), were then released into a natural river and sampled on repeated occasions to test for silver-spoon effects. Compared with controls, enriched fish had a 6.4% higher recapture rate and settled in higher velocity habitats when they were stocked as 0+ year fry, but not when they were stocked as 1+ year parr. The opportunity for selection was generally higher for environmentally enriched fish than for controls, and also higher for 0+ than for 1+ year fish. Selection favoured individuals with high condition factor, extensive fat reserves and longer than average pectoral fins in both age classes but favoured a small body size in 1+ year and a large body size in 0+ year releases. Stomach analysis showed that enriched fish ate more, and adapted quicker to natural prey than controls. These results provide support for silver-spoon effects in fish and indicate that enrichment can improve post-release performance in conservation programmes, but seemingly only if fish are not kept in captivity for too long. © 2014 The Fisheries Society of the British Isles.

Molecular Epidemiology of Mutations in Antimicrobial Resistance Loci of Pseudomonas aeruginosa Isolates from Airways of Cystic Fibrosis Patients.

PubMed

Greipel, Leonie; Fischer, Sebastian; Klockgether, Jens; Dorda, Marie; Mielke, Samira; Wiehlmann, Lutz; Cramer, Nina; Tümmler, Burkhard

2016-11-01

The chronic airway infections with Pseudomonas aeruginosa in people with cystic fibrosis (CF) are treated with aerosolized antibiotics, oral fluoroquinolones, and/or intravenous combination therapy with aminoglycosides and β-lactam antibiotics. An international strain collection of 361 P. aeruginosa isolates from 258 CF patients seen at 30 CF clinics was examined for mutations in 17 antimicrobial susceptibility and resistance loci that had been identified as hot spots of mutation by genome sequencing of serial isolates from a single CF clinic. Combinatorial amplicon sequencing of pooled PCR products identified 1,112 sequence variants that were not present in the genomes of representative strains of the 20 most common clones of the global P. aeruginosa population. A high frequency of singular coding variants was seen in spuE, mexA, gyrA, rpoB, fusA1, mexZ, mexY, oprD, ampD, parR, parS, and envZ (amgS), reflecting the pressure upon P. aeruginosa in lungs of CF patients to generate novel protein variants. The proportion of nonneutral amino acid exchanges was high. Of the 17 loci, mexA, mexZ, and pagL were most frequently affected by independent stop mutations. Private and de novo mutations seem to play a pivotal role in the response of P. aeruginosa populations to the antimicrobial load and the individual CF host. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

"9Combustion safety is an important step in the process of upgrading homes for energy efficiency. There are several approaches used by field practitioners, but researchers have indicated that the test procedures in use are complex to implement and provide too many false positives. Field failures often mean that the house is not upgraded until after remediation or not at all, if not include in the program. In this report the PARR and NorthernSTAR DOE Building America Teams provide a simplified test procedure that is easier to implement and should produce fewer false positives. A survey of state weatherization agencies onmore » combustion safety issues, details of a field data collection instrumentation package, summary of data collected over seven months, data analysis and results are included. The project provides several key results. State weatherization agencies do not generally track combustion safety failures, the data from those that do suggest that there is little actual evidence that combustion safety failures due to spillage from non-dryer exhaust are common and that only a very small number of homes are subject to the failures. The project team collected field data on 11 houses in 2015. Of these homes, two houses that demonstrated prolonged and excessive spillage were also the only two with venting systems out of compliance with the National Fuel Gas Code. The remaining homes experienced spillage that only occasionally extended beyond the first minute of operation. Combustion zone depressurization, outdoor temperature, and operation of individual fans all provide statistically significant predictors of spillage.« less

Photoperiod control of downstream movements of Atlantic salmon Salmo salar smolts

USGS Publications Warehouse

Zydlewski, Gayle B.; Stich, Daniel S.; McCormick, Stephen D.

2014-01-01

This study provides the first direct observations that photoperiod controls the initiation of downstream movement in Atlantic salmon Salmo salar smolts. Under simulated natural day length (LDN) conditions and seasonal increases in temperature, smolts increased their downstream movements five-fold for a period of 1 month in late spring. Under the same conditions, parr did not show changes in downstream movement behaviour. When given a shortened day length (10L:14D) beginning in late winter, smolts did not increase the number of downstream movements. An early increase in day length (16L:8D) in late winter resulted in earlier initiation and termination of downstream movements compared to the LDN group. Physiological status and behaviour were related but not completely coincident: gill Na+/K+-ATPase activity increased in all treatments and thyroid hormone was elevated prior to movement in 16L:8D treatment. The most parsimonious model describing downstream movement of smolts included synergistic effects of photoperiod treatment and temperature, indicating that peak movements occurred at colder temperatures in the 16L:8D treatment than in LDN, and temperature did not influence movement of smolts in the 10L:14D treatment. The complicated interactions of photoperiod and temperature are not surprising since many organisms have evolved to rely on correlations among environmental cues and windows of opportunity to time behaviours associated with life-history transitions. These complicated interactions, however, have serious implications for phenological adjustments and persistence ofS. salar populations in response to climate change.

NSAIDs as potential treatment option for preventing amyloid β toxicity in Alzheimer's disease: an investigation by docking, molecular dynamics, and DFT studies.

PubMed

Azam, Faizul; Alabdullah, Nada Hussin; Ehmedat, Hadeel Mohammed; Abulifa, Abdullah Ramadan; Taban, Ismail; Upadhyayula, Sreedevi

2018-06-01

Aggregation of amyloid beta (Aβ) protein considered as one of contributors in development of Alzheimer's disease (AD). Several investigations have identified the importance of non-steroidal anti-inflammatory drugs (NSAIDs) as Aβ aggregation inhibitors. Here, we have examined the binding interactions of 24 NSAIDs belonging to eight different classes, with Aβ fibrils by exploiting docking and molecular dynamics studies. Minimum energy conformation of the docked NSAIDs were further optimized by density functional theory (DFT) employing Becke's three-parameter hybrid model, Lee-Yang-Parr (B3LYP) correlation functional method. DFT-based global reactivity descriptors, such as electron affinity, hardness, softness, chemical potential, electronegativity, and electrophilicity index were calculated to inspect the expediency of these descriptors for understanding the reactive nature and sites of the molecules. Few selected NSAID-Aβ fibrils complexes were subjected to molecular dynamics simulation to illustrate the stability of these complexes and the most prominent interactions during the simulated trajectory. All of the NSAIDs exhibited potential activity against Aβ fibrils in terms of predicted binding affinity. Sulindac was found to be the most active compound underscoring the contribution of indene methylene substitution, whereas acetaminophen was observed as least active NSAID. General structural requirements for interaction of NSAIDs with Aβ fibril include: aryl/heteroaryl aromatic moiety connected through a linker of 1-2 atoms to a distal aromatic group. Considering these structural requirements and electronic features, new potent agents can be designed and developed as potential Aβ fibril inhibitors for the treatment of AD.

Elevated streamflows increase dam passage by juvenile coho salmon during winter: Implications of climate change in the Pacific Northwest

USGS Publications Warehouse

Kock, Tobias J.; Liedtke, Theresa L.; Rondorf, Dennis W.; Serl, John D.; Kohn, Mike; Bumbaco, Karin A.

2012-01-01

A 4-year evaluation was conducted to determine the proportion of juvenile coho salmon Oncorhynchus kisutch passing Cowlitz Falls Dam, on the Cowlitz River, Washington, during winter. River and reservoir populations of coho salmon parr were monitored using radiotelemetry to determine if streamflow increases resulted in increased downstream movement and dam passage. This was of interest because fish that pass downstream of Cowlitz Falls Dam become landlocked in Riffe Lake and are lost to the anadromous population. Higher proportions of reservoir-released fish (0.391-0.480) passed Cowlitz Falls Dam than did river-released fish (0.037-0.119). Event-time analyses demonstrated that streamflow increases were important predictors of dam passage rates during the study. The estimated effect of increasing streamflows on the risk of dam passage varied annually and ranged from 9% to 75% for every 28.3 m3/s increase in streamflow. These results have current management implications because they demonstrate the significance of dam passage by juvenile coho salmon during winter months when juvenile fish collection facilities are typically not operating. The results also have future management implications because climate change predictions suggest that peak streamflow timing for many watersheds in the Pacific Northwest will shift from late spring and early summer to winter. Increased occurrence of intense winter flood events is also expected. Our results demonstrate that juvenile coho salmon respond readily to streamflow increases and initiate downstream movements during winter months, which could result in increased passage at dams during these periods if climate change predictions are realized in the coming decades.

Magnetic properties and core electron binding energies of liquid water

NASA Astrophysics Data System (ADS)

Galamba, N.; Cabral, Benedito J. C.

2018-01-01

The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

Using C to build a satellite scheduling expert system: Examples from the Explorer platform planning system

NASA Technical Reports Server (NTRS)

Mclean, David R.; Tuchman, Alan; Potter, William J.

1991-01-01

Recently, many expert systems were developed in a LISP environment and then ported to the real world C environment before the final system is delivered. This situation may require that the entire system be completely rewritten in C and may actually result in a system which is put together as quickly as possible with little regard for maintainability and further evolution. With the introduction of high performance UNIX and X-windows based workstations, a great deal of the advantages of developing a first system in the LISP environment have become questionable. A C-based AI development effort is described which is based on a software tools approach with emphasis on reusability and maintainability of code. The discussion starts with simple examples of how list processing can easily be implemented in C and then proceeds to the implementations of frames and objects which use dynamic memory allocation. The implementation of procedures which use depth first search, constraint propagation, context switching and a blackboard-like simulation environment are described. Techniques for managing the complexity of C-based AI software are noted, especially the object-oriented techniques of data encapsulation and incremental development. Finally, all these concepts are put together by describing the components of planning software called the Planning And Resource Reasoning (PARR) shell. This shell was successfully utilized for scheduling services of the Tracking and Data Relay Satellite System for the Earth Radiation Budget Satellite since May 1987 and will be used for operations scheduling of the Explorer Platform in November 1991.

Triumph of hope over experience: learning from interventions to reduce avoidable hospital admissions identified through an Academic Health and Social Care Network.

PubMed

Woodhams, Victoria; de Lusignan, Simon; Mughal, Shakeel; Head, Graham; Debar, Safia; Desombre, Terry; Hilton, Sean; Al Sharifi, Houda

2012-06-10

Internationally health services are facing increasing demands due to new and more expensive health technologies and treatments, coupled with the needs of an ageing population. Reducing avoidable use of expensive secondary care services, especially high cost admissions where no procedure is carried out, has become a focus for the commissioners of healthcare. We set out to identify, evaluate and share learning about interventions to reduce avoidable hospital admission across a regional Academic Health and Social Care Network (AHSN). We conducted a service evaluation identifying initiatives that had taken place across the AHSN. This comprised a literature review, case studies, and two workshops. We identified three types of intervention: pre-hospital; within the emergency department (ED); and post-admission evaluation of appropriateness. Pre-hospital interventions included the use of predictive modelling tools (PARR - Patients at risk of readmission and ACG - Adjusted Clinical Groups) sometimes supported by community matrons or virtual wards. GP-advisers and outreach nurses were employed within the ED. The principal post-hoc interventions were the audit of records in primary care or the application of the Appropriateness Evaluation Protocol (AEP) within the admission ward. Overall there was a shortage of independent evaluation and limited evidence that each intervention had an impact on rates of admission. Despite the frequency and cost of emergency admission there has been little independent evaluation of interventions to reduce avoidable admission. Commissioners of healthcare should consider interventions at all stages of the admission pathway, including regular audit, to ensure admission thresholds don't change.

Common Data Servers as a Foundation for Specialized Services

NASA Astrophysics Data System (ADS)

Burger, E. F.; Schweitzer, R.; O'Brien, K.; Manke, A. B.; Smith, K. M.

2017-12-01

NOAA's Pacific Marine Environmental Laboratory (PMEL) hosts a broad range of research efforts that span many scientific and environmental research disciplines. Many of these research projects have their own data streams that are as diverse as the research. Data are collected using various platforms, including innovative new platforms such as Saildrones and autonomous profilers. With its requirements for public access to federally funded research results and data, the 2013 White House Office of Science and Technology memo on Public Access to Research Results (PARR) changed the data landscape for Federal agencies. In 2015, with support from the PMEL Director, the PMEL Science Data Integration Group (SDIG) initiated a multi-year effort to formulate and implement an integrated data-management strategy for PMEL research efforts. The PMEL integrated data management strategy will provide data access, visualization and some archive services to PMEL data and use existing and proven frameworks for this capability. In addition to these foundational data services, these data access and visualization frameworks are also leveraged to provide enhanced services to scientists. One enhanced service developed is a data management "dashboard". This application provides scientists with a snapshot of their data assets, access to these data, a map view of data locations, and information on the archival status. Ideally, information on the dashboard continually updates to accurately reflect the project's data asset status. This poster explains how frameworks such as ERDDAP and LAS were used as a foundation for the development of custom services, as well as an explanation of the PMEL data management dashboard functionality. We will also highlight accomplishments of the PMEL Integrated data management strategy implementation.

Combustion Safety Simplified Test Protocol Field Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brand, L; Cautley, D.; Bohac, D.

2015-11-05

"9Combustions safety is an important step in the process of upgrading homes for energy efficiency. There are several approaches used by field practitioners, but researchers have indicated that the test procedures in use are complex to implement and provide too many false positives. Field failures often mean that the house is not upgraded until after remediation or not at all, if not include in the program. In this report the PARR and NorthernSTAR DOE Building America Teams provide a simplified test procedure that is easier to implement and should produce fewer false positives. A survey of state weatherization agencies onmore » combustion safety issues, details of a field data collection instrumentation package, summary of data collected over seven months, data analysis and results are included. The project provides several key results. State weatherization agencies do not generally track combustion safety failures, the data from those that do suggest that there is little actual evidence that combustion safety failures due to spillage from non-dryer exhaust are common and that only a very small number of homes are subject to the failures. The project team collected field data on 11 houses in 2015. Of these homes, two houses that demonstrated prolonged and excessive spillage were also the only two with venting systems out of compliance with the National Fuel Gas Code. The remaining homes experienced spillage that only occasionally extended beyond the first minute of operation. Combustion zone depressurization, outdoor temperature, and operation of individual fans all provide statistically significant predictors of spillage.« less

Podocotyle nimoyi n. sp. (Digenea: Opecoelidae: Plagioporinae) and a re-description of Podocotyle pearsei Manter, 1934 from five species of deep-sea macrourids from the Gulf of Mexico and Caribbean Sea.

PubMed

Blend, Charles K; Dronen, Norman O; Armstrong, Howard W

2016-06-02

Two rare species of Podocotyle Dujardin, 1845 (Digenea: Opecoelidae) parasitizing five macrourid species inhabiting the deep waters of the northeastern Gulf of Mexico and Caribbean Sea off Panama are described. Podocotyle nimoyi n. sp. was found in the intestine of the pugnose grenadier, Sphagemacrurus grenadae (Parr), and the common Atlantic grenadier, Nezumia aequalis (Günther) (Gadiformes: Macrouridae), at depths of 534-995 m in the Northeast Gulf of Mexico off Florida and represents the fifth species of Podocotyle endemic to the deep sea. Podocotyle pearsei Manter, 1934, was re-described from the intestine of the bullseye grenadier, Bathygadus macrops Goode & Bean, the doublethread grenadier, Gadomus arcuatus (Goode & Bean), and the western softhead grenadier, Malacocephalus occidentalis Goode & Bean (Gadiformes: Macrouridae), collected from 591-728 m depths in the Northeast Gulf of Mexico off Florida and the Caribbean Sea off Panama. The following new host records are established: P. nimoyi n. sp. is the third parasite species known from S. grenadae and the first digenean species reported from this host; P. nimoyi n. sp. is the first reported species of Podocotyle parasitizing N. aequalis; and this is the first report of P. pearsei or any representative of the genus Podocotyle infecting B. macrops, G. arcuatus and M. occidentalis. A listing of all digenean parasites previously reported from the five macrourid species examined herein is given and some observations are made about Podocotyle in the deep sea.

Alteration of thyroid hormone concentrations in juvenile Chinook salmon (Oncorhynchus tshawytscha) exposed to polybrominated diphenyl ethers, BDE-47 and BDE-99.

PubMed

Arkoosh, Mary R; Van Gaest, Ahna L; Strickland, Stacy A; Hutchinson, Greg P; Krupkin, Alex B; Dietrich, Joseph P

2017-03-01

Polybrominated diphenyl ethers (PBDEs) have been used as flame-retardants in consumer products and are currently detected in salmon globally. The two most predominant PBDE congeners found in salmon are BDE-47 (2,2',4,4'-tetrabromodiphenyl ether) and BDE-99 (2,2',4,4',5-pentabromodiphenyl ether). In the present study, groups of juvenile Pacific Chinook salmon were fed five environmentally relevant concentrations of either BDE-47 (0.3-552 ng total PBDEs/g food), BDE-99 (0.3-580 ng total PBDEs/g food), or nearly equal mixtures of both congeners (0.7-690 ng total PBDEs/g food) for 39-40 days. The concentrations of circulating total thyroid hormones, thyroxine (T 4 ) and 3,5,3'-triiodothyronine (T 3 ), were measured using a hormone-specific time-resolved fluoroimmunoassay to determine if PBDE exposure disrupts the hypothalamic-pituitary-thyroid endocrine axis. The concentrations of both circulating T 4 and T 3 were altered in juvenile salmon by dietary uptake of BDE-99. Exposure to BDE-47 did not alter either T 3 or T 4 circulating hormone concentrations. However, exposure to a mixture of BDE-47 and BDE-99 reduced T 3 in fish with lower concentrations of total whole body PBDEs than with either congener alone at equivalent PBDE whole body concentrations. Accordingly, the disruption of PBDEs on circulating thyroid hormone concentrations has the potential to impact a number of critical functions in juvenile salmon including growth, parr-smolt transformation, and immunological processes. Published by Elsevier Ltd.

Development of a subunit vaccine for infectious pancreatic necrosis virus using a baculovirus insect/larvae system

USGS Publications Warehouse

Shivappa, R.B.; McAllister, P.E.; Edwards, G.H.; Santi, N.; Evensen, O.; Vakharia, V.N.; ,

2005-01-01

Various attempts to develop a vaccine against infectious pancreatic necrosis virus (IPNV) have not yielded consistent results. Thus, at present, no commercial vaccine is available that can be used with confidence to immunize fry of salmon and trout. We generated a cDNA clone of the large genome segment A of an IPNV Sp strain and expressed all structural protein genes in insect cells and larvae using a baculovirus expression system. Green fluorescent protein was also co-expressed as a reporter molecule. High yields of IPNV proteins were obtained and the structural proteins self assembled to form virus-like particles (VLPs). We tested the immunogenicity of the putative VLP antigen in immersion vaccine experiments (two concentrations) in rainbow trout (Oncorhynchus mykiss) fry, and by intraperitoneal immunisation of Atlantic salmon (Salmo salar) pre-smolts using an oil adjuvant formulation. Rainbow trout were challenged by immersion using either the Sp or the VR-299 strain of IPNV two or three weeks post-vaccination, while Atlantic salmon were bath challenged with Sp strain after two months, after parr-smolt transformation. In the rainbow trout fry challenged two weeks post-immunization, cumulative mortality rates three weeks post challenge were 14 % in the fry that had received the highest dose versus 8 % in the control groups. No indication of protection was seen in repeated trials using a lower dose of antigen and challenge three weeks post-immunisation. The cumulative mortality rate of intraperitoneally immunised Atlantic salmon post-smolts four weeks post challenge was lower (56 %) than in the control fish (77 %), showing a dose-response pattern.

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.

PubMed

Wu, Zemin; Rong, Chunying; Lu, Tian; Ayers, Paul W; Liu, Shubin

2015-10-28

As a continuation of our recent efforts to quantify chemical reactivity with quantities from the information-theoretic approach within the framework of density functional reactivity theory, the effectiveness of applying these quantities to quantify electrophilicity for the bimolecular nucleophilic substitution (SN2) reactions in both gas phase and aqueous solvent is presented in this work. We examined a total of 21 self-exchange SN2 reactions for the compound with the general chemical formula of R1R2R3C-F, where R1, R2, and R3 represent substituting alkyl groups such as -H, -CH3, -C2H5, -C3H7, and -C4H9 in both gas and solvent phases. Our findings confirm that scaling properties for information-theoretic quantities found elsewhere are still valid. It has also been verified that the barrier height has the strongest correlation with the electrostatic interaction, but the contributions from the exchange-correlation and steric effects, though less significant, are indispensable. We additionally unveiled that the barrier height of these SN2 reactions can reliably be predicted not only by the Hirshfeld charge and information gain at the regioselective carbon atom, as previously reported by us for other systems, but also by other information-theoretic descriptors such as Shannon entropy, Fisher information, and Ghosh-Berkowitz-Parr entropy on the same atom. These new findings provide further insights for the better understanding of the factors impacting the chemical reactivity of this vastly important category of chemical transformations.

Stable isotope analyses on archived fish scales reveal the long-term effect of nitrogen loads on carbon cycling in rivers.

PubMed

Roussel, Jean-Marc; Perrier, Charles; Erkinaro, Jaakko; Niemelä, Eero; Cunjak, Richard A; Huteau, Dominique; Riera, Pascal

2014-02-01

Stable isotope analysis of organic matter in sediment records has long been used to track historical changes in productivity and carbon cycling in marine and lacustrine ecosystems. While flow dynamics preclude stratigraphic measurements of riverine sediments, such retrospective analysis is important for understanding biogeochemical cycling in running waters. Unique collections of riverine fish scales were used to analyse δ(15) N and δ(13) C variations in the food web of two European rivers that experience different degrees of anthropogenic pressure. Over the past four decades, dissolved inorganic N loading remained low and constant in the Teno River (70°N, Finland); in contrast, N loading increased fourfold in the Scorff River (47°N, France) over the same period. Archived scales of Atlantic salmon parr, a riverine life-stage that feeds on aquatic invertebrates, revealed high δ(15) N values in the Scorff River reflecting anthropogenic N inputs to that riverine environment. A strong correlation between dissolved inorganic N loads and δ(13) C values in fish scales was observed in the Scorff River, whereas no trend was found in the Teno River. This result suggests that anthropogenic N-nutrients enhanced atmospheric C uptake by primary producers and its transfer to fish. Our results illustrate for the first time that, as for lakes and marine ecosystems, historical changes in anthropogenic N loading can affect C cycling in riverine food webs, and confirm the long-term interactions between N and C biogeochemical cycles in running waters. © 2013 John Wiley & Sons Ltd.

Migratory Behavior and Physiological Development as Potential Determinants of Life History Diversity in Fall Chinook Salmon in the Clearwater River

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tiffan, Kenneth F.; Kock, Tobias J.; Connor, William P.

We studied the influence of behavior, water velocity, and physiological development on the downstream movement of subyearling fall Chinook Salmon Oncorhynchus tshawytscha in free-flowing and impounded reaches of the Clearwater and Snake rivers as potential mechanisms that might explain life history diversity in this stock. Movement rates and the percentage of radio-tagged fish that moved faster than the average current velocity were highest in the free-flowing Clearwater River compared to impounded reaches. This provided support for our hypothesis that water velocity is a primary determinant of downstream movement regardless of a fish’s physiological development. In contrast, movement rates slowed andmore » detections became fewer in impounded reaches where velocities were much lower. The percentage of fish that moved faster than the average current velocity continued to decline and reached zero in the lower-most reach of Lower Granite Reservoir suggesting that behavioral disposition to move downstream was low. These findings contrast those of a similar, previous study of Snake River subyearlings in spite of hydrodynamic conditions being similar. Physiological differences between Snake and Clearwater river migrants shed light on this disparity. Subyearlings from the Clearwater River were parr-like in their development and never showed an increase in gill Na+/K+-ATPase activity as did smolts from the Snake River. The later emergence timing and cooler rearing temperatures in the Clearwater River may suppress normal physiological development that causes many fish to delay downstream movement and adopt a yearling life history strategy.« less

Tucannon River Spring Chinook Salmon Captive Broodstock Program, Annual Report 2002.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gallinat, Michael; Varney, Michelle

2003-05-01

This report summarizes the objectives, tasks, and accomplishments of the Tucannon River Spring Chinook Captive Broodstock Program during 2002. The WDFW initiated a captive broodstock program in 1997. The overall goal of the Tucannon River captive broodstock program is for the short-term, and eventually long-term, rebuilding of the Tucannon River spring chinook salmon run, with the hope that natural production will sustain itself. The project goal is to rear captive salmon selected from the supplementation program to adults, spawn them, rear their progeny, and release approximately 150,000 smolts annually into the Tucannon River between 2003-2007. These smolt releases, in combinationmore » with the current hatchery supplementation program (132,000 smolts) and wild production, are expected to produce 600-700 returning adult spring chinook to the Tucannon River each year from 2005-2010. The captive broodstock program collected fish from five (1997-2001) brood years (BY). As of January 1, 2003, WDFW has approximately 11 BY 1998, 194 BY 1999, 314 BY 2000, 447 BY 2001, and 300 BY 2002 (for extra males) fish on hand at LFH. The 2002 eggtake from the 1997 brood year (Age 5) was 13,176 eggs from 10 ripe females. Egg survival was 22%. Mean fecundity based on the 5 fully spawned females was 1,803 eggs/female. The 2002 eggtake from the 1998 brood year (Age 4) was 143,709 eggs from 93 ripe females. Egg survival was 29%. Mean fecundity based on the 81 fully spawned females was 1,650 eggs/female. The 2002 eggtake from the 1999 brood year (Age 3) was 19,659 eggs from 18 ripe females. Egg survival was 55%. Mean fecundity based on the 18 fully spawned fish was 1,092 eggs/female. The total 2002 eggtake from the captive brood program was 176,544 eggs. A total of 120,833 dead eggs (68%) were removed with 55,711 live eggs remaining for the program. As of May 1, 2003 we had 46,417 BY 2002 captive brood progeny on hand A total of 20,592 excess BY 01 fish were marked as parr (AD/CWT) and released during May 2002 into the Tucannon River (rkm 40-45). This allowed us to stay within our maximum allowed number (150,000) of smolts released. On August 20, 97 (21 1998 BY and 76 1999 BY) adult captive broodstock were determined to be in excess of eggtake goals and were outplanted into the Tucannon River at Panjab Bridge (rkm 74.5). Released fish were tagged with Monel jaw tags and radio transmitters were inserted into ten females for tracking and monitoring. Due to the low frequency of natural spawning by released fish, high mortality due to predation and illegal harvest, and high egg mortality in the hatchery during 2002, priority will be to release excess progeny as parr to stay within smolt release goals rather than release excess captive broodstock as adults. During April 2003, WDFW volitionally released 140,396 BY 2001 captive broodstock progeny smolts from Curl Lake Acclimation Pond into the Tucannon River. These fish were marked with agency-only wire tags and no fin clips in order to differentiate them from the supplementation fish (CWT/Right Red VIE/No Finclip). A total of 1,007 captive brood progeny smolts were PIT tagged to compare their outmigration with smolts from the supplementation program (1,010 tagged). Monitoring their survival and future releases to adult returns, along with future natural production levels, will determine the success or failure of this captive broodstock program.« less

Aqueous exposure to 4-nonylphenol and 17β-estradiol increases stress sensitivity and disrupts ion regulatory ability of juvenile atlantic salmon

USGS Publications Warehouse

Lerner, Darrren T.; Bjornsson, Bjorn Thrandur; McCormick, Stephen D.

2007-01-01

Population declines of wild Atlantic salmon have been attributed to an array of anthropogenic disturbances, including dams, commercial and recreational fishing, habitat loss, and pollution. Environmental contaminants in particular, can act as environmental stressors on fish, typically causing disruption of ion homeostasis due to their close association with the aquatic environment. To examine the effects of the xenoestrogen 4-nonylphenol (NP) or 17β-estradiol (E2) on stress sensitivity and ion regulation, we exposed juvenile Atlantic salmon continuously for 21 d to either 10 or 100 μg/L NP (NP-L or NP-H), 2 μg/L E2 (positive control), or vehicle control during the parr-smolt transformation in April. After treatment, fish were sampled in freshwater (FW), transferred to 30‰ seawater (SW) for 24 h, or subjected to a handling stress. Estradiol and NP-H increased plasma vitellogenin in males and females, and E2 increased gonadosomatic index only in males. In FW, E2 reduced sodium potassium–activated adenosine triphosphatase activity as well as plasma levels of growth hormone, insulin-like growth factor I, and triiodothyronine. Both E2 and NP-H reduced plasma sodium in FW and increased plasma chloride in SW. Plasma Cortisol levels pre- and poststressor were significantly elevated by all treatments relative to controls, but only E2 increased plasma glucose before and after the stressor. These results indicate that exposure of anadromous salmonids to environmental estrogens heightens sensitivity to external stressors, impairs ion regulation in both FW and SW, and disrupts endocrine pathways critical for smolt development.

Plasma insulin-like growth factor-I concentrations in yearling chinook salmon (Oncorhynchus tshawytscha) migrating from the Snake River Basin, USA

USGS Publications Warehouse

Congleton, J.L.; Biga, P.R.; Peterson, B.C.

2003-01-01

During the parr-to-smolt transformation (smoltification) of juvenile salmonids, preadaptive changes in osmoregulatory and ionoregulatory ability are regulated in part by the growth hormone (GH)/insulin-like growth factor-I (IGF-I) axis. If food intake is sufficient, plasma IGF-I increases during smoltification. On the other hand, plasma IGF-I typically decreases in fasting fish and other vertebrate animals. Because food availability is limited for juvenile salmonids undertaking an extended 6- to 12-week spring migration to and through the Snake-Columbia River hydropower system (northwestern USA), IGF-I concentrations might be expected to decrease, potentially compromising seawater tolerance. To address this possibility, yearling chinook salmon Oncorhynchus tshawytscha reared in three Snake River Basin hatcheries were sampled before release and at two downstream dams. Dry masses of migrating fish either did not increase during the migration (in 2000, an average-flow year), or decreased significantly (in 2001, a low-flow year). In both years, plasma IGF-I levels were significantly higher (1.6-fold in 2000, 3.7-fold in 2001) for fish sampled at the last dam on the lower Columbia River than for fish sampled prior to release. Plasma IGF-I concentrations in migrating fish may, nonetheless, have been nutritionally down-regulated to some degree, because plasma IGF-I concentrations in juvenile chinook salmon captured at a Snake River dam and transported to the laboratory increased in fed groups, but decreased in unfed groups. The ability of migrating smolts to maintain relatively elevated IGF-I levels despite restricted food intake and loss of body mass is likely related to smoltification-associated changes in hormonal balance. ?? 2004 Kluwer Academic Publishers.

Temperature influence on the development and loss of seawater tolerance in two fast-growing strains of Atlantic salmon

USGS Publications Warehouse

Handeland, S.O.; Wilkinson, E.; Sveinsbo, B.; McCormick, S.D.; Stefansson, S.O.

2004-01-01

Development of hypo-osmoregulatory ability, gill Na+,K +-ATPase activity, condition factor and growth in Atlantic salmon during parr-smolt transformation was studied in a 2??3 factorial design with three temperatures (12.0, 8.9??C and ambient, 2.4-11.9??C, mean: 6.0??C) and two farmed strains of smolts (Mowi and AquaGen). The development of hypo-osmoregulatory ability and gill Na+,K+-ATPase activity were significantly influenced by freshwater temperature. In smolts raised at 12.0??C, maximum gill Na+,K+-ATPase activity was reached in late April, compared with late May and mid-June in the 8.9??C and ambient groups, respectively. In all groups, peak gill Na+,K +-ATPase activity was seen 350 degree days (d??C) after the onset of the smolt-related increase in enzyme activity (30 March) The period of high enzyme activity (>90% of maximum) lasted approximately 250 d??C. No distinct peak level in gill Na+,K+-ATPase activity was seen in the AquaGen strain at ambient temperature. Elevated temperatures also accelerated the loss of hypo-osmoregulatory capacity. In all groups, gill Na+,K+-ATPase activity reached pre-smolt levels approximately 500 d??C after the calculated peak level. Growth rate in freshwater was influenced by strain, temperature and their interaction, with the Mowi strain showing a higher growth rate than the AquaGen strain at 8.9??C and ambient temperatures. Following transfer to seawater, a higher growth rate was recorded in smolts from the Mowi strain than the AquaGen strain from the ambient temperature regime. Temperature influences the development and loss of smolt characteristics in both strains, and has long-term effects on post-smolt performance in seawater. ?? 2004 Elsevier B.V. All rights reserved.

Radical-molecule reaction C3H+H2O: a mechanistic study.

PubMed

Dong, Hao; Ding, Yi-Hong; Sun, Chia-Chung

2005-02-08

Despite the importance of the C(3)H radical in both combustion and interstellar space, the reactions of C(3)H toward stable molecules have never been studied. In this paper, we report our detailed mechanistic study on the radical-molecule reaction C(3)H+H(2)O at the Becke's three parameter Lee-Yang-Parr-B3LYP6-311G(d,p) and coupled cluster with single, double, and triple excitations-CCSD(T)6-311G(2d,p) (single-point) levels. It is shown that the C(3)H+H(2)O reaction initially favors formation of the carbene-insertion intermediates HCCCHOH (1a,1b) rather than the direct H- or OH-abstraction process. Subsequently, the isomers (1a,1b) can undergo a direct H- extrusion to form the well-known product propynal HCCCHO (P(5)). Highly competitively, (1a,1b) can take the successive 1,4- and 1,2-H-shift interconversion to isomer H(2)CCCHO(2a,2b) and then to isomer H(2)CCHCO(3a,3b), which can finally take a direct C-C bond cleavage to give product C(2)H(3) and CO (P(1)). The other products are kinetically much less feasible. With the overall entrance barrier 10.6 kcal/mol, the title reaction can be important in postburning processes. Particularly, our calculations suggest that the title reaction may play a role in the formation of the intriguing interstellar molecule, propynal HCCCHO. The calculated results will also be useful for the analogous C(3)H reactions such as with ammonia and alkanes.

Triumph of hope over experience: learning from interventions to reduce avoidable hospital admissions identified through an Academic Health and Social Care Network

PubMed Central

2012-01-01

Background Internationally health services are facing increasing demands due to new and more expensive health technologies and treatments, coupled with the needs of an ageing population. Reducing avoidable use of expensive secondary care services, especially high cost admissions where no procedure is carried out, has become a focus for the commissioners of healthcare. Method We set out to identify, evaluate and share learning about interventions to reduce avoidable hospital admission across a regional Academic Health and Social Care Network (AHSN). We conducted a service evaluation identifying initiatives that had taken place across the AHSN. This comprised a literature review, case studies, and two workshops. Results We identified three types of intervention: pre-hospital; within the emergency department (ED); and post-admission evaluation of appropriateness. Pre-hospital interventions included the use of predictive modelling tools (PARR – Patients at risk of readmission and ACG – Adjusted Clinical Groups) sometimes supported by community matrons or virtual wards. GP-advisers and outreach nurses were employed within the ED. The principal post-hoc interventions were the audit of records in primary care or the application of the Appropriateness Evaluation Protocol (AEP) within the admission ward. Overall there was a shortage of independent evaluation and limited evidence that each intervention had an impact on rates of admission. Conclusions Despite the frequency and cost of emergency admission there has been little independent evaluation of interventions to reduce avoidable admission. Commissioners of healthcare should consider interventions at all stages of the admission pathway, including regular audit, to ensure admission thresholds don’t change. PMID:22682525

Authentication of Primordial Characteristics of the CLBL-1 Cell Line Prove the Integrity of a Canine B-Cell Lymphoma in a Murine In Vivo Model

PubMed Central

Reimann-Berg, Nicola; Walter, Ingrid; Fuchs-Baumgartinger, Andrea; Wagner, Siegfried; Kovacic, Boris; Essler, Sabine E.; Schwendenwein, Ilse; Nolte, Ingo; Saalmüller, Armin; Escobar, Hugo Murua

2012-01-01

Cell lines are key tools in cancer research allowing the generation of neoplasias in animal models resembling the initial tumours able to mimic the original neoplasias closely in vivo. Canine lymphoma is the major hematopoietic malignancy in dogs and considered as a valuable spontaneous large animal model for human Non-Hodgkin's Lymphoma (NHL). Herein we describe the establishment and characterisation of an in vivo model using the canine B-cell lymphoma cell line CLBL-1 analysing the stability of the induced tumours and the ability to resemble the original material. CLBL-1 was injected into Rag2−/−γc −/− mice. The generated tumor material was analysed by immunophenotyping and histopathology and used to establish the cell line CLBL-1M. Both cell lines were karyotyped for detection of chromosomal aberrations. Additionally, CLBL-1 was stimulated with IL-2 and DSP30 as described for primary canine B-cell lymphomas and NHL to examine the stimulatory effect on cell proliferation. CLBL-1 in vivo application resulted in lymphoma-like disease and tumor formation. Immunophenotypic analysis of tumorous material showed expression of CD45+, MHCII+, CD11a+ and CD79αcy+. PARR analysis showed positivity for IgH indicating a monoclonal character. These cytogenetic, molecular, immunophenotypical and histological characterisations of the in vivo model reveal that the induced tumours and thereof generated cell line resemble closely the original material. After DSP30 and IL-2 stimulation, CLBL-1 showed to respond in the same way as primary material. The herein described CLBL-1 in vivo model provides a highly stable tool for B-cell lymphoma research in veterinary and human medicine allowing various further in vivo studies. PMID:22761949

Authentication of primordial characteristics of the CLBL-1 cell line prove the integrity of a canine B-cell lymphoma in a murine in vivo model.

PubMed

Rütgen, Barbara C; Willenbrock, Saskia; Reimann-Berg, Nicola; Walter, Ingrid; Fuchs-Baumgartinger, Andrea; Wagner, Siegfried; Kovacic, Boris; Essler, Sabine E; Schwendenwein, Ilse; Nolte, Ingo; Saalmüller, Armin; Murua Escobar, Hugo

2012-01-01

Cell lines are key tools in cancer research allowing the generation of neoplasias in animal models resembling the initial tumours able to mimic the original neoplasias closely in vivo. Canine lymphoma is the major hematopoietic malignancy in dogs and considered as a valuable spontaneous large animal model for human Non-Hodgkin's Lymphoma (NHL). Herein we describe the establishment and characterisation of an in vivo model using the canine B-cell lymphoma cell line CLBL-1 analysing the stability of the induced tumours and the ability to resemble the original material. CLBL-1 was injected into Rag2(-/-)γ(c) (-/-) mice. The generated tumor material was analysed by immunophenotyping and histopathology and used to establish the cell line CLBL-1M. Both cell lines were karyotyped for detection of chromosomal aberrations. Additionally, CLBL-1 was stimulated with IL-2 and DSP30 as described for primary canine B-cell lymphomas and NHL to examine the stimulatory effect on cell proliferation. CLBL-1 in vivo application resulted in lymphoma-like disease and tumor formation. Immunophenotypic analysis of tumorous material showed expression of CD45(+), MHCII(+), CD11a(+) and CD79αcy(+). PARR analysis showed positivity for IgH indicating a monoclonal character. These cytogenetic, molecular, immunophenotypical and histological characterisations of the in vivo model reveal that the induced tumours and thereof generated cell line resemble closely the original material. After DSP30 and IL-2 stimulation, CLBL-1 showed to respond in the same way as primary material. The herein described CLBL-1 in vivo model provides a highly stable tool for B-cell lymphoma research in veterinary and human medicine allowing various further in vivo studies.

Effect of dietary α-tocopherol + ascorbic acid, selenium, and iron on oxidative stress in sub-yearling Chinook salmon (Oncorhynchus tshawytscha Walbaum)

USGS Publications Warehouse

Welker, T.L.; Congleton, J.L.

2009-01-01

A three-variable central composite design coupled with surface-response analysis was used to examine the effects of dietary ??-tocopherol + ascorbic acid (TOCAA), selenium (Se), and iron (Fe) on indices of oxidative stress in juvenile spring Chinook salmon. Each dietary factor was tested at five levels for a total of fifteen dietary combinations (diets). Oxidative damage in liver and kidney (lipid peroxidation, protein carbonyls) and erythrocytes (erythrocyte resistance to peroxidative lysis, ERPL) was determined after feeding experimental diets for 16 (early December) and 28 (early March) weeks. Only TOCAA influenced oxidative stress in this study, with most measures of oxidative damage decreasing (liver lipid peroxidation in December and March; ERPL in December; liver protein carbonyl in March) with increasing levels of TOCAA. We also observed a TOCAA-stimulated increase in susceptibility of erythrocytes to peroxidative lysis in March at the highest levels of TOCAA. The data suggest that under most circumstances a progressive decrease in oxidative stress occurs as dietary TOCAA increases, but higher TOCAA concentrations can stimulate oxidative damage in some situations. Higher levels of TOCAA in the diet were required in March than in December to achieve comparable levels of protection against oxidative damage, which may have been due to physiological changes associated with the parr-smolt transformation. Erythrocytes appeared to be more sensitive to variation in dietary levels of TOCAA than liver and kidney tissues. Using the March ERPL assay results as a baseline, a TOCAA level of approximately 350-600 mg/kg diet would provide adequate protection against lipid peroxidation under most circumstances in juvenile Chinook salmon. ?? 2008 The Authors.

Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e, 2e) electron momentum distributions of n-hexane.

PubMed

Morini, F; Knippenberg, S; Deleuze, M S; Hajgató, B

2010-04-01

The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum spectroscopy (EMS). This study is based on calculations of the valence ionization spectra and spherically averaged (e, 2e) electron momentum distributions for each known conformer by means of one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction [ADC(3)] scheme and using Kohn-Sham orbitals derived from DFT calculations employing the Becke 3-parameters Lee-Yang-Parr (B3LYP) functional as approximations to Dyson orbitals. A first thermostatistical analysis of these spectra and momentum distributions employs recent estimations at the W1h level of conformational energy differences, by Gruzman et al. [J. Phys. Chem. A 2009, 113, 11974], and of correspondingly obtained conformer weights using MP2 geometrical, vibrational, and rotational data in thermostatistical calculations of partition functions beyond the level of the rigid rotor-harmonic oscillator approximation. Comparison is made with the results of a focal point analysis of these energy differences using this time B3LYP geometries and the corresponding vibrational and rotational partition functions in the thermostatistical analysis. Large differences are observed between these two thermochemical models, especially because of strong variations in the contributions of hindered rotations to relative entropies. In contrast, the individual ionization spectra or momentum profiles are almost insensitive to the employed geometry. This study confirms the great sensitivity of valence ionization bands and (e, 2e) momentum distributions on the molecular conformation and sheds further light on spectral fingerprints of through-space methylenic hyperconjugation, in both PES and EMS experiments.

The effect of spaceflight on the gravity-sensing auxin gradient of roots: GFP reporter gene microscopy on orbit

PubMed Central

Ferl, Robert J; Paul, Anna-Lisa

2016-01-01

Our primary aim was to determine whether gravity has a direct role in establishing the auxin-mediated gravity-sensing system in primary roots. Major plant architectures have long been thought to be guided by gravity, including the directional growth of the primary root via auxin gradients that are then disturbed when roots deviate from the vertical as a gravity sensor. However, experiments on the International Space Station (ISS) now allow physical clarity with regard to any assumptions regarding the role of gravity in establishing fundamental root auxin distributions. We examined the spaceflight green fluorescent protein (GFP)-reporter gene expression in roots of transgenic lines of Arabidopsis thaliana: pDR5r::GFP, pTAA1::TAA1–GFP, pSCR::SCR–GFP to monitor auxin and pARR5::GFP to monitor cytokinin. Plants on the ISS were imaged live with the Light Microscopy Module (LMM), and compared with control plants imaged on the ground. Preserved spaceflight and ground control plants were examined post flight with confocal microscopy. Plants on orbit, growing in the absence of any physical reference to the terrestrial gravity vector, displayed typically “vertical” distribution of auxin in the primary root. This confirms that the establishment of the auxin-gradient system, the primary guide for gravity signaling in the root, is gravity independent. The cytokinin distribution in the root tip differs between spaceflight and the ground controls, suggesting spaceflight-induced features of root growth may be cytokinin related. The distribution of auxin in the gravity-sensing portion of the root is not dependent on gravity. Spaceflight appears benign to auxin and its role in the development of the primary root tip, whereas spaceflight may influence cytokinin-associated processes. PMID:28725721

Year 5 Post-Remediation Biomonitoring of Pesticides and other Contaminants in Marine Waters near the United Heckathorn Superfund Site, Richmond, California

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohn, Nancy P.; Kropp, Roy K.

Marine sediment remediation at the United Heckathorn Superfund Site in Richmond, California, was completed in April 1997. The Record of Decision included a requirement for five years of post-remediation monitoring be conducted in the waterways near the site. The present monitoring year, 2001? 2002, is the fifth and possibly final year of post-remediation monitoring. In March 2002, water and mussel tissues were collected from the four stations in and near Lauritzen Channel that have been routinely monitored since 1997-98. A fifth station in Parr Canal was sampled in Year 5 to document post-remediation water and tissue concentrations there. Dieldrin andmore » dichlorodiphenyl trichloroethane (DDT) were analyzed in water samples and in tissue samples from resident (i.e., naturally occurring) mussels. As in Years 3 and 4, mussels were not transplanted to the study area in Year 5. Year 5 concentrations of dieldrin and total DDT in water and total DDT in tissue were compared with those from Years 1 through 4 of post-remediation monitoring, and with preremediation data from the California State Mussel Watch Program and the Ecological Risk Assessment for the United Heckathorn Superfund Site. Year 5 water samples and mussel tissues were also analyzed for polychlorinated biphenyls (PCB), which were detected in sediment samples during Year 2 monitoring and were added to the water and mussel tissue analyses in 1999. Contaminants of concern in Year 5 water samples were analyzed in both bulk (total) phase and dissolved phase, as were total suspended solids, to evaluate the contribution of particulates to the total contaminant concentration.« less

The effects of swimming exercise and dissolved oxygen on growth performance, fin condition and precocious maturation of early-rearing Atlantic salmon Salmo salar

USGS Publications Warehouse

Waldrop, Thomas; Summerfelt, Steven T.; Mazik, Patricia M.; Good, Christopher

2018-01-01

Swimming exercise, typically measured in body-lengths per second (BL/s), and dissolved oxygen (DO), are important environmental variables in fish culture. While there is an obvious physiological association between these two parameters, their interaction has not been adequately studied in Atlantic salmon Salmo salar. Because exercise and DO are variables that can be easily manipulated in modern aquaculture systems, we sought to assess the impact of these parameters, alone and in combination, on the performance, health and welfare of juvenile Atlantic salmon. In our study, Atlantic salmon fry were stocked into 12 circular 0.5 m3 tanks in a flow-through system and exposed to either high (1.5–2 BL/s) or low (<0.5 BL/s) swimming speeding and high (100% saturation) or low (70% saturation) DO while being raised from 10 g to approximately 350 g in weight. Throughout the study period, we assessed the impacts of exercise and DO concentration on growth, feed conversion, survival and fin condition. By study's end, both increased swimming speed and higher DO were independently associated with a statistically significant increase in growth performance (p < .05); however, no significant differences were noted in survival and feed conversion. Caudal fin damage was associated with low DO, while right pectoral fin damage was associated with higher swimming speed. Finally, precocious male sexual maturation was associated with low swimming speed. These results suggest that providing exercise and dissolved oxygen at saturation during Atlantic salmon early rearing can result in improved growth performance and a lower incidence of precocious parr.

NMR, FT-IR, Raman and UV-Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid

NASA Astrophysics Data System (ADS)

Dikmen, Gökhan; Alver, Özgür

2015-11-01

Possible stable conformers and geometrical molecular structures of 6-Bromo-3-Pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods. FT-IR and Raman spectra were recorded in the region of 4000-400 cm-1 and 3700-400 cm-1, respectively. The structural properties were investigated further, using 1H, 13C, 1H coupled 13C, HETCOR, COSY and APT NMR techniques. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. Vibrational wavenumbers of 6B3PBA were calculated whereby B3LYP density functional methods including 6-311++G(d, p), 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. The comparison of the experimentally and theoretically obtained results using mean absolute error and experimental versus calculated correlation coefficients for the vibrational wavenumbers indicates that B3LYP method with 6-311++G(d, p) gives more satisfactory results for predicting vibrational wavenumbers when compared to the 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. However, this method and none of the mentioned methods here seem suitable for the calculations of OH stretching modes, most likely because increasing unharmonicity in the high wave number region and possible intra and inter molecular interactions at OH edges lead some deviations between experimental and theoretical results. Moreover, reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated using scaled quantum mechanical (SQM) method.

Theoretical mechanistic study on the ion-molecule reaction of SiCN+/SiNC+ with H2O.

PubMed

Wang, Jian; Ding, Yi-hong; Sun, Chia-chung

2005-02-15

The gas-phase ion-molecule reactions play very important roles in interstellar and in plasma chemistry. Motivated by recent astrophysical detection of the SiCN/SiNC radicals and laboratory characterization of some SiCN-containing species, we carried out a detailed potential energy survey on the SiCN+/SiNC(+) + H2O reaction at the Becke's three-parameter Lee-Yang-Parr-B3LYP/6-311G(d,p) and coupled cluster with single, double, and triple excitations-CCSD(T)/6-311 + G(2df,p) (single-point) levels as an attempt towards understanding the SiCN+/SiNC+ reaction mechanisms. In contrast to the carbene-featured analogous CCN+/CNC(+) + H2X (X=O,S) reactions, the title reaction SiCN+/SiNC(+) + H2O are not associated with any competitive silylene-insertion characters. Moreover, the -CN <--> -NC interconversion has a low barrier and plays an important role in determining the final product distributions. This is also in marked difference from the CCN+/CNC+ reaction. It is shown that the isomeric sila-cations SiCN+ and SiNC+ can both react with H2O to barrierlessly generate the major product P1 HOSi(+) + HCN and the minor one P3 HOSi(+) + HNC, whereas other low-lying products such as P2 SiNCO(+) + H2, and P(0) H2NSi(+) + CO are kinetically unfeasible. The high efficiency of the SiCN+/SiNC+ reaction towards H2O and the potential importance of SiCN+/SiNC+ ion chemistry in interstellar and SiCN-based microelectric and photoelectric processes strongly appeals for future laboratory investigations on the SiCN+/SiNC+ chemical reactivity.

Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgür; Kaya, Mehmet Fatih; Dikmen, Gökhan

2015-12-01

Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with 1H, 13C and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl sulfoxide, acetone, methanol and water solvents. The correct order of appearance of carbon and hydrogen atoms on NMR scale from highest magnetic field region to the lowest one were investigated using different types of theoretical levels and the details of the levels were presented in this study. Stable structural conformers and vibrational band analysis of the title molecule (C9H10BNO3) were studied both experimental and theoretical viewpoints using FT-IR, Raman spectroscopic methods and density functional theory (DFT). FT-IR and Raman spectra were obtained in the region of 4000-400 cm-1, and 3700-10 cm-1, respectively. Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d, p) basis set was included in the search for optimized structures and vibrational wavenumbers. Experimental and theoretical results show that after application of a suitable scaling factor density functional B3LYP method resulted in acceptable results for predicting vibrational wavenumbers except OH and NH stretching modes which is most likely arising from increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges those of which are not fully taken into consideration in theoretical processes. To make a more quantitative vibrational assignments, potential energy distribution (PED) values were calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Reconstructing the Migratory Behavior and Long-Term Survivorship of Juvenile Chinook Salmon under Contrasting Hydrologic Regimes

DOE PAGES

Sturrock, Anna M.; Wikert, J. D.; Heyne, Timothy; ...

2015-05-20

The loss of genetic and life history diversity has been documented across many taxonomic groups, and is considered a leading cause of increased extinction risk. Juvenile salmon leave their natal rivers at different sizes, ages and times of the year, and it is thought that this life history variation contributes to their population sustainability, and is thus central to many recovery efforts. However, in order to preserve and restore diversity in life history traits, it is necessary to first understand how environmental factors affect their expression and success. We used otolith 87Sr/ 86Sr in adult Chinook salmon (Oncorhynchus tshawytcha) returningmore » to the Stanislaus River in the California Central Valley (USA) to reconstruct the sizes at which they outmigrated as juveniles in a wetter (2000) and drier (2003) year. We compared rotary screw trap-derived estimates of outmigrant timing, abundance and size with those reconstructed in the adults from the same cohort. This allowed us to estimate the relative survival and contribution of migratory phenotypes (fry, parr, smolts) to the adult spawning population under different flow regimes. Juvenile abundance and outmigration behavior varied with hydroclimatic regime, while downstream survival appeared to be driven by size- and time-selective mortality. Although fry survival is generally assumed to be negligible in this system, >20% of the adult spawners from outmigration year 2000 had outmigrated as fry. In both years, all three phenotypes contributed to the spawning population, however their relative proportions differed, reflecting greater fry contributions in the wetter year (23% vs. 10%) and greater smolt contributions in the drier year (13% vs. 44%). In conclusion, these data demonstrate that the expression and success of migratory phenotypes vary with hydrologic regime, emphasizing the importance of maintaining diversity in a changing climate.« less

Synthesis, stereochemistry determination, pharmacological studies and quantum chemical analyses of bisthiazolidinone derivative

NASA Astrophysics Data System (ADS)

Mushtaque, Md.; Avecilla, Fernando; Hafeez, Zubair Bin; Jahan, Meriyam; Khan, Md. Shahzad; Rizvi, M. Moshahid A.; Khan, Mohd. Shahid; Srivastava, Anurag; Mallik, Anwesha; Verma, Saurabh

2017-01-01

A new compound (3) bisthaizolidinone derivative was synthesized by Knoevenagel condensation reaction. The structure of synthesized compound was elucidated by different spectral techniques and X-ray diffraction studies. The stereochemistry of the compound (3) was determined by 1Hsbnd 1H NOESY, 1Hsbnd 1H NMR COSY and single crystal X-ray diffraction studies as (Z, Z)-configuration. The computational quantum chemical studies of compound(3) like, IR, UV, NBO analysis were performed by DFT with Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functional in combination with 6-311++G(d,p) basis sets. The DNA-binding of compound (3) exhibited a moderate binding constant (Kb = 1 × 105 Lmol-1) with hypochromic shift. The molecular docking displayed good binding affinity -7.18 kcal/mol. The MTT assay of compound (3) was screened against different cancerous cell lines, HepG2, Siha, Hela and MCF-7. Studies against these cell lines depicted that the screened compound (3) showed potent inhibitory activity against HepG2 cell (IC50 = 7.5 μM) followed by MCF-7 (IC50 = 52.0 μM), Siha (IC50 = 66.98 μM), Hela (IC50 = 74.83 μM) cell lines, and non-toxic effect against non-cancerous HEK-293 cells (IC50 = 287.89 μM) at the concentration range (0-300) μM. Furthermore, cell cycle perturbation was performed on HepG2 & Siha cell lines and observed that cells were arrested in G2/M in HepG2, and G0/G1 in Siha cell lines with respect to untreated control. Hence, compound (3) possesses potent anti-cancerous activity against HepG2 cell line.

Reconstructing the Migratory Behavior and Long-Term Survivorship of Juvenile Chinook Salmon under Contrasting Hydrologic Regimes

PubMed Central

Sturrock, Anna M.; Wikert, J. D.; Heyne, Timothy; Mesick, Carl; Hubbard, Alan E.; Hinkelman, Travis M.; Weber, Peter K.; Whitman, George E.; Glessner, Justin J.; Johnson, Rachel C.

2015-01-01

The loss of genetic and life history diversity has been documented across many taxonomic groups, and is considered a leading cause of increased extinction risk. Juvenile salmon leave their natal rivers at different sizes, ages and times of the year, and it is thought that this life history variation contributes to their population sustainability, and is thus central to many recovery efforts. However, in order to preserve and restore diversity in life history traits, it is necessary to first understand how environmental factors affect their expression and success. We used otolith 87Sr/86Sr in adult Chinook salmon (Oncorhynchus tshawytcha) returning to the Stanislaus River in the California Central Valley (USA) to reconstruct the sizes at which they outmigrated as juveniles in a wetter (2000) and drier (2003) year. We compared rotary screw trap-derived estimates of outmigrant timing, abundance and size with those reconstructed in the adults from the same cohort. This allowed us to estimate the relative survival and contribution of migratory phenotypes (fry, parr, smolts) to the adult spawning population under different flow regimes. Juvenile abundance and outmigration behavior varied with hydroclimatic regime, while downstream survival appeared to be driven by size- and time-selective mortality. Although fry survival is generally assumed to be negligible in this system, >20% of the adult spawners from outmigration year 2000 had outmigrated as fry. In both years, all three phenotypes contributed to the spawning population, however their relative proportions differed, reflecting greater fry contributions in the wetter year (23% vs. 10%) and greater smolt contributions in the drier year (13% vs. 44%). These data demonstrate that the expression and success of migratory phenotypes vary with hydrologic regime, emphasizing the importance of maintaining diversity in a changing climate. PMID:25992556

Self-consistent-field study of conduction through conjugated molecules

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-07-01

Current-voltage (I-V) characteristics of individual molecules connected by metallic leads are studied theoretically. Using the Pariser-Parr-Pople quantum chemical method to model the molecule enables us to include electron-electron interactions in the Hartree approximation. The self-consistent-field method is used to calculate charging together with other properties for the total system under bias. Thereafter the Landauer formula is used to calculate the current from the transmission amplitudes. The most important parameter to understand charging is the position of the chemical potentials of the leads in relation to the molecular levels. At finite bias, the main part of the potential drop is located at the molecule-lead junctions. Also, the potential of the molecule is shown to partially follow the chemical potential closest to the highest occupied molecular orbital (HOMO). Therefore, the resonant tunneling steps in the I-V curves are smoothed giving a I-V resembling a ``Coulomb-gap.'' However, the charge of the molecule is not quantized since the molecule is small with quite strong interactions with the leads. The calculations predict an increase in the current at the bias corresponding to the energy gap of the molecule irrespective of the metals used in the leads. When the bias is increased further, charge is redistributed from the HOMO level to the lowest unoccupied molecular orbital of the molecule. This gives a step in the I-V curves and a corresponding change in the potential profile over the molecule. Calculations were mainly performed on polyene molecules. Molecules asymmetrically coupled to the leads model the I-V curves for molecules contacted by a scanning tunneling microscopy tip. I-V curves for pentapyrrole and another molecule that show negative differential conductance are also analyzed. The charging of these two systems depends on the shape of the molecular wave functions.

VUV Absorption Spectra of Gas-Phase Quinoline in the 3.5 - 10.7 eV Photon Energy Range.

PubMed

Leach, Sydney; Jones, Nykola C; Hoffmann, Søren Vrønning; Un, Sun

2018-06-16

The absorption spectrum of quinoline was measured in the gas phase between 3.5 and 10.7 eV using a synchrotron photon source. A large number of sharp and broad spectral features were observed, some of which have plasmon-type collective π-electron modes contributing to their intensities. Eight valence electronic transitions were assigned, considerably extending the number of π-π* transitions previously observed mainly in solution. The principal factor in solution red-shifts is found to be the Lorentz-Lorenz polarizability parameter. Rydberg bands, observed for the first time, are analysed into eight different series, converging to the D0 ground and two excited electronic states, D3 and D4, of the quinoline cation. The R1 series limit is 8.628 eV for the first ionization energy of quinoline, a value more precise than previously published. This value, combined with cation electronic transition data provides precise energies, respectively 10.623 eV and 11.355 eV, for the D3 and D4 states. The valence transition assignments are based on DFT calculations as well as on earlier Pariser-Parr-Pople SCF LCAO MO results. The relative quality of the P-P-P and DFT data is discussed. Both are far from spectroscopic accuracy concerning electronic excited states but were nevertheless useful for our assignments. Our time-dependent DFT calculations of quinoline are excellent for its ground state properties such as geometry, rotational constants, dipole moment and vibrational frequencies, which agree well with experimental observations. Vibrational components of the valence and Rydberg transitions mainly involve C-H bend and C=C and C=N stretch modes. Astrophysical applications of the VUV absorption of quinoline are briefly discussed.

High dietary fat intake increases fat oxidation and reduces skeletal muscle mitochondrial respiration in trained humans.

PubMed

Leckey, Jill J; Hoffman, Nolan J; Parr, Evelyn B; Devlin, Brooke L; Trewin, Adam J; Stepto, Nigel K; Morton, James P; Burke, Louise M; Hawley, John A

2018-06-01

High-fat, low-carbohydrate (CHO) diets increase whole-body rates of fat oxidation and down-regulate CHO metabolism. We measured substrate utilization and skeletal muscle mitochondrial respiration to determine whether these adaptations are driven by high fat or low CHO availability. In a randomized crossover design, 8 male cyclists consumed 5 d of a high-CHO diet [>70% energy intake (EI)], followed by 5 d of either an isoenergetic high-fat (HFAT; >65% EI) or high-protein diet (HPRO; >65% EI) with CHO intake clamped at <20% EI. During the intervention, participants undertook daily exercise training. On d 6, participants consumed a high-CHO diet before performing 100 min of submaximal steady-state cycling plus an ∼30-min time trial. After 5 d of HFAT, skeletal muscle mitochondrial respiration supported by octanoylcarnitine and pyruvate, as well as uncoupled respiration, was decreased at rest, and rates of whole-body fat oxidation were higher during exercise compared with HPRO. After 1 d of high-CHO diet intake, mitochondrial respiration returned to baseline values in HFAT, whereas rates of substrate oxidation returned toward baseline in both conditions. These findings demonstrate that high dietary fat intake, rather than low-CHO intake, contributes to reductions in mitochondrial respiration and increases in whole-body rates of fat oxidation after a consuming a high-fat, low-CHO diet.-Leckey, J. J., Hoffman, N. J., Parr, E. B., Devlin, B. L., Trewin, A. J., Stepto, N. K., Morton, J. P., Burke, L. M., Hawley, J. A. High dietary fat intake increases fat oxidation and reduces skeletal muscle mitochondrial respiration in trained humans.

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

NASA Astrophysics Data System (ADS)

Lee, Hee-Seung; Tuckerman, Mark E.

2007-04-01

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

PubMed

Lee, Hee-Seung; Tuckerman, Mark E

2007-04-28

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30 ps) preceded a 60 ps long production run. The temperature drift during the entire 60 ps trajectory was found to be minimal. The diffusion coefficient [0.055 A2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

Trustworthy Digital Repositories: Building Trust the Old Fashion Way, EARNING IT.

NASA Astrophysics Data System (ADS)

Kinkade, D.; Chandler, C. L.; Shepherd, A.; Rauch, S.; Groman, R. C.; Wiebe, P. H.; Glover, D. M.; Allison, M. D.; Copley, N. J.; Ake, H.; York, A.

2016-12-01

There are several drivers increasing the importance of high quality data management and curation in today's research process (e.g., OSTP PARR memo, journal publishers, funders, academic and private institutions), and proper management is necessary throughout the data lifecycle to enable reuse and reproducibility of results. Many digital data repositories are capable of satisfying the basic management needs of an investigator looking to share their data (i.e., publish data in the public domain), but repository services vary greatly and not all provide mature services that facilitate discovery, access, and reuse of research data. Domain-specific repositories play a vital role in the data curation process by working closely with investigators to create robust metadata, perform first order QC, and assemble and publish research data. In addition, they may employ technologies and services that enable increased discovery, access, and long-term archive. However, smaller domain facilities operate in varying states of capacity and curation ability. Within this repository environment, individual investigators (driven by publishers, funders, or institutions) need to find trustworthy repositories for their data; and funders need to direct investigators to quality repositories to ensure return on their investment. So, how can one determine the best home for valuable research data? Metrics can be applied to varying aspects of data curation, and many credentialing organizations offer services that assess and certify the trustworthiness of a given data management facility. Unfortunately, many of these certifications can be inaccessible to a small repository in cost, time, or scope. Are there alternatives? This presentation will discuss methods and approaches used by the Biological and Chemical Oceanography Data Management Office (BCO-DMO; a domain-specific, intermediate digital data repository) to demonstrate trustworthiness in the face of a daunting accreditation landscape.

Oxidovanadium(IV) complexes involving dehydroacetic acid and β-diketones of bioinorganic and medicinal relevance: Their synthesis, characterization, thermal behavior and DFT aspects

NASA Astrophysics Data System (ADS)

Maurya, R. C.; Malik, B. A.; Mir, J. M.; Vishwakarma, P. K.

2015-03-01

Six new mixed-ligand complexes of oxidovanadium(IV) of the general composition [VO(dha)(L)(H2O)], where dhaH = dehydroacetic acid, LH = β-diketones, viz., acetoacetanilide (aaaH), o-acetoacetotoluidide (o-aatdH), o-acetoacetanisidide (o-aansH), acetylacetone (acacH), methyl acetoacetate (macacH) or ethyl acetoacetate (eacacH) have been synthesized by the reaction of VOSO4ṡ5H2O and the ligands given above in aqueous-ethanol medium. The resulting complexes have been characterized on the basis of elemental analyses, vanadium determination, molar conductance and magnetic measurements, mass spectrometry, thermogravimetric analysis, infrared and electron spin resonance spectral studies. The thermal decomposition processes of two representative complexes are discussed and the order of reaction (n) and the activation energy (Ea) for the particular decomposition steps have been calculated from thermogravimetric (TG) curve. Geometry optimizations were performed with the Gaussian 09 software package by using density functional theory (DFT) methods with Becke-3-Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional and the standard LANL2 MB basis set for dhaH and its complex [VO(dha)(acac)(H2O)]. Molecular surface electrostatic potentials (MSEP), vibrational frequency calculations, bond lengths, bond angles, dihedral angles, natural population analysis and calculations of molecular energies, HOMO and LUMO were made. No imaginary frequency was found in the optimized model compounds and hence ensures that the molecule is in the lowest point of the potential energy surface, that is, a energy minimum. Finally calculated results were applied to simulated Infrared spectra of the title compound which show good agreement with observed spectra. Based on experimental and theoretical data, suitable trans-octahedral structures have been proposed for these complexes.

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

NASA Astrophysics Data System (ADS)

Cardia, R.; Malloci, G.; Rignanese, G.-M.; Blase, X.; Molteni, E.; Cappellini, G.

2016-06-01

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene (PNT) obtained by symmetric substitution of the six central H atoms with S atoms, are investigated for its gas and solid phases. For the molecular structure, all-electron calculations are performed using a Gaussian localized orbital basis set in conjunction with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional. Electron affinities, ionization energies, quasiparticle energy gaps, optical absorption spectra, and exciton binding energies are calculated and compared with the corresponding results for PNT, as well as with the available experimental data. The DFT and TDDFT results are also validated by performing many-body perturbation theory calculations within the G W and Bethe-Salpeter equation formalisms. The functionalization with S atoms induces an increase of both ionization energies and electron affinities, a sizable reduction of the fundamental electronic gap, and a redshift of the optical absorption onset. Notably, the intensity of the first absorption peak of HTP falling in the visible region is found to be nearly tripled with respect to the pure PNT molecule. For the crystal structures, pseudopotential calculations are adopted using a plane-wave basis set together with the Perdew-Burke-Ernzerhof exchange-correlation functional empirically corrected in order to take dispersive interactions into account. The electronic excitations are also obtained within a perturbative B3LYP scheme. A comparative analysis is carried out between the ground-state and excited-state properties of crystalline HTP and PNT linking to the findings obtained for the isolated molecules.

Functional characterisation of a TLR accessory protein, UNC93B1, in Atlantic salmon (Salmo salar).

PubMed

Lee, P T; Zou, J; Holland, J W; Martin, S A M; Scott, C J W; Kanellos, T; Secombes, C J

2015-05-01

Toll-like receptors (TLRs) are indispensable components of the innate immune system, which recognise conserved pathogen associated molecular patterns (PAMPs) and induce a series of defensive immune responses to protect the host. Biosynthesis, localisation and activation of TLRs are dependent on TLR accessory proteins. In this study, we identified the accessory protein, UNC93B1, from Atlantic salmon (Salmo salar) whole-genome shotgun (WGS) contigs aided by the conserved gene synteny of genes flanking UNC93B1 in fish, birds and mammals. Phylogenetic analysis showed that salmon UNC93B1 grouped with other vertebrate UNC93B1 molecules, and had highest amino acid identity and similarity to zebrafish UNC93B1. The salmon UNC93B1 gene organisation was also similar in structure to mammalian UNC93B1. Our gene expression studies revealed that salmon UNC93B1 was more highly expressed in spleen, liver and gill tissues but was expressed at a lower level in head kidney tissue in post-smolts relative to parr. Moreover, salmon UNC93B1 mRNA transcripts were up-regulated in vivo in spleen tissue from polyI:C treated salmon and in vitro in polyI:C or IFNγ stimulated Salmon Head Kidney-1 (SHK-1) cells. Initial studies into the functional role of salmon UNC93B1 in fish TLR signalling found that both wild type salmon UNC93B1 and a molecule with a site-directed mutation (H424R) co-immunoprecipitated with salmon TLR19, TLR20a and TLR20d. Overall, these data illustrate the potential importance of UNC93B1 as an accessory protein in fish TLR signalling. Copyright © 2014 Elsevier Ltd. All rights reserved.

Temporal change in genetic integrity suggests loss of local adaptation in a wild Atlantic salmon (Salmo salar) population following introgression by farmed escapees.

PubMed

Bourret, V; O'Reilly, P T; Carr, J W; Berg, P R; Bernatchez, L

2011-03-01

In some wild Atlantic salmon populations, rapid declines in numbers of wild returning adults has been associated with an increase in the prevalence of farmed salmon. Studies of phenotypic variation have shown that interbreeding between farmed and wild salmon may lead to loss of local adaptation. Yet, few studies have attempted to assess the impact of interbreeding at the genome level, especially among North American populations. Here, we document temporal changes in the genetic makeup of the severely threatened Magaguadavic River salmon population (Bay of Fundy, Canada), a population that might have been impacted by interbreeding with farmed salmon for nearly 20 years. Wild and farmed individuals caught entering the river from 1980 to 2005 were genotyped at 112 single-nucleotide polymorphisms (SNPs), and/or eight microsatellite loci, to scan for potential shifts in adaptive genetic variation. No significant temporal change in microsatellite-based estimates of allele richness or gene diversity was detected in the wild population, despite its precipitous decline in numbers over the last two decades. This might reflect the effect of introgression from farmed salmon, which was corroborated by temporal change in linkage-disequilibrium. Moreover, SNP genome scans identified a temporal decrease in candidate loci potentially under directional selection. Of particular interest was a SNP previously shown to be strongly associated with an important quantitative trait locus for parr mark number, which retained its genetic distinctiveness between farmed and wild fish longer than other outliers. Overall, these results indicate that farmed escapees have introgressed with wild Magaguadavic salmon resulting in significant alteration of the genetic integrity of the native population, including possible loss of adaptation to wild conditions.

Osmoregulation in Atlantic salmon Salmo salar smolts transferred to seawater at different temperatures.

PubMed

Handeland, S O; Imsland, A K; Nilsen, T O; Ebbesson, L O E; Hosfeld, C D; Pedrosa, C; Toften, H; Stefansson, S O

2014-10-01

In order to investigate how changes in gill Na(+) , K(+) -ATPase (NKA) α1a and α1b subunits, Na(+) , K(+) , 2Cl(-) co-transporter (NKCC1) and the apical cystic fibrosis trans-membrane conductance regulator-I (CFTR-I) transcripts in wild strain of Atlantic salmon, Salmo salar, smolts are affected by temperature during spring, hatchery-reared parr (mean ± s.e. fork length = 14·1 ± 0·5; mean ± s.e. body mass = 28·5 ± 4·5 g) originating from broodstock from the Vosso river (western Norway) were acclimated to three temperature regimes (4·1, 8·1 and 12·9° C) in May and reared under gradually increasing salinity between May and June. Changes in plasma Na(+) , haematocrit (Hct) and PCO2 were monitored in order to assess and compare key physiological changes with the transcriptional changes in key ion transporters. The temperatures reflect the natural temperature range in the River Vosso during late spring. Overall, higher gill NKA α1b mRNA levels, gill NKCC1a levels and CFTR-I levels were observed in the 4·1° C group compared to the 11·9° C group. This coincided with a 2-3 week period with decreased Hct and PCO2 and may indicate a critical window when smolts suffer from reduced physical performance during migration. Further research is needed to confirm the potential interaction between ecological and physiological conditions on mortality of hatchery-reared smolts from River Vosso during their natural migration. © 2014 The Fisheries Society of the British Isles.

Temporal change in genetic integrity suggests loss of local adaptation in a wild Atlantic salmon (Salmo salar) population following introgression by farmed escapees

PubMed Central

Bourret, V; O'Reilly, P T; Carr, J W; Berg, P R; Bernatchez, L

2011-01-01

In some wild Atlantic salmon populations, rapid declines in numbers of wild returning adults has been associated with an increase in the prevalence of farmed salmon. Studies of phenotypic variation have shown that interbreeding between farmed and wild salmon may lead to loss of local adaptation. Yet, few studies have attempted to assess the impact of interbreeding at the genome level, especially among North American populations. Here, we document temporal changes in the genetic makeup of the severely threatened Magaguadavic River salmon population (Bay of Fundy, Canada), a population that might have been impacted by interbreeding with farmed salmon for nearly 20 years. Wild and farmed individuals caught entering the river from 1980 to 2005 were genotyped at 112 single-nucleotide polymorphisms (SNPs), and/or eight microsatellite loci, to scan for potential shifts in adaptive genetic variation. No significant temporal change in microsatellite-based estimates of allele richness or gene diversity was detected in the wild population, despite its precipitous decline in numbers over the last two decades. This might reflect the effect of introgression from farmed salmon, which was corroborated by temporal change in linkage-disequilibrium. Moreover, SNP genome scans identified a temporal decrease in candidate loci potentially under directional selection. Of particular interest was a SNP previously shown to be strongly associated with an important quantitative trait locus for parr mark number, which retained its genetic distinctiveness between farmed and wild fish longer than other outliers. Overall, these results indicate that farmed escapees have introgressed with wild Magaguadavic salmon resulting in significant alteration of the genetic integrity of the native population, including possible loss of adaptation to wild conditions. PMID:21224876

Altered thyroid status in lake trout (Salvelinus namaycush) exposed to co-planar 3,3',4,4',5-pentachlorobiphenyl.

PubMed

Brown, Scott B; Evans, Robert E; Vandenbyllardt, Lenore; Finnson, Ken W; Palace, Vince P; Kane, Andrew S; Yarechewski, Alvin Y; Muir, Derek C G

2004-03-30

Recent studies indicate that co-planar 3,3',4,4',5-pentachlorobiphenyl (PCB) congeners or their metabolites may disrupt thyroid function in fishes. Although co-planar PCB have been detected at microgram per kilogram levels in fish from contaminated areas, few studies have examined mechanisms whereby, co-planar PCBs may alter thyroid function in fish. We treated immature lake trout by intraperitoneal (i.p.)-injection or dietary gavage with vehicle containing 0, 0.7, 1.2, 25 or 40 microg 3,3',4,4',5-pentachlorobiphenyl (PCB 126) per kgBW. Blood and tissue samples were collected at various times up to 61 weeks following exposure. The treatments produced sustained dose-dependent elevations of tissue (PCB 126) concentrations. Thyroid epithelial cell height (TECH), plasma thyroxine (T4) and 3,3',5-triiodo-l-thyronine (T3) concentrations, hepatic 5'-monodeiodinase, hepatic glucuronidation of T4 and T3, as well as plasma T4 kinetics and fish growth were analyzed. Exposure to the highest doses of PCB 126 caused increased TECH, plasma T4 dynamics and T4-glucuronidation (T4-G). PCB 126 did not affect 5'-monodeiodinase and T3-glucuronidation (T3-G) and there were no effects on fish growth or condition. Because T3 status and growth were unaffected, the thyroid system was able to compensate for the alterations caused by the PCB 126 exposure. It is clear that concentrations of co-planar PCBs similar to those found in predatory fish from contaminated areas in the Great Lakes are capable of enhancing metabolism of T4. These changes may be of significance when T4 requirements are high for other reasons (e.g. periods of rapid growth, warm temperatures, metamorphosis, and parr-smolt transformation).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Copeland, Timothy; Putnam, Scott

The goal of Idaho Steelhead Monitoring and Evaluation Studies is to collect monitoring data to evaluate wild and natural steelhead populations in the Clearwater and Salmon river drainages. During 2007, intensive population data were collected in Fish Creek (Lochsa River tributary) and Rapid River (Little Salmon River tributary); extensive data were collected in other selected spawning tributaries. Weirs were operated in Fish Creek and Rapid River to estimate adult escapement and to collect samples for age determination and genetic analysis. Snorkel surveys were conducted in Fish Creek, Rapid River, and Boulder Creek (Little Salmon River tributary) to estimate parr density.more » Screw traps were operated in Fish Creek, Rapid River, Secesh River, and Big Creek to estimate juvenile emigrant abundance, to tag fish for survival estimation, and to collect samples for age determination and genetic analysis. The estimated wild adult steelhead escapement in Fish Creek was 81 fish and in Rapid River was 32 fish. We estimate that juvenile emigration was 24,127 fish from Fish Creek; 5,632 fish from Rapid River; and 43,674 fish from Big Creek. The Secesh trap was pulled for an extended period due to wildfires, so we did not estimate emigrant abundance for that location. In cooperation with Idaho Supplementation Studies, trap tenders PIT tagged 25,618 steelhead juveniles at 18 screw trap sites in the Clearwater and Salmon river drainages. To estimate age composition, 143 adult steelhead and 5,082 juvenile steelhead scale samples were collected. At the time of this report, 114 adult and 1,642 juvenile samples have been aged. Project personnel collected genetic samples from 122 adults and 839 juveniles. We sent 678 genetic samples to the IDFG Eagle Fish Genetics Laboratory for analysis. Water temperature was recorded at 37 locations in the Clearwater and Salmon river drainages.« less

Molecular mechanism of dietary phospholipid requirement of Atlantic salmon, Salmo salar, fry.

PubMed

Carmona-Antoñanzas, G; Taylor, J F; Martinez-Rubio, L; Tocher, D R

2015-11-01

The phospholipid (PL) requirement in fish is revealed by enhanced performance when larvae are provided PL-enriched diets. To elucidate the molecular mechanism underlying PL requirement in Atlantic salmon, Salmo salar, were fed a minimal PL diet and tissue samples from major lipid metabolic sites were dissected from fry and parr. In silico analysis and cloning techniques demonstrated that salmon possess a full set of enzymes for the endogenous production of PL. The gene expression data indicated that major PL biosynthetic genes of phosphatidylcholine (PtdCho), phosphatidylethanolamine (PtdEtn) and phosphatidylinositol (PtdIns) display lower expression in intestine during the early developmental stage (fry). This is consistent with the hypothesis that the intestine of salmon is immature at the early developmental stage with limited capacity for endogenous PL biosynthesis. The results also indicate that intact PtdCho, PtdEtn and PtdIns are required in the diet at this stage. PtdCho and sphingomyelin constitute the predominant PL in chylomicrons, involved in the transport of dietary lipids from the intestine to the rest of the body. As sphingomyelin can be produced from PtdCho in intestine of fry, our findings suggest that supplementation of dietary PtdCho alone during early developmental stages of Atlantic salmon would be sufficient to promote chylomicron formation. This would support efficient transport of dietary lipids, including PL precursors, from the intestine to the liver where biosynthesis of PtdEtn, PtdSer, and PtdIns is not compromised as in intestine facilitating efficient utilisation of dietary energy and the endogenous production of membrane PL for the rapidly growing and developing animal. Copyright © 2015. Published by Elsevier B.V.

Early migration and estuary stopover of introduced chinook salmon population in the Lapataia River Basin, southern Tierra del Fuego Island

NASA Astrophysics Data System (ADS)

Chalde, T.; Fernández, D. A.

2017-12-01

Established populations of chinook salmon (Oncorhynchus tshawytscha) have recently been reported in South America, at both Atlantic and Pacific basins. Several studies have evaluated different aspects of their life histories; however, little is known about the use of the estuaries by the juveniles of these populations. We examined spawning time, seaward migration timing, growth rate, scale patterns, diet, and geometric morphometric, contrasting the early life history during freshwater and estuary residence of a chinook population established in Lapataia Basin. Fall run spawning took place in March-April and the parr emerged in September. Two distinct seaward migration patterns were identified from sein net fishing records: one population segment migrating earlier to the estuary in October and a second group migrating later in February. The growth rate of fish captured at the estuary was significantly higher than the fish captured in freshwater. In addition, higher scale intercirculi distances were observed in estuary fish showing differences in growth rate. The feeding habitat in fish captured in both environments changed through time from bottom feeding to surface feeding and from significant diet overlap to no overlap. The morphology of the fish captured at the estuary was associated with the elongation of the caudal peduncle and a decrease in the condition factor index, both changes related to smolt transformation. The earlier migration and the higher growth rate of juveniles in the estuary together with fish of 1 + yo captured in this environment reveal that the estuary of Lapataia Basin is not only a stopover for the chinook salmon, but also a key habitat to reside and feed previous to the final seaward migration.

Natural selection constrains personality and brain gene expression differences in Atlantic salmon (Salmo salar).

PubMed

Thörnqvist, Per-Ove; Höglund, Erik; Winberg, Svante

2015-04-01

In stream-spawning salmonid fishes there is a considerable variation in the timing of when fry leave the spawning nests and establish a feeding territory. The timing of emergence from spawning nests appears to be related to behavioural and physiological traits, e.g. early emerging fish are bolder and more aggressive. In the present study, emerging Atlantic salmon (Salmo salar L.) alevins were sorted into three fractions: early, intermediate and late emerging. At the parr stage, behaviour, stress responses, hindbrain monoaminergic activity and forebrain gene expression were explored in fish from the early and late emerging fractions (first and last 25%). The results show that when subjected to confinement stress, fish from the late emerging fraction respond with a larger activation of the brain serotonergic system than fish from the early fraction. Similarly, in late emerging fish, stress resulted in elevated expression of mRNA coding for serotonin 1A receptors (5-HT1A), GABA-A receptor-associated protein and ependymin, effects not observed in fish from the early emerging fraction. Moreover, fish from the early emerging fraction displayed bolder behaviour than their late emerging littermates. Taken together, these results suggest that time of emergence, boldness and aggression are linked to each other, forming a behavioural syndrome in juvenile salmon. Differences in brain gene expression between early and late emerging salmon add further support to a relationship between stress coping style and timing of emergence. However, early and late emerging salmon do not appear to differ in hypothalamus-pituitary-interrenal (HPI) axis reactivity, another characteristic of divergent stress coping styles. © 2015. Published by The Company of Biologists Ltd.

Survey of parasites in threatened stocks of coho salmon (Oncorhynchus kisutch) in Oregon by examination of wet tissues and histology.

PubMed

Ferguson, Jayde A; St-Hilaire, Sophie; Peterson, Tracy S; Rodnick, Kenneth J; Kent, Michael L

2011-12-01

We are conducting studies on the impacts of parasites on Oregon coastal coho salmon (Oncorhynchus kistuch). An essential first step is documenting the geographic distribution of infections, which may be accomplished by using different methods for parasite detection. Thus, the objectives of the current study were to (1) identify parasite species infecting these stocks of coho salmon and document their prevalence, density, and geographic distribution; (2) assess the pathology of these infections; and (3) for the first time, determine the sensitivity and specificity of histology for detecting parasites compared with examining wet preparations for muscle and gill infections. We examined 576 fry, parr, and smolt coho salmon in total by histology. The muscle and gills of 219 of these fish also were examined by wet preparation. Fish were collected from 10 different locations in 2006-2007. We identified 21 different species of parasites in these fish. Some parasites, such as Nanophyetus salmincola and Myxobolus insidiosus, were common across all fish life stages from most basins. Other parasites, such as Apophallus sp., were more common in underyearling fish than smolts and had a more restricted geographic distribution. Additional parasites commonly observed were as follows: Sanguinicola sp., Trichodina truttae , Epistylis sp., Capriniana piscium, and unidentified metacercariae in gills; Myxobolus sp. in brain; Myxidium salvelini and Chloromyxum majori in kidney; Pseudocapillaria salvelini and adult digenean spp. in the intestine. Only a few parasites, such as the unidentified gill metacercariae, elicted overt pathologic changes. Histology had generally poor sensitivity for detecting parasites; however, it had relatively good specificity. We recommend using both methods for studies or monitoring programs requiring a comprehensive assessment of parasite identification, enumeration, and parasite-related pathology.

Reconstructing the Migratory Behavior and Long-Term Survivorship of Juvenile Chinook Salmon under Contrasting Hydrologic Regimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sturrock, Anna M.; Wikert, J. D.; Heyne, Timothy

The loss of genetic and life history diversity has been documented across many taxonomic groups, and is considered a leading cause of increased extinction risk. Juvenile salmon leave their natal rivers at different sizes, ages and times of the year, and it is thought that this life history variation contributes to their population sustainability, and is thus central to many recovery efforts. However, in order to preserve and restore diversity in life history traits, it is necessary to first understand how environmental factors affect their expression and success. We used otolith 87Sr/ 86Sr in adult Chinook salmon (Oncorhynchus tshawytcha) returningmore » to the Stanislaus River in the California Central Valley (USA) to reconstruct the sizes at which they outmigrated as juveniles in a wetter (2000) and drier (2003) year. We compared rotary screw trap-derived estimates of outmigrant timing, abundance and size with those reconstructed in the adults from the same cohort. This allowed us to estimate the relative survival and contribution of migratory phenotypes (fry, parr, smolts) to the adult spawning population under different flow regimes. Juvenile abundance and outmigration behavior varied with hydroclimatic regime, while downstream survival appeared to be driven by size- and time-selective mortality. Although fry survival is generally assumed to be negligible in this system, >20% of the adult spawners from outmigration year 2000 had outmigrated as fry. In both years, all three phenotypes contributed to the spawning population, however their relative proportions differed, reflecting greater fry contributions in the wetter year (23% vs. 10%) and greater smolt contributions in the drier year (13% vs. 44%). In conclusion, these data demonstrate that the expression and success of migratory phenotypes vary with hydrologic regime, emphasizing the importance of maintaining diversity in a changing climate.« less

A Unified Scaling Law in Spiral Galaxies.

PubMed

Koda; Sofue; Wada

2000-03-01

We investigate the origin of a unified scaling relation in spiral galaxies. Observed spiral galaxies are spread on a plane in the three-dimensional logarithmic space of luminosity L, radius R, and rotation velocity V. The plane is expressed as L~&parl0;VR&parr0;alpha in the I passband, where alpha is a constant. On the plane, observed galaxies are distributed in an elongated region which looks like the shape of a surfboard. The well-known scaling relations L-V (Tully-Fisher [TF] relation), V-R (also the TF relation), and R-L (Freeman's law) can be understood as oblique projections of the surfboard-like plane into two-dimensional spaces. This unified interpretation of the known scaling relations should be a clue to understand the physical origin of all the relations consistently. Furthermore, this interpretation can also explain why previous studies could not find any correlation between TF residuals and radius. In order to clarify the origin of this plane, we simulate formation and evolution of spiral galaxies with the N-body/smoothed particle hydrodynamics method, including cooling, star formation, and stellar feedback. Initial conditions are set to 14 isolated spheres with two free parameters, such as mass and angular momentum. The cold dark matter (h=0.5, Omega0=1) cosmology is considered as a test case. The simulations provide the following two conclusions: (1) The slope of the plane is well reproduced but the zero point is not. This zero-point discrepancy could be solved in a low-density (Omega0<1) and high-expansion (h>0.5) cosmology. (2) The surfboard-shaped plane can be explained by the control of galactic mass and angular momentum.

Status and Monitoring of Natural and Supplemented Chinook Salmon in Johnson Creek, Idaho, 2006-2007 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rabe, Craig D.; Nelson, Douglas D.

The Nez Perce Tribe Johnson Creek Artificial Propagation Enhancement Project (JCAPE) has conducted juvenile and adult monitoring and evaluation studies for its 10th consecutive year. Completion of adult and juvenile Chinook salmon studies were conducted for the purpose of evaluating a small-scale production initiative designed to increase the survival of a weak but recoverable spawning aggregate of summer Chinook salmon Oncorhynchus tshawytscha. The JCAPE program evaluates the life cycle of natural origin (NOR) and hatchery origin (HOR) supplementation fish to quantify the key performance measures: abundance, survival-productivity, distribution, genetics, life history, habitat, and in-hatchery metrics. Operation of a picket stylemore » weir and intensive multiple spawning ground surveys were completed to monitor adult Chinook salmon and a rotary screw trap was used to monitor migrating juvenile Chinook salmon in Johnson Creek. In 2007, spawning ground surveys were conducted on all available spawning habitat in Johnson Creek and one of its tributaries. A total of 63 redds were observed in the index reach and 11 redds for all other reaches for a combined count of 74 redds. Utilization of carcass recovery surveys and adult captures at an adult picket weir yielded a total estimated adult escapement to Johnson Creek of 438 Chinook salmon. Upon deducting fish removed for broodstock (n=52), weir mortality/ known strays (n=12), and prespawning mortality (n=15), an estimated 359 summer Chinook salmon were available to spawn. Estimated total migration of brood year 2005 NOR juvenile Chinook salmon at the rotary screw trap was calculated for three seasons (summer, fall, and spring). The total estimated migration was 34,194 fish; 26,671 of the NOR migrants left in the summer (July 1 to August 31, 2005) as fry/parr, 5,852 left in the fall (September 1 to November 21, 2005) as presmolt, and only 1,671 NOR fish left in the spring (March 1 to June 30, 2006) as smolt. In addition, there were 120,415 HOR supplementation smolts released into Johnson Creek during the week of March 12, 2007. Life stage-specific juvenile survival from Johnson Creek to Lower Granite and McNary dams was calculated for brood year 2005 NOR and HOR supplementation juvenile Chinook salmon. Survival of NOR parr Chinook salmon migrating from Johnson Creek to Lower Granite and McNary dams was 28.2% and 16.2%. Survival of NOR presmolt Chinook salmon migrating from Johnson Creek to Lower Granite and McNary dams was 28.2% and 22.3%. Survival of NOR smolt Chinook salmon migrating from Johnson Creek to Lower Granite and McNary dams was 44.7% and 32.9%. Survival of HOR smolt Chinook salmon migrating from Johnson Creek to Lower Granite and McNary dams was 31.9% and 26.2%. Multi-year analysis on smolt to adult return rate's (SAR's) and progeny to parent ratio's (P:P's) were calculated for NOR and HOR supplementation Brood Year 2002 Chinook salmon. SAR's were calculated from Johnson Creek to Johnson Creek (JC to JC), Lower Granite Dam to Lower Granite (LGD to LGD), and Lower Granite Dam to Johnson Creek (LGD to JC); for NOR fish SAR's were 0.16%, 1.16% and 1.12%, while HOR supplementation SAR's from JC to JC, LGD to LGD and LGD to JC were 0.04%, 0.19% and 0.13%. P:P's for all returning NOR and HOR supplemented adults were under replacement levels at 0.13 and 0.65, respectively. Recruit per spawner estimates (R/S) for Brood Year 2005 adult Chinook salmon were also calculated for NOR and HOR supplemented Chinook salmon at JC and LGD. R/S estimates for NOR and HOR supplemented fish at JC were 231 and 1,745, while R/S estimates at LGD were 67 and 557. Management recommendations address (1) effectiveness of data collection methods, (2) sufficiency of data quality (statistical power) to enable management recommendations, (3) removal of uncertainty and subsequent cessation of M&E activities, and (4) sufficiency of findings for program modifications prior to five-year review.« less

Nonlinear optical and electroabsorption spectra of polydiacetylene crystals and films

NASA Astrophysics Data System (ADS)

Mukhopadhyay, D.; Soos, Z. G.

1996-01-01

Vibronic structure of nonlinear optical (NLO) coefficients is developed within the Condon approximation, displaced harmonic oscillators, and crude adiabatic states. The displacements of backbone modes of conjugated polymers are taken from vibrational data on the ground and 1B excited state. NLO resonances are modeled by three excitations and transition moments taken from Pariser-Parr-Pople (PPP) theory and optimized to polydiacetylene (PDA) spectra in crystals and films, with blue-shifted 1B exciton. The joint analysis of third-harmonic-generation, two-photon absorption, and nondegenerate four-wave-mixing spectra of PDA crystals and films shows weak two-photon absorption to 2A below 1B, leading to overlapping resonances in the THG spectrum, strong two-photon absorption to an nA state some 35% above 1B, and weak Raman resonances in nondegenerate FWM spectra. The full π-π* spectrum contributes to Stark shifts and field-induced transitions, as shown by PPP results for PDA oligomers. The Stark shift dominates high-resolution electroabsorption (EA) spectra of PDA crystals below 10 K. The close correspondence between EA and the first-derivative I'(ω) of the linear absorption above the 1B exciton in PDA crystals provides an experimental separation of vibrational and electronic contributions that limits any even-parity state in this 0.5 eV interval. An oscillator-strength sum rule is applied to the convergence of PDA oligomers with increasing length, N, and the crystal oscillator strengths are obtained without adjustable parameters. The sum rule for the 1B exciton implies large transition moments to higher-energy Ag states, whose locations in recent models are contrasted to PPP results. Joint analysis of NLO and EA spectra clarifies when a few electronic excitations are sufficient, distinguishes between vibrational and electronic contributions, and supports similar π-electron interactions in conjugated molecules and polymers.

Aqueous exposure to Aroclor 1254 modulates the mitogenic response of Atlantic salmon anterior kidney T-cells: indications of short- and long-term immunomodulation.

PubMed

Iwanowicz, Luke R; Lerner, Darren T; Blazer, Vicki S; McCormick, Stephen D

2005-05-15

Polychlorinated biphenyls (PCBs) exist as persistent organic pollutants in numerous river systems in the United States. Unfortunately, some of these rivers are sites of active Atlantic salmon restoration programs, and polychlorinated biphenyls have been implicated as ancillary factors contributing to failed salmon restoration. Here, we investigate the immediate and chronic effects of intermediate duration aqueous PCB exposure (1 or 10 microgL-1 Aroclor 1254) on the mitogen-stimulated lymphoproliferative response of Atlantic salmon anterior kidney leukocytes (AKLs). A short-term study was designed to examine immunomodulation in Atlantic salmon smolts immediately following 21 days of aqueous exposure, while a long-term study evaluated chronic impacts in the mitogen response in parr 15 months post-exposure as larvae. The proliferative response of AKLs to the mitogens concanavalin A (CON A), phytohemaglutinnin-P (PHA-P), pokeweed mitogen (PWM), and lipopolysaccharide were used as an indice of immunomodulation. The proliferative response to the T-cell mitogens CON A and PHA-P was significantly increased in the 10 microgL-1 group (n=10; P=0.043 and 0.002, respectively) immediately following exposure of smolts. Additionally, The PHA-P response was significantly increased in the 1 microgL-1 exposure group (n=10, P=0.036). In fish treated as larvae and tested 15 months later, the PHA-P sensitive populations exhibited elevated proliferation in the 1 and 10 microgL-1 groups (n=12, P<0.04) relative to the vehicle control while the PWM response was significantly increased (n=12, P=0.036) only in the 10 microgL-1 treated groups. These results demonstrate an immunomodulatory effect of PCBs on T-cell mitogen sensitive populations of lymphocytes in Atlantic salmon as well as long-term immunomodulation in PHA-P and PWM sensitive populations.

Aqueous exposure to Aroclor 1254 modulates the mitogenic response of Atlantic salmon anterior kidney T-cells: Indications of short- and long-term immunomodulation

USGS Publications Warehouse

Iwanowicz, L.R.; Lerner, D.T.; Blazer, V.S.; McCormick, S.D.

2005-01-01

Polychlorinated biphenyls (PCBs) exist as persistent organic pollutants in numerous river systems in the United States. Unfortunately, some of these rivers are sites of active Atlantic salmon restoration programs, and polychlorinated biphenyls have been implicated as ancillary factors contributing to failed salmon restoration. Here, we investigate the immediate and chronic effects of intermediate duration aqueous PCB exposure (1 or 10 ??g L-1 Aroclor 1254) on the mitogen-stimulated lymphoproliferative response of Atlantic salmon anterior kidney leukocytes (AKLs). A short-term study was designed to examine immunomodulation in Atlantic salmon smolts immediately following 21 days of aqueous exposure, while a long-term study evaluated chronic impacts in the mitogen response in parr 15 months post-exposure as larvae. The proliferative response of AKLs to the mitogens concanavalin A (CON A), phytohemaglutinnin-P (PHA-P), pokeweed mitogen (PWM), and lipopolysaccharide were used as an indice of immunomodulation. The proliferative response to the T-cell mitogens CON A and PHA-P was significantly increased in the 10 ??g L-1 group (n = 10; P = 0.043 and 0.002, respectively) immediately following exposure of smolts. Additionally, The PHA-P response was significantly increased in the 1 ??g L-1 exposure group (n = 10, P = 0.036). In fish treated as larvae and tested 15 months later, the PHA-P sensitive populations exhibited elevated proliferation in the 1 and 10 ??g L-1 groups (n = 12, P < 0.04) relative to the vehicle control while the PWM response was significantly increased (n = 12, P = 0.036) only in the 10 ??g L-1 treated groups. These results demonstrate an immunomodulatory effect of PCBs on T-cell mitogen sensitive populations of lymphocytes in Atlantic salmon as well as long-term immunomodulation in PHA-P and PWM sensitive populations. ?? 2005 Elsevier B.V. All rights reserved.

Rapid activation of gill Na+,K+-ATPase in the euryhaline teleost Fundulus heteroclitus

USGS Publications Warehouse

Mancera, J.M.; McCormick, S.D.

2000-01-01

The rapid activation of gill Na+,K+-ATPase was analyzed in the mummichog (Fundulus heteroclitus) and Atlantic salmon (Salmo salar) transferred from low salinity (0.1 ppt) to high salinity (25-35 ppt). In parr and presmolt, Salmo salar gill Na+,K+-ATPase activity started to increase 3 days after transfer. Exposure of Fundulus heteroclitus to 35 ppt seawater (SW) induced a rise in gill Na+,K+-ATPase activity 3 hr after transfer. After 12 hr, the values dropped to initial levels but showed a second significant increase 3 days after transfer. The absence of detergent in the enzyme assay resulted in lower values of gill Na+,K+-ATPase, and the rapid increase after transfer to SW was not observed. Na+,K+-ATPase activity of gill filaments in vitro for 3 hr increased proportionally to the osmolality of the culture medium (600 mosm/kg > 500 mosm/kg > 300 mosm/kg). Osmolality of 800 mosm/kg resulted in lower gill Na+,K+-ATPase activity relative to 600 mosm/kg. Increasing medium osmolality to 600 mosm/kg with mannitol also increased gill Na+,K+-ATPase. Cycloheximide inhibited the increase in gill Na+,K+-ATPase activity observed in hyperosmotic medium in a dose-dependent manner (10-4 M > 10-5 M > 10-6 M). Actinomycin D or bumetanide in the culture (doses of 10-4 M, 10-5 M, and 10-6 M) did not affect gill Na+,K+-ATPase. Injection of fish with actinomycin D prior to gill organ culture, however, prevented the increase in gill Na+,K+-ATPase activity in hyperosmotic media. The results show a very rapid and transitory increase in gill Na+,K+-ATPase activity in the first hours after the transfer of Fundulus heteroclitus to SW that is dependent on translational and transcriptional processes. (C) 2000 Wiley-Liss, Inc.

Can stream and riparian restoration offset climate change impacts to salmon populations?

PubMed

Justice, Casey; White, Seth M; McCullough, Dale A; Graves, David S; Blanchard, Monica R

2017-03-01

Understanding how stream temperature responds to restoration of riparian vegetation and channel morphology in context of future climate change is critical for prioritizing restoration actions and recovering imperiled salmon populations. We used a deterministic water temperature model to investigate potential thermal benefits of riparian reforestation and channel narrowing to Chinook Salmon populations in the Upper Grande Ronde River and Catherine Creek basins in Northeast Oregon, USA. A legacy of intensive land use practices in these basins has significantly reduced streamside vegetation and increased channel width across most of the stream network, resulting in water temperatures that far exceed the optimal range for salmon growth and survival. By combining restoration scenarios with climate change projections, we were able to evaluate whether future climate impacts could be offset by restoration actions. A combination of riparian restoration and channel narrowing was predicted to reduce peak summer water temperatures by 6.5 °C on average in the Upper Grande Ronde River and 3.0 °C in Catherine Creek in the absence of other perturbations. These results translated to increases in Chinook Salmon parr abundance of 590% and 67% respectively. Although projected climate change impacts on water temperature for the 2080s time period were substantial (i.e., median increase of 2.7 °C in the Upper Grande Ronde and 1.5 °C in Catherine Creek), we predicted that basin-wide restoration of riparian vegetation and channel width could offset these impacts, reducing peak summer water temperatures by about 3.5 °C in the Upper Grande Ronde and 1.8 °C in Catherine Creek. These results underscore the potential for riparian and stream channel restoration to mitigate climate change impacts to threatened salmon populations in the Pacific Northwest. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Clinical trials update from the American College of Cardiology 2007: ALPHA, EVEREST, FUSION II, VALIDD, PARR-2, REMODEL, SPICE, COURAGE, COACH, REMADHE, pro-BNP for the evaluation of dyspnoea and THIS-diet.

PubMed

Cleland, John G F; Coletta, Alison P; Clark, Andrew L

2007-01-01

This article provides information and a commentary on trials relevant to the pathophysiology, prevention and treatment of heart failure, presented at the American College of Cardiology meeting in March 2007. Unpublished reports should be considered as preliminary data, as analyses may change in the final publication. The ALPHA study suggested that patients with heart failure (HF) due to idiopathic dilated cardiomyopathy who have a negative T-wave alternans test have a good prognosis and are unlikely to benefit from ICD therapy. EVEREST provides some evidence of short-term symptom benefit of tolvaptan in patients with acute decompensated HF but no clinically important long-term benefit. FUSION II failed to show a benefit of nesiritide in patients with chronic decompensated HF. Reducing blood pressure in hypertensive patients improved diastolic dysfunction in VALIDD. Eplerenone did not improve left ventricular remodelling in mild to moderate chronic HF. Selecting HF patients for revascularisation using FDG-PET imaging did not significantly improve outcome. Crataegus extract added to standard HF therapy did not reduce morbidity or mortality in SPICE. The COURAGE study, conducted in patients without HF or major cardiac dysfunction, showed that PCI did not reduce cardiac morbidity or mortality and can be safely deferred in patients with stable coronary disease on optimal medical therapy. The COACH study failed to show that HF nurse-intervention could reduce hospitalisations but did show trends to lower mortality, especially amongst patients with reduced ejection fraction; however, the smaller REMADHE study suggested striking benefits on morbidity and mortality. A large study of BNP provided additional information on its ability to distinguish cardiac and pulmonary breathlessness. The importance of dietary intervention in post-MI patients was highlighted by the findings of THIS-diet study.

Exposure to fuel-oil ash and welding emissions during the overhaul of an oil-fired boiler.

PubMed

Liu, Youcheng; Woodin, Mark A; Smith, Thomas J; Herrick, Robert F; Williams, Paige L; Hauser, Russ; Christiani, David C

2005-09-01

The health effects of exposure to vanadium in fuel-oil ash are not well described at levels ranging from 10 to 500 microg/m(3). As part of a larger occupational epidemiologic study that assessed these effects during the overhaul of a large oil-fired boiler, this study was designed to quantify boilermakers' exposures to fuel-oil ash particles, metals, and welding gases, and to identify determinants of these exposures. Personal exposure measurements were conducted on 18 boilermakers and 11 utility workers (referents) before and during a 3-week overhaul. Ash particles < 10 microm in diameter (PM(10), mg/m(3)) were sampled over full work shifts using a one-stage personal size selective sampler containing a polytetrafluoroethylene filter. Filters were digested using the Parr bomb method and analyzed for the metals vanadium (V), nickel (Ni), iron (Fe), chromium (Cr), cadmium (Cd), lead (Pb), manganese (Mn), and arsenic (As) by inductively coupled plasma mass spectrometry. Nitrogen dioxide (NO(2)) was measured with an Ogawa passive badge-type sampler and ozone (O(3)) with a personal active pump sampler.Time-weighted average (TWA) exposures were significantly higher (p < 0.05) for boilermakers than for utility workers for PM(10) (geometric mean: 0.47 vs. 0.13 mg/m(3)), V (8.9 vs. 1.4 microg/m(3)), Ni (7.4 vs. 1.8 microg/m(3)) and Fe (56.2 vs. 11.2 microg/m(3)). Exposures were affected by overhaul time periods, tasks, and work locations. No significant increases were found for O(3) or NO(2) for boilermakers or utility workers regardless of overhaul period or task group. Fuel-oil ash was a major contributor to boilermakers' exposure to PM(10) and metals. Vanadium concentrations sometimes exceeded the 2003 American Conference of Governmental Industrial Hygienists (ACGIH) threshold limit value.

The Temperature and Cooling Age of the White Dwarf Companion to the Millisecond Pulsar PSR B1855+09.

PubMed

van Kerkwijk MH; Bell; Kaspi; Kulkarni

2000-02-10

We report on Keck and Hubble Space Telescope observations of the binary millisecond pulsar PSR B1855+09. We detect its white dwarf companion and measure mF555W=25.90+/-0.12 and mF814W=24.19+/-0.11 (Vega system). From the reddening-corrected color, (mF555W-mF814W&parr0;0=1.06+/-0.21, we infer a temperature Teff=4800+/-800 K. The white dwarf mass is known accurately from measurements of the Shapiro delay of the pulsar signal, MC=0.258+0.028-0.016 M middle dot in circle. Hence, given a cooling model, one can use the measured temperature to determine the cooling age. The main uncertainty in the cooling models for such low-mass white dwarfs is the amount of residual nuclear burning, which is set by the thickness of the hydrogen layer surrounding the helium core. From the properties of similar systems, it has been inferred that helium white dwarfs form with thick hydrogen layers, with mass greater, similar3x10-3 M middle dot in circle, which leads to significant additional heating. This is consistent with expectations from simple evolutionary models of the preceding binary evolution. For PSR B1855+09, though, such models lead to a cooling age of approximately 10 Gyr, which is twice the spin-down age of the pulsar. It could be that the spin-down age were incorrect, which would call the standard vacuum dipole braking model into question. For two other pulsar companions, however, ages well over 10 Gyr are inferred, indicating that the problem may lie with the cooling models. There is no age discrepancy for models in which the white dwarfs are formed with thinner hydrogen layers ( less, similar3x10-4 M middle dot in circle).

Photoelectron spectroscopy of B4O4-: Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters

NASA Astrophysics Data System (ADS)

Tian, Wen-Juan; Zhao, Li-Juan; Chen, Qiang; Ou, Ting; Xu, Hong-Guang; Zheng, Wei-Jun; Zhai, Hua-Jin; Li, Si-Dian

2015-04-01

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B4O40/- clusters. The measured PES spectra of B4O4- exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of Cs B4O4- (2A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D2h B4O4- (2B2g) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B2O2 core bonded with terminal BO and/or BO2 groups. The same Y-shaped and rhombic structures are also located for the B4O4 neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B4O40/- clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B4O40/- clusters. This work is the first experimental study on a molecular system with an o-bond.

Rescue, Archival and Discovery of Tsunami Events on Marigrams

NASA Astrophysics Data System (ADS)

Eble, M. C.; Wright, L. M.; Stroker, K. J.; Sweeney, A.; Lancaster, M.

2017-12-01

The Big Earth Data Initiative made possible the reformatting of paper marigram records on which were recorded measurements of the 1946, 1952, 1960, and 1964 tsunamis generated in the Pacific Ocean. Data contained within each record were determined to be invaluable for tsunami researchers and operational agencies with a responsibility for issuing warnings during a tsunami event. All marigrams were carefully digitized and metadata were generated to form numerical datasets in order to provide the tsunami and other research and application-driven communities with quality data. Data were then packaged as CF-compliant netCDF datafiles and submitted to the NOAA Centers for Environmental Information for long-term stewardship, archival, and public discovery of both original scanned images and data in digital netCDF and CSC formats. The PNG plots of each time series were generated and included with data packages to provide a visual representation of the numerical data sets. ISO-compliant metadata were compiled for the collection at the event level and individual DOIs were minted for each of the four events included in this project. The procedure followed to reformat each record in this four-event subset of the larger NCEI scanned marigram inventory is presented and discussed. The practical use of these data is presented to highlight that even infrequent measurements of tsunamis hold information that may potentially help constrain earthquake rupture area, provide estimates of earthquake co-seismic slip distribution, identify subsidence or uplift, and significantly increase the holdings of situ data available for tsunami model validation. These same data may also prove valuable to the broader global tide community for validation and further development of tide models and for investigation into the stability of tidal harmonic constants. Data reformatted as part of this project are PARR compliant and meet the requirements for Data Management, Discoverability, Accessibility, Documentation, Readability, and Data Preservation and Stewardship as per the Big Earth Data Initiative.

Spin-Controlled Conductivity in a Thiophene-Functionalized Iron-Bis(dicarbollide)

NASA Astrophysics Data System (ADS)

Beach, Benjamin; Sauriol, Dustin; Derosa, Pedro

2016-04-01

The relationship between spin state and conductivity is studied for a thiophene-functionalized iron(III)-bis(dicarbollide) with one or two thiophenes at each end of the cage. Iron has a high ground state spin that can be adjusted by external electromagnetic fields to produce different magnetic states. The hypothesis explored here is that changes in the spin state of these Fe-containing molecules can lead to significant changes in molecular conductivity. Two examples of the possible application of such spin-dependent conductivity are its use as a molecular switch, the basic building block in digital logic, or as a memory bit. The molecules were first optimized using the Becke-3 Lee-Yang-Parr functional (B3LYP) with the 6-31G(d) basis set. A relaxed molecular geometry at each spin state was then placed between gold electrodes to conduct spin-polarized electron transport calculations with the density functional theory/non-equilibrium Green's functions formalism. The revised Perdew-Burke-Ernzerhf solids exchange-correlation functional (PBES) with double zeta polarized basis set was used. The result of these calculations show that the conductivity increases with the spin state. The cage structure is shown to exhibit fully delocalized molecular orbitals (MOs) appropriate for high conductivity and thus, in this system, the conductivity depends on the position of the MOs relative to the Fermi level. Minority spins are responsible for the conductivity of the doublet spin state while majority spins dominate for the quartet and sextet spin states as they are found closer to the Fermi level when they are occupied. Energy calculations predict a difference in energy between the more and the less conductive spin states (sextet and doublet respectively) that is 15-20 times greater than the thermal energy, which would imply stability at room temperature; however, the energy difference is sufficiently small that transitions between spin states can be induced.

Monitoring and Evaluation Plan for the Nez Perce Tribal Hatchery, 1996 Technical Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steward, Cleveland R.

1996-08-01

The Nez Perce Tribe has proposed to build and operate the Nez Perce Tribal Hatchery (NPTH) in the Clearwater River subbasin of Idaho for the purpose of restoring self-sustaining populations of spring, summer, and fall chinook salmon to their native habitats. The project comprises a combination of incubation and rearing facilities, satellite rearing facilities, juvenile and adult collection sites, and associated production and harvest management activities. As currently conceived, the NPTH program will produce approximately 768,000 spring chinook parr, 800,000 summer chinook fry, and 2,000,000 fall chinook fry on an annual basis. Hatchery fish would be spawned, reared, and releasedmore » under conditions that promote wild-type characteristics, minimize genetic changes in both hatchery and wild chinook populations, and minimize undesirable ecological interactions. The primary objective is to enable hatchery-produced fish to return to reproduce naturally in the streams in which they are released. These and other characteristics of the project are described in further detail in the Nez Perce Tribal Hatchery Master Plan (Larson and Mobrand 1992), the 1995 Supplement to the Master Plan (Johnson et al. 1995), and the Nez Perce Tribal Hatchery Program Environmental Impact Statement (Bonneville Power Administration et al. 1996). The report in hand is referred to in project literature as the NPTH Monitoring and Evaluation (M&E) Plan. This report describes monitoring and evaluation activities that will help NPTH managers determine. whether they were successful in restoring chinook salmon populations and avoiding adverse ecological impacts. Program success will be gauged primarily by changes in the abundance and distribution of supplemented chinook populations. The evaluation of project-related impacts will focus on the biological effects of constructing and operating NPTH hatchery facilities, introducing hatchery fish into the natural environment, and removing or displacing wild fish, including targeted chinook, non-targeted chinook, and resident species.« less

Development of schooling behaviour during the downstream migration of Atlantic salmon Salmo salar smolts in a chalk stream.

PubMed

Riley, W D; Ibbotson, A T; Maxwell, D L; Davison, P I; Beaumont, W R C; Ives, M J

2014-10-01

The downstream migratory behaviour of wild Atlantic salmon Salmo salar smolts was monitored using passive integrated transponder (PIT) antennae systems over 10 years in the lower reaches of a small chalk stream in southern England, U.K. The timing of smolt movements and the likely occurrence of schooling were investigated and compared to previous studies. In nine of the 10 consecutive years of study, the observed diel downstream patterns of S. salar smolt migration appeared to be synchronized with the onset of darkness. The distribution of time intervals between successive nocturnal detections of PIT-tagged smolts was as expected if generated randomly from observed hourly rates. There were, however, significantly more short intervals than expected for smolts detected migrating during the day. For each year from 2006 to 2011, the observed 10th percentile of the daytime intervals was <4 s, compared to ≥55 s for the simulated random times, indicating greater incidence of groups of smolts. Groups with the shortest time intervals between successive PIT tag detections originated from numerous parr tagging sites (used as a proxy for relatedness). The results suggest that the ecological drivers influencing daily smolt movements in the lower reaches of chalk stream catchments are similar to those previously reported at the onset of migration for smolts leaving their natal tributaries; that smolts detected migrating during the night are moving independently following initiation by a common environmental factor (presumably darkness), whereas those detected migrating during the day often move in groups, and that such schools may not be site (kin)-structured. The importance of understanding smolt migratory behaviour is considered with reference to stock monitoring programmes and enhancing downstream passage past barriers. © 2014 Crown copyright. Journal of Fish Biology © 2014 The Fisheries Society of the British Isles.

Estimating the effective number of breeders from single parr samples for conservation monitoring of wild populations of Atlantic salmon Salmo salar.

PubMed

Bacles, C F E; Bouchard, C; Lange, F; Manicki, A; Tentelier, C; Lepais, O

2018-03-01

This study assesses whether the effective number of breeders (N b ) can be estimated using a time and cost-effective protocol using genetic sibship reconstruction from a single sample of young-of-the-year (YOY) for the purposes of Atlantic salmon Salmo salar population monitoring. N b was estimated for 10 consecutive reproductive seasons for S. salar in the River Nivelle, a small population located at the rear-edge of the species distribution area in France, chronically under its conservation limit and subjected to anthropogenic and environmental changes. Subsampling of real and simulated data showed that accurate estimates of N b can be obtained from YOY genotypes, collected at moderate random sampling intensity, achievable using routine juvenile electrofishing protocols. Spatial bias and time elapsed since spawning were found to affect estimates, which must be accounted for in sampling designs. N b estimated in autumn for S. salar in the River Nivelle was low and variable across years from 23 (95% C.I. 14-41) to 75 (53-101) and was not statistically correlated with the estimated number of returning adults, but it was positively correlated with the estimated number of YOY at age 9 months. N b was found to be lower for intermediate levels of redd aggregation, suggesting that the strength of the competition between males to access females affects reproductive success variance depending on redd spatial configuration. Thus, environmental factors such as habitat availability and quality for spawning and YOY development predominate over demographic ones (number of returning adults) in driving long-term population viability for S. salar in the River Nivelle. This study showcases N b as an integrated parameter, encompassing demographic and ecological information about a reproductive event, relevant to the assessment of both short-term effects of management practices and long-term population conservation status. © 2018 The Fisheries Society of the British Isles.

ONIOM Study of Chemical Reactions in Microsolvation Clusters: (H2O)(n)CH3Cl+OH-(H2O)(m) (n+m = 1 and 2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Re, Suyong; Morokuma, Keiji

2001-07-07

The reliability of the two-layered ONIOM (our own N-layered molecular orbital + molecular mechanics) method was examined for the investigation of the SN2 reaction pathway (reactants, reactant complexes, transition states, product complexes, and products) between CH3Cl and an OH- ion in microsolvation clusters with one or two water molecules. Only the solute part, CH3Cl and OH-, was treated at a high level of molecular orbital (MO) theory, and all solvent water molecules were treated at a low MO level. The ONIOM calculation at the MP2 (Moller-Plesset second order perturbation)/aug-cc-pVDZ (augmented correlation-consistent polarized valence double-zeta basis set) level of theory asmore » the high level coupled with the B3LYP (Becke 3 parameter-Lee-Yag-Parr)/6-31+G(d) as the low level was found to reasonably reproduce the "target"geometries at the MP2/aug-cc-pVDZ level of theory. The energetics can be further improved to an average absolute error of <1.0 kcal/mol per solvent water molecule relative to the target CCSD(T) (coupled cluster singles and doubles with triples by perturbation)/aug-cc-pVDZ level by using the ONIOM method in which the high level was CCSD(T)/aug-cc-pVDZ level with the low level of MP2/aug-cc-pVDZ. The present results indicate that the ONIOM method would be a powerful tool for obtaining reliable geometries and energetics for chemical reactions in larger microsolvated clusters with a fraction of cost of the full high level calculation, when an appropriate combination of high and low level methods is used. The importance of a careful test is emphasized.« less

Anadromous salmonids in the Delta: New science 2006–2016

USGS Publications Warehouse

Perry, Russell W.; Buchanan, Rebecca A.; Brandes, Patricia L.; Burau, Jon R.; Israel, Joshua A

2016-01-01

As juvenile salmon enter the Sacramento–SanJoaquin River Delta (“the Delta”) they disperse among its complex channel network where they are subject to channel-specific processes that affect their rate of migration, vulnerability to predation, feeding success, growth rates, and ultimately, survival. In the decades before 2006, tools available to quantify growth, dispersal, and survival of juvenile salmon in this complex channel network were limited.Fortunately, thanks to technological advances such as acoustic telemetry and chemical and structural otolith analysis, much has been learned over the past decade about the role of the Delta in the life cycle of juvenile salmon. Here, we review new science between 2006and 2016 that sheds light on how different life stages and runs of juvenile salmon grow, move, and survive in the complex channel network of the Delta. One of the most important advances during the past decade has been the widespread adoption of acoustic telemetry techniques. Use of telemetry has shed light on how survival varies among alternative migration routes and the proportion of fish that use each migration route. Chemical and structural analysis of otoliths has provided insights about when juveniles left their natal river and provided evidence of extended rearing in the brackish or saltwater regions of the Delta. New advancements in genetics now allow individuals captured by trawls to be assigned to specific runs. Detailed information about movement and survival in the Delta has spurred development of agent-based models of juvenile salmon that are coupled to hydrodynamic models. Although much has been learned, knowledge gaps remain about how very small juvenile salmon (fry and parr) use the Delta. Understanding how all life stages of juvenile salmon grow, rear, and survive in the Delta is critical for devising management strategies that support a diversity of life history strategies.

The notochord in Atlantic salmon (Salmo salar L.) undergoes profound morphological and mechanical changes during development.

PubMed

Kryvi, Harald; Rusten, Iselin; Fjelldal, Per Gunnar; Nordvik, Kari; Totland, Geir K; Karlsen, Tine; Wiig, Helge; Long, John H

2017-11-01

We present the development of the notochord of the Atlantic salmon (Salmo salar L.), from early embryo to sexually mature fish. Over the salmon's lifespan, profound morphological changes occur. Cells and gross structures of the notochord reorganize twice. In the embryo, the volume of the notochord is dominated by large, vacuolated chordocytes; each cell can be modeled as a hydrostat organized into a larger cellular-hydrostat network, structurally bound together with desmosomes. After the embryo hatches and grows into a fry, vacuolated chordocytes disappear, replaced by extracellular lacunae. The formation of mineralized, segmental chordacentra stiffens the notochord and creates intervertebral joints, where tissue strain during lateral bending is now focused. As development proceeds towards the parr stage, a process of devacuolization and intracellular filament accumulation occur, forming highly dense, non-vacuolated chordocytes. As extracellular lacunae enlarge, they are enclosed by dense filamentous chordocytes that form transverse intervertebral septa, which are connected to the intervertebral ligaments, and a longitudinal notochordal strand. In the vertebral column of pelagic adults, large vacuolated chordocytes reappear; cells of this secondary population have a volume up to 19 000 times larger than the primary vacuolated chordocytes of the early notochord. In adults the lacunae have diminished in relative size. Hydrostatic pressure within the notochord increases significantly during growth, from 525 Pa in the alevins to 11 500 Pa in adults, at a rate of increase with total body length greater than that expected by static stress similarity. Pressure and morphometric measurements were combined to estimate the stress in the extracellular material of the notochordal sheath and intervertebral ligaments and the flexural stiffness of the axial skeleton. The functional significance of the morphological changes in the axial skeleton is discussed in relation to the different developmental stages and locomotor behavior changes over the lifespan of the fish. © 2017 The Authors Journal of Anatomy published by John Wiley & Sons Ltd on behalf of Anatomical Society.

Characterization of pneumococcal purpura-producing principle.

PubMed

Chetty, C; Kreger, A

1980-07-01

Purpura was grossly observable in albino mice 6 to 8 h after the intraperitoneal injection of sterile, deoxyribonuclease-treated, cell-free extracts prepared by sodium deoxycholate-induced lysis, sonic disruption, Parr bomb treatment, autolysis without sodium deoxycholate, or alternate freezing and thawing of washed suspensions of Streptococcus pneumoniae type I. Cell-free extracts obtained from sonically disrupted, heat-killed cells (100 degrees C for 20 min) did not contain purpurogenic activity. The reaction was maximal at approximately 24 h postinjection, started to fade slowly after 24 to 48 h, and usually was not grossly observable by 4 to 6 days postinjection. The purpura-producing principle (PPP) in the cell-free extract was purified by sequential ammonium sulfate precipitation, protamine sulfate precipitation, Sepharose 6B gel filtration, wheat germ lectin-Sepharose 6MB affinity chromatography, ribonuclease and trypsin treatment, and a second Sepharose 6B gel filtration step. The final preparation (i) contained glucosamine (5.6%), muramic acid (8.0%), neutral carbohydrate (12.8%), phosphate (8.0%), orcinol-reactive material (6.0%), and Lowry-reactive material (1.6%), and (ii) was free of detectable amounts of deoxyribonucleic acid, capsular polysaccharide, neuraminidase, cytolysin, and hyaluronidase. The isoelectric point and molecular size of the PPP were approximately pI 3.0 and several million daltons, respectively, and the activity remained in the supernatant fluid after centrifugation for 1 day at 105,000 x g. PPP activity was destroyed by incubation with egg white lysozyme and sodium metaperiodate but was resistant to trypsin, pronase, alpha-amylase, deoxyribonuclease, ribonuclease, alkaline phosphatase, pancreatic lipase, 7% trichloroacetic acid, 6 M urea, autoclaving (121 degrees C) for 30 min, and mild acid and alkali exposure. Our observations indicate that the PPP requires intact beta-1,4-glucosidic linkages for activity and support the working hypothesis that activity is associated with pneumococcal peptidoglycan solubilized by the bacterium's autolysin.

Density functionalized [RuII(NO)(Salen)(Cl)] complex: Computational photodynamics and in vitro anticancer facets.

PubMed

Mir, Jan Mohammad; Jain, N; Jaget, P S; Maurya, R C

2017-09-01

Photodynamic therapy (PDT) is a treatment that uses photosensitizing agents to kill cancer cells. Scientific community has been eager for decades to design an efficient PDT drug. Under such purview, the current report deals with the computational photodynamic behavior of ruthenium(II) nitrosyl complex containing N, N'-salicyldehyde-ethylenediimine (SalenH 2 ), the synthesis and X-ray crystallography of which is already known [Ref. 38,39]. Gaussian 09W software package was employed to carry out the density functional (DFT) studies. DFT calculations with Becke-3-Lee-Yang-Parr (B3LYP)/Los Alamos National Laboratory 2 Double Z (LanL2DZ) specified for Ru atom and B3LYP/6-31G(d,p) combination for all other atoms were used using effective core potential method. Both, the ground and excited states of the complex were evolved. Some known photosensitizers were compared with the target complex. Pthalocyanine and porphyrin derivatives were the compounds selected for the respective comparative study. It is suggested that effective photoactivity was found due to the presence of ruthenium core in the model complex. In addition to the evaluation of theoretical aspects in vitro anticancer aspects against COLO-205 human cancer cells have also been carried out with regard to the complex. More emphasis was laid to extrapolate DFT to depict the chemical power of the target compound to release nitric oxide. A promising visible light triggered nitric oxide releasing power of the compound has been inferred. In vitro antiproliferative studies of [RuCl 3 (PPh 3 ) 3 ] and [Ru(NO)(Salen)(Cl)] have revealed the model complex as an excellent anticancer agent. From IC 50 values of 40.031mg/mL in former and of 9.74mg/mL in latter, it is established that latter bears more anticancer potentiality. From overall study the DFT based structural elucidation and the efficiency of NO, Ru and Salen co-ligands has shown promising drug delivery property and a good candidacy for both chemotherapy as well as light therapy. Copyright © 2017 Elsevier B.V. All rights reserved.

Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

NASA Astrophysics Data System (ADS)

Risser, Steven Michael

This dissertation advances the theoretical knowledge of the nonlinear polarizabilities of conjugated molecules. The unifying feature of these molecules is an extended delocalized pi electron structure. The pi electrons dominate the electronic properties of the molecules, allowing prediction of molecular properties based on the treatment of just the pi electrons. Two separate pi electron Hamiltonians are used in the research. The principal Hamiltonian used is the non-interacting single-particle Huckel Hamiltonian, which replaces the Coulomb interaction among the pi electrons with a mean field interaction. The simplification allows for exact solution of the Hamiltonian for large molecules. The second Hamiltonian used for this research is the interacting multi-particle Pariser-Parr-Pople (PPP) Hamiltonian, which retains explicit Coulomb interactions. This limits exact solutions to molecules containing at most eight electrons. The molecular properties being investigated are the linear polarizability, and the second and third order hyperpolarizabilities. The hyperpolarizabilities determine the nonlinear optical response of materials. These molecular parameters are determined by two independent approaches. The results from the Huckel Hamiltonian are obtained through first, second and third order perturbation theory. The results from the PPP Hamiltonian are obtained by including the applied field directly in the Hamiltonian and determining the ground state energy at a series of field strengths. By fitting the energy to a polynomial in field strength, the polarizability and hyperpolarizabilities are determined. The Huckel Hamiltonian is used to calculate the third order hyperpolarizability of polyenes. These calculations were the first to show the average hyperpolarizability of the polyenes to be positive, and also to show the saturation of the hyperpolarizability. Comparison of these Huckel results to those from the PPP Hamiltonian shows the lack of explicit Coulomb interactions in the Huckel Hamiltonian results in calculated hyperpolarizabilities that are much larger than the experimentally determined values. Comparison of hyperpolarizabilities calculated for small benzene derivatives using both the Huckel and PPP Hamiltonians shows that inclusion of explicit Coulomb interactions is not as significant for aromatic molecules. This assertion is supported by comparison of the calculated results to the experimentally determined values. This allows for predictions of the hyperpolarizability of various liquid crystal molecules to be made.

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions.

PubMed

Wu, Wenjie; Wu, Zemin; Rong, Chunying; Lu, Tian; Huang, Ying; Liu, Shubin

2015-07-23

The electrophilic aromatic substitution for nitration, halogenation, sulfonation, and acylation is a vastly important category of chemical transformation. Its reactivity and regioselectivity is predominantly determined by nucleophilicity of carbon atoms on the aromatic ring, which in return is immensely influenced by the group that is attached to the aromatic ring a priori. In this work, taking advantage of recent developments in quantifying nucleophilicity (electrophilicity) with descriptors from the information-theoretic approach in density functional reactivity theory, we examine the reactivity properties of this reaction system from three perspectives. These include scaling patterns of information-theoretic quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy and information gain at both molecular and atomic levels, quantitative predictions of the barrier height with both Hirshfeld charge and information gain, and energetic decomposition analyses of the barrier height for the reactions. To that end, we focused in this work on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase. We also considered 19 substituting groups, 9 of which are ortho/para directing and the other 9 meta directing, besides the case of R = -H. Similar scaling patterns for these information-theoretic quantities found for stable species elsewhere were disclosed for these reactions systems. We also unveiled novel scaling patterns for information gain at the atomic level. The barrier height of the reactions can reliably be predicted by using both the Hirshfeld charge and information gain at the regioselective carbon atom. The energy decomposition analysis ensued yields an unambiguous picture about the origin of the barrier height, where we showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and steric effects are minor but indispensable. Results obtained in this work should shed new light for better understanding of the factors governing the reactivity for this class of reactions and assisting ongoing efforts for the design of new and more efficient catalysts for such kind of transformations.

Rank of coal beds of the Narragansett basin, Massachusetts and Rhode Island

USGS Publications Warehouse

Lyons, P.C.; Chase, H.B.

1981-01-01

Coal of the Narragansett basin generally has been considered to be anthracite and/or meta-anthracite. However, no single reliable method has been used to distinguish these two ranks in this basin. Three methods - chemical, X-ray, and petrographic - have been used with some degree of success on coal of the Narragansett basin, but too often the results are in conflict. Chemical methods have been limited by inadequate sampling on a coal-bed-by-coal-bed basis and by a lack of analyses made according to (American Society for Testing and Materials, 1974) standard specifications. In addition, when corrections are made by using the Parr formulas, as required by the ASTM (1974) procedures, the generally high to very high ash content of coal from the Narragansett basin causes the fixed-carbon content to appear higher than it actually is. X-ray methods using the degree of graphitization as a measure of rank are not reliable because some of the graphite is related to shearing and brecciation associated with folding and faulting. Petrographic methods using reflectance on vitrinite give results that are generally consistent with results from chemical determinations. However, it is not clear whether the mean maximum reflectance or mean bireflectance is a better indicator of similar rank of such high-rank coals that have been structurally deformed. Coal from the Cranston Mine, RI, is probably meta-anthracite and coal from the Portsmouth Mine is probably anthracite. These ranks are based on chemical,X-ray, and petrographic data and are supported by associated metamorphic mineral assemblages that indicate that the Cranston Mine is in a higher metamorphic zone than the zone containing the Porthmouth Mine. Interpretation of the rank of Mansfield, MA, coal on the basis of extant chemical data is difficult because it is an impure coal with an ash content of 33 to 50%. Reflectance data indicate that the Mansfield, Foxborough, and Plainville coals in the northern part of the Narragansett basin are meta-anthracite but this is in disagreement with the rank suggested by the low degree of metamorphism of the associated rocks. ?? 1981.

Simulation of circularly polarized luminescence spectra using coupled cluster theory

NASA Astrophysics Data System (ADS)

McAlexander, Harley R.; Crawford, T. Daniel

2015-04-01

We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar that TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL signal but a weak circular dichroism signal.

Simulation of circularly polarized luminescence spectra using coupled cluster theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

McAlexander, Harley R.; Crawford, T. Daniel, E-mail: crawdad@vt.edu

2015-04-21

We report the first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory. Using a test set of eight chiral ketones, we compare both dipole and rotatory strengths for absorption (electronic circular dichroism) and emission to the results from time-dependent density-functional theory (TD-DFT) and available experimental data for both valence and Rydberg transitions. For two of the compounds, we obtained optimized geometries of the lowest several excited states using both EOM-CCSD and TD-DFT and determined that structures and EOM-CCSD transition properties obtained with each structure were sufficiently similar thatmore » TD-DFT optimizations were acceptable for the remaining test cases. Agreement between EOM-CCSD and the Becke three-parameter exchange function and Lee-Yang-Parr correlation functional (B3LYP) corrected using the Coulomb attenuating method (CAM-B3LYP) is typically good for most of the transitions, though agreement with the uncorrected B3LYP functional is significantly worse for all reported properties. The choice of length vs. velocity representation of the electric dipole operator has little impact on the EOM-CCSD transition strengths for nearly all of the states we examined. For a pair of closely related β, γ-enones, (1R)-7-methylenebicyclo[2.2.1]heptan-2-one and (1S)-2-methylenebicyclo[2.2.1]heptan-7-one, we find that EOM-CCSD and CAM-B3LYP agree with the energetic ordering of the two possible excited-state conformations, resulting in good agreement with experimental rotatory strengths in both absorption and emission, whereas B3LYP yields a qualitatively incorrect result for the CPL signal of (1S)-2-methylenebicyclo[2.2.1]heptan-7-one. Finally, we predict that one of the compounds considered here, trans-bicyclo[3.3.0]octane-3,7-dione, is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL signal but a weak circular dichroism signal.« less

Theoretical study of mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes.

PubMed

Groen, C P; Oskam, A; Kovács, A

2000-12-25

The structure, bonding and vibrational properties of the mixed LiLnX4 (Ln = La, Dy; X = F, Cl, Br, I) rare earth/alkali halide complexes were studied using various quantum chemical methods (HF, MP2 and the Becke3-Lee-Yang-Parr exchange-correlation density functional) in conjunction with polarized triple-zeta valence basis sets and quasi-relativistic effective core potentials for the heavy atoms. Our comparative study indicated the superiority of MP2 theory while the HF and B3-LYP methods as well as less sophisticated basis sets failed for the correct energetic relations. In particular, f polarization functions on Li and X proved to be important for the Li...X interaction in the complexes. From the three characteristic structures of such complexes, possessing 1-(C3v), 2-(C2v), or 3-fold coordination (C3v) between the alkali metal and the bridging halide atoms, the bi- and tridentate forms are located considerably lower on the potential energy surface then the monodentate isomer. Therefore only the bi- and tridentate isomers have chemical relevance. The monodentate isomer is only a high-lying local minimum in the case of X = F. For X = Cl, Br, and I this structure is found to be a second-order saddle point. The bidentate structure was found to be the global minimum for the systems with X = F, Cl, and Br. However, the relative stability with respect to the tridentate structure is very small (1-5 kJ/mol) for the heavier halide derivatives and the relative order is reversed in the case of the iodides. The energy difference between the three structures and the dissociation energy decrease in the row F to I. The ionic bonding in the complexes was characterized by natural charges and a topological analysis of the electron density distribution according to Bader's theorem. Variation of the geometrical and bonding characteristics between the lanthanum and dysprosium complexes reflects the effect of "lanthanide contraction". The calculated vibrational data indicate that infrared spectroscopy may be an effective tool for experimental investigation and characterization of LiLnX4 molecules.

Geographic variation in host fish use and larval metamorphosis for the endangered dwarf wedgemussel

USGS Publications Warehouse

White, Barbara (St. John); Ferreri, C. Paola; Lellis, William A.; Wicklow, Barry J.; Cole, Jeffrey C.

2017-01-01

Host fishes play a crucial role in survival and dispersal of freshwater mussels (Unionoida), particularly rare unionids at conservation risk. Intraspecific variation in host use is not well understood for many mussels, including the endangered dwarf wedgemussel (Alasmidonta heterodon) in the USA.Host suitability of 33 fish species for dwarf wedgemussel glochidia (larvae) from the Delaware and Connecticut river basins was tested in laboratory experiments over 9 years. Relative suitability of three different populations of a single host fish, the tessellated darter (Etheostoma olmstedi), from locations in the Connecticut, Delaware, and Susquehanna river basins, was also tested.Connecticut River basin A. heterodon metamorphosed into juvenile mussels on tessellated darter, slimy sculpin (Cottus cognatus), and Atlantic salmon (Salmo salar) parr. Delaware River basin mussels metamorphosed using these three species, as well as brown trout (Salmo trutta), banded killifish (Fundulus diaphanus), mottled sculpin (Cottus bairdii), striped bass (Morone saxatilis), and shield darter (Percina peltata). Atlantic salmon, striped bass, and sculpins were highly effective hosts, frequently generating 5+ juveniles per fish (JPF) and metamorphosis success (MS; proportion of attaching larvae that successfully metamorphose) ≥ 0.4, and producing juveniles in repeated trials.In experiments on tessellated darters, mean JPF and MS values decreased as isolation between the mussel source (Connecticut River) and each fish source increased; mean JPF = 10.45, 6.85, 4.14, and mean MS = 0.50, 0.41, and 0.34 in Connecticut, Delaware, and Susquehanna river darters, respectively. Host suitability of individual darters was highly variable (JPF = 2–11; MS = 0.20–1.0).The results show that mussel–host fish compatibility in A. heterodon differs among Atlantic coastal rivers, and suggest that hosts including anadromous Atlantic salmon and striped bass may help sustain A. heterodon in parts of its range. Continued examination of host use variation, migratory host roles, and mussel–fish interactions in the wild is critical in conservation of A. heterodon and other vulnerable mussel species.

Development of a predictive model to identify inpatients at risk of re-admission within 30 days of discharge (PARR-30)

PubMed Central

Billings, John; Blunt, Ian; Steventon, Adam; Georghiou, Theo; Lewis, Geraint; Bardsley, Martin

2012-01-01

Objectives To develop an algorithm for identifying inpatients at high risk of re-admission to a National Health Service (NHS) hospital in England within 30 days of discharge using information that can either be obtained from hospital information systems or from the patient and their notes. Design Multivariate statistical analysis of routinely collected hospital episode statistics (HES) data using logistic regression to build the predictive model. The model's performance was calculated using bootstrapping. Setting HES data covering all NHS hospital admissions in England. Participants The NHS patients were admitted to hospital between April 2008 and March 2009 (10% sample of all admissions, n=576 868). Main outcome measures Area under the receiver operating characteristic curve for the algorithm, together with its positive predictive value and sensitivity for a range of risk score thresholds. Results The algorithm produces a ‘risk score’ ranging (0–1) for each admitted patient, and the percentage of patients with a re-admission within 30 days and the mean re-admission costs of all patients are provided for 20 risk bands. At a risk score threshold of 0.5, the positive predictive value (ie, percentage of inpatients identified as high risk who were subsequently re-admitted within 30 days) was 59.2% (95% CI 58.0% to 60.5%); representing 5.4% (95% CI 5.2% to 5.6%) of all inpatients who would be re-admitted within 30 days (sensitivity). The area under the receiver operating characteristic curve was 0.70 (95% CI 0.69 to 0.70). Conclusions We have developed a method of identifying inpatients at high risk of unplanned re-admission to NHS hospitals within 30 days of discharge. Though the models had a low sensitivity, we show how to identify subgroups of patients that contain a high proportion of patients who will be re-admitted within 30 days. Additional work is necessary to validate the model in practice. PMID:22885591

Evidence for density-dependent changes in growth, downstream movement, and size of Chinook salmon subyearlings in a large-river landscape

USGS Publications Warehouse

Connor, William P.; Tiffan, Kenneth F.; Plumb, John M.; Moffit, Christine M.

2013-01-01

We studied the growth rate, downstream movement, and size of naturally produced fall Chinook Salmon Oncorhynchus tshawytscha subyearlings (age 0) for 20 years in an 8th-order river landscape with regulated riverine upstream rearing areas and an impounded downstream migration corridor. The population transitioned from low to high abundance in association with U.S. Endangered Species Act and other federally mandated recovery efforts. The mean growth rate of parr in the river did not decline with increasing abundance, but during the period of higher abundance the timing of dispersal from riverine habitat into the reservoir averaged 17 d earlier and the average size at the time of downstream dispersal was smaller by 10 mm and 1.8 g. Changes in apparent abundance, measured by catch per unit effort, largely explained the time of dispersal, measured by median day of capture, in riverine habitat. The growth rate of smolts in the reservoir declined from an average of 0.6 to 0.2 g/d between the abundance periods because the reduction in size at reservoir entry was accompanied by a tendency to migrate rather than linger and by increasing concentrations of smolts in the reservoir. The median date of passage through the reservoir was 14 d earlier on average, and average smolt size was smaller by 38 mm and 22.0 g, in accordance with density-dependent behavioral changes reflected by decreased smolt growth. Unexpectedly, smolts during the high-abundance period had begun to reexpress the migration timing and size phenotypes observed before the river was impounded, when abundance was relatively high. Our findings provide evidence for density-dependent phenotypic change in a large river that was influenced by the expansion of a recovery program. Thus, this study shows that efforts to recover native fishes can have detectable effects in large-river landscapes. The outcome of such phenotypic change, which will be an important area of future research, can only be fully judged by examining the effect of the change on population viability and productivity.

Photoelectron spectroscopy of B4O4 (-): Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters.

PubMed

Tian, Wen-Juan; Zhao, Li-Juan; Chen, Qiang; Ou, Ting; Xu, Hong-Guang; Zheng, Wei-Jun; Zhai, Hua-Jin; Li, Si-Dian

2015-04-07

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B4O4 (0/-) clusters. The measured PES spectra of B4O4 (-) exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of Cs B4O4 (-) ((2)A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D2h B4O4 (-) ((2)B2g) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B2O2 core bonded with terminal BO and/or BO2 groups. The same Y-shaped and rhombic structures are also located for the B4O4 neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B4O4 (0/-) clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B4O4 (0/-) clusters. This work is the first experimental study on a molecular system with an o-bond.

DFT benchmark study for the oxidative addition of CH 4 to Pd. Performance of various density functionals

NASA Astrophysics Data System (ADS)

de Jong, G. Theodoor; Geerke, Daan P.; Diefenbach, Axel; Matthias Bickelhaupt, F.

2005-06-01

We have evaluated the performance of 24 popular density functionals for describing the potential energy surface (PES) of the archetypal oxidative addition reaction of the methane C-H bond to the palladium atom by comparing the results with our recent ab initio [CCSD(T)] benchmark study of this reaction. The density functionals examined cover the local density approximation (LDA), the generalized gradient approximation (GGA), meta-GGAs as well as hybrid density functional theory. Relativistic effects are accounted for through the zeroth-order regular approximation (ZORA). The basis-set dependence of the density-functional-theory (DFT) results is assessed for the Becke-Lee-Yang-Parr (BLYP) functional using a hierarchical series of Slater-type orbital (STO) basis sets ranging from unpolarized double-ζ (DZ) to quadruply polarized quadruple-ζ quality (QZ4P). Stationary points on the reaction surface have been optimized using various GGA functionals, all of which yield geometries that differ only marginally. Counterpoise-corrected relative energies of stationary points are converged to within a few tenths of a kcal/mol if one uses the doubly polarized triple-ζ (TZ2P) basis set and the basis-set superposition error (BSSE) drops to 0.0 kcal/mol for our largest basis set (QZ4P). Best overall agreement with the ab initio benchmark PES is achieved by functionals of the GGA, meta-GGA, and hybrid-DFT type, with mean absolute errors of 1.3-1.4 kcal/mol and errors in activation energies ranging from +0.8 to -1.4 kcal/mol. Interestingly, the well-known BLYP functional compares very reasonably with an only slightly larger mean absolute error of 2.5 kcal/mol and an underestimation by -1.9 kcal/mol of the overall barrier (i.e., the difference in energy between the TS and the separate reactants). For comparison, with B3LYP we arrive at a mean absolute error of 3.8 kcal/mol and an overestimation of the overall barrier by 4.5 kcal/mol.

Effects of aqueous exposure to polychlorinated biphenyls (Aroclor 1254) on physiology and behavior of smolt development of Atlantic salmon

USGS Publications Warehouse

Lerner, D.T.; Bjornsson, Bjorn Thrandur; McCormick, S.D.

2007-01-01

Polychlorinated biphenyls (PCBs) are a widespread aquatic contaminant and are present in both wild and hatchery raised Atlantic salmon, Salmo salar. The possible sub-lethal alterations in smolt physiology and behavior due to PCB exposure of salmon have not been widely examined. In this study, we examined the effects of the PCB mixture Aroclor 1254 on survival and smolt development of Atlantic salmon. In separate experiments, fish were exposed as yolk-sac larvae or as juveniles just prior to the parr-smolt transformation in April to 1 ??g l-1 (PCB-1) or 10 ??g l-1 (PCB-10) aqueous Aroclor 1254 (A1254), or vehicle for 21 days. After exposure, yolk-sac larvae were reared at ambient conditions for 1 year, until the peak of smolting the following May. Juveniles were sampled immediately after exposure. Both groups were assessed for behavioral, osmoregulatory, and endocrine disruption of smolt development at the peak of smolting. PCB-1 and PCB-10 treated yolk-sac larvae exhibited significant increases in the rate of opercular movement after 14 and 21 days of exposure. At the peak of smolting, prior exposure as yolk-sac larvae to PCB-1 did not affect behavior, while PCB-10 dramatically decreased volitional preference for seawater. Neither concentration of A1254 had long-term effects on the osmoregulatory or endocrine parameters measured in animals exposed as yolk-sac larvae. Juvenile fish exposed to PCB-1 or PCB-10 during smolting exhibited a dose-dependent reduction in preference for seawater. Fish treated with the higher dose of A1254 also exhibited a 50% decrease in gill Na+,K+-ATPase activity and a 10% decrease in plasma chloride levels in freshwater. In addition, plasma triiodothyronine was reduced 35-50% and plasma cortisol 58% in response to exposure to either concentration; whereas plasma thyroxine, growth hormone, and insulin-like growth factor I levels were unaffected. These results indicate that the effects of exposure to A1254 may vary according to developmental stage. Exposure to A1254 in the freshwater environment can inhibit preparatory adaptations that occur during smolting, thereby reducing marine survival and sustainability of salmon populations. ?? 2007 Elsevier B.V. All rights reserved.

Monitoring and Evaluation of Supplemented Spring Chinook Salmon and Life Histories of Wild Summer Steelhead in the Grande Ronde Basin, 2007 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boe, Stephen J.; Crump, Carrie A.; Weldert, Rey L.

2009-04-10

This is the ninth annual report for a multi-year project designed to monitor and evaluate supplementation of endemic spring Chinook salmon in Catherine Creek and the upper Grande Ronde River. These two streams historically supported anadromous fish populations that provided significant tribal and non-tribal fisheries, but in recent years, have experienced severe declines in abundance. Conventional and captive broodstock supplementation methods are being used to restore these spring Chinook salmon populations. Spring Chinook salmon populations in Catherine Creek and the upper Grande Ronde River, and other streams in the Snake River Basin have experienced severe declines in abundance over themore » past two decades (Nehlsen et al. 1991). A supplementation program was initiated in Catherine Creek and the upper Grande Ronde River, incorporating the use of both captive and conventional broodstock methods, in order to prevent extinction in the short term and eventually rebuild populations. The captive broodstock component of the program (BPA Project 199801001) uses natural-origin parr collected by seining and reared to maturity at facilities near Seattle, Washington (Manchester Marine Laboratory) and Hood River, Oregon (Bonneville Hatchery). Spawning occurs at Bonneville Hatchery, and resulting progeny are reared in hatcheries. Shortly before outmigration in the spring, juveniles are transferred to acclimation facilities. After an acclimation period of about 2-4 weeks, volitional release begins. Any juveniles remaining after the volitional release period are forced out. The conventional broodstock component uses returning adults collected at traps near the spawning areas, transported to Lookingglass Hatchery near Elgin, Oregon, held, and later spawned. The resulting progeny are reared, acclimated, and released similar to the captive broodstock component. All progeny released receive one or more marks including a fin (adipose) clip, codedwire tag, PIT tag, or visual implant elastomer tag. The numbers of adults used for conventional broodstock are determined by an agreement among comanagers (Zimmerman and Patterson 2002). Activities for this project focus on two life stages of spring Chinook salmon: juveniles during the migration from freshwater to the ocean and adults during prespawning migration through the end of spawning. Life history, production, and genetics are monitored and used to evaluate program effectiveness.« less

A three-phase excess post-exercise oxygen consumption in Atlantic salmon Salmo salar and its response to exercise training.

PubMed

Zhang, Y; Claireaux, G; Takle, H; Jørgensen, S M; Farrell, A P

2018-03-09

The recovery of oxygen uptake to the standard metabolic rate (SMR) following exhaustive chasing exercise in Atlantic salmon Salmo salar parr occurred in three phases (rapid, plateau and slow). The initial recovery phase lasted 0·7 h and contributed 16% to the total excess post-exercise oxygen consumption (EPOC). It was followed by a longer plateau phase that contributed 53% to the total EPOC. The slow recovery phase that completed recovery of SMR, which has not been reported previously, made a 31% contribution to the total EPOC. The plasticity of EPOC was demonstrated in exercise-trained fish. Exercise training increased EPOC by 39% when compared with control fish (mean ± S.E., 877·7 ± 73·1 v. 629·2 ± 53·4 mg O 2 kg -1 , d.f. = 9, P < 0·05), with the duration of the plateau phase increasing by 38% (4·7 ± 0·58 v. 3·4 ± 0·16 h, d.f. = 9, P < 0·05) and the contribution of the slow phase to the total EPOC increasing by 80% (173·9 ± 23·9 v. 312·5 ± 50·4 mg O 2 kg -1 , d.f. = 9, P < 0·05). As a result, the combination of the plateau and slow phases of exercise-trained fish increased by 47% compared with control fish (756·6 ± 71·4 v. 513·6 ± 43·1 mg O 2 kg -1 ; d.f. = 9, P = 0·01). To substantiate the hypothesis that the plateau and slow recovery phase of EPOC was related to general metabolic recovery following exhaustive exercise, the time-course for recovery of SMR was compared with previously published metabolite recovery profiles. The final phase of metabolic recovery was temporally associated with the final phases of gluconeogenesis, lactate oxidation and muscle intracellular pH regulation. Therefore, the plasticity of the latter phase of EPOC agreed with the known effects of exercise training in fishes. © 2018 The Fisheries Society of the British Isles.

Can model Hamiltonians describe the electron-electron interaction in π-conjugated systems?: PAH and graphene

NASA Astrophysics Data System (ADS)

Chiappe, G.; Louis, E.; San-Fabián, E.; Vergés, J. A.

2015-11-01

Model Hamiltonians have been, and still are, a valuable tool for investigating the electronic structure of systems for which mean field theories work poorly. This review will concentrate on the application of Pariser-Parr-Pople (PPP) and Hubbard Hamiltonians to investigate some relevant properties of polycyclic aromatic hydrocarbons (PAH) and graphene. When presenting these two Hamiltonians we will resort to second quantisation which, although not the way chosen in its original proposal of the former, is much clearer. We will not attempt to be comprehensive, but rather our objective will be to try to provide the reader with information on what kinds of problems they will encounter and what tools they will need to solve them. One of the key issues concerning model Hamiltonians that will be treated in detail is the choice of model parameters. Although model Hamiltonians reduce the complexity of the original Hamiltonian, they cannot be solved in most cases exactly. So, we shall first consider the Hartree-Fock approximation, still the only tool for handling large systems, besides density functional theory (DFT) approaches. We proceed by discussing to what extent one may exactly solve model Hamiltonians and the Lanczos approach. We shall describe the configuration interaction (CI) method, a common technology in quantum chemistry but one rarely used to solve model Hamiltonians. In particular, we propose a variant of the Lanczos method, inspired by CI, that has the novelty of using as the seed of the Lanczos process a mean field (Hartree-Fock) determinant (the method will be named LCI). Two questions of interest related to model Hamiltonians will be discussed: (i) when including long-range interactions, how crucial is including in the Hamiltonian the electronic charge that compensates ion charges? (ii) Is it possible to reduce a Hamiltonian incorporating Coulomb interactions (PPP) to an ‘effective’ Hamiltonian including only on-site interactions (Hubbard)? The performance of CI will be checked on small molecules. The electronic structure of azulene and fused azulene will be used to illustrate several aspects of the method. As regards graphene, several questions will be considered: (i) paramagnetic versus antiferromagnetic solutions, (ii) forbidden gap versus dot size, (iii) graphene nano-ribbons, and (iv) optical properties.

Photoelectron spectroscopy of B{sub 4}O{sub 4}{sup −}: Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Wen-Juan; Chen, Qiang; Ou, Ting

2015-04-07

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B{sub 4}O{sub 4}{sup 0/−} clusters. The measured PES spectra of B{sub 4}O{sub 4}{sup −} exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDEmore » of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of C{sub s} B{sub 4}O{sub 4}{sup −} ({sup 2}A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D{sub 2h} B{sub 4}O{sub 4}{sup −} ({sup 2}B{sub 2g}) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B{sub 2}O{sub 2} core bonded with terminal BO and/or BO{sub 2} groups. The same Y-shaped and rhombic structures are also located for the B{sub 4}O{sub 4} neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B{sub 4}O{sub 4}{sup 0/−} clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B{sub 4}O{sub 4}{sup 0/−} clusters. This work is the first experimental study on a molecular system with an o-bond.« less

Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals

NASA Astrophysics Data System (ADS)

Karasiev, V. V.; Trickey, S. B.; Harris, Frank E.

2006-10-01

Rapid calculation of Born-Oppenheimer (B-O) forces is essential for driving the so-called quantum region of a multi-scale molecular dynamics simulation. The success of density functional theory (DFT) with modern exchange-correlation approximations makes DFT an appealing choice for this role. But conventional Kohn-Sham DFT, even with various linear-scaling implementations, really is not fast enough to meet the challenge of complicated chemo-mechanical phenomena (e.g. stress-induced cracking in the presence of a solvent). Moreover, those schemes involve approximations that are difficult to check practically or to validate formally. A popular alternative, Car-Parrinello dynamics, does not guarantee motion on the B-O surface. Another approach, orbital-free DFT, is appealing but has proven difficult to implement because of the challenge of constructing reliable orbital-free (OF) approximations to the kinetic energy (KE) functional. To be maximally useful for multi-scale simulations, an OF-KE functional must be local (i.e. one-point). This requirement eliminates the two-point functionals designed to have proper linear-response behavior in the weakly inhomogeneous limit. In the face of these difficulties, we demonstrate that there is a way forward. By requiring only that the approximate functional deliver high-quality forces, by exploiting the “conjointness” hypothesis of Lee, Lee, and Parr, by enforcing a basic positivity constraint, and by parameterizing to a carefully selected, small set of molecules we are able to generate a KE functional that does a good job of describing various H q Si m O n clusters as well as CO (providing encouraging evidence of transferability). In addition to that positive result, we discuss several major negative results. First is definitive proof that the conjointness hypothesis is not correct, but nevertheless is useful. The second is the failure of a considerable variety of published KE functionals of the generalized gradient approximation type. Those functionals yield no minimum on the energy surface and give completely incorrect forces. In all cases, the problem can be traced to incorrect behavior of the functionals near the nuclei. Third, the seemingly obvious strategy of direct numerical fitting of OF-KE functional parameters to reproduce the energy surface of selected molecules is unsuccessful. The functionals that result are completely untransferable.

Theoretical Studies of Relaxation and Optical Properties of Polymers

NASA Astrophysics Data System (ADS)

Jin, Bih-Yaw

1993-01-01

This thesis is composed of two parts. In the part one, the empirical correlation between the logarithm of tunneling splittings and the temperature at which the spin-lattice relaxation time is minimum for methyl groups in different molecular crystals is explained successfully by taking multiphonon processes into account. We show that one phonon transitions dominate in the low barrier limit. However, in the intermediate barrier range and high barrier limit, it is necessary to include multiphonon processes. We also show that the empirical correlation depends only logarithmically on the details of the phonon bath. In the part two, we have investigated the optical and relaxation properties of conjugated polymers. The connection between the vibronic picture of Raman scattering and the third order perturbation approach in solid state physics is clarified in chapter 2. Starting from the Kramers -Heissenberg-Dirac formula for Raman scattering, we derive expressions for the Condon and Herzberg-Teller terms from a simple two-level system to a two-band system, i.e. polyacetylene, by using traditional vibronic picture. Both the Condon and Herzberg-Teller terms contribute to two-band processes, while three-band processes consist only of Herzberg-Teller terms in the solid state limit. Close to resonance the Condon term dominates and converges to the usual solid state result. In the off-resonance region the Herzberg -Teller term is comparable to Condon term for both small molecule and solid state system. In chapter 3, we will concentrate on the lattice relaxation of the lowest optically allowed 1B_ {u} state, especially, the effect of electron correlation on the excited state geometric relaxation for finite polyenes. We have examined the competition between electron-electron interaction and electron-phonon coupling on the formation of localized lattice distortion in the 1B_{u} state for finite polyene with chain length up to 30 double bonds. The chain length dependence of the lattice relaxation in 1B _{u} state has been studied thoroughly within singly excited configuration interaction for short range Hubbard, extended Hubbard model and long-range Pariser -Parr-Pople model. We have found that local distortion is not favored until a critical chain length is reached. Beyond this critical length, which is a function of electron-electron interaction and electron-phonon coupling strength, a self -trapped exciton is formed rather than the separated soliton -antisoliton configuration as expected in the independent electron theory. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617 -253-5668; Fax 617-253-1690.).

Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

PubMed

Petrenko, Taras; Kossmann, Simone; Neese, Frank

2011-02-07

In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation (TDA) for hybrid density functionals. For the calculation of the TDDFT/TDA excitation energies and analytical gradients, we combine the resolution of identity (RI-J) algorithm for the computation of the Coulomb terms and the recently introduced "chain of spheres exchange" (COSX) algorithm for the calculation of the exchange terms. It is shown that for extended basis sets, the RIJCOSX approximation leads to speedups of up to 2 orders of magnitude compared to traditional methods, as demonstrated for hydrocarbon chains. The accuracy of the adiabatic transition energies, excited state structures, and vibrational frequencies is assessed on a set of 27 excited states for 25 molecules with the configuration interaction singles and hybrid TDDFT/TDA methods using various basis sets. Compared to the canonical values, the typical error in transition energies is of the order of 0.01 eV. Similar to the ground-state results, excited state equilibrium geometries differ by less than 0.3 pm in the bond distances and 0.5° in the bond angles from the canonical values. The typical error in the calculated excited state normal coordinate displacements is of the order of 0.01, and relative error in the calculated excited state vibrational frequencies is less than 1%. The errors introduced by the RIJCOSX approximation are, thus, insignificant compared to the errors related to the approximate nature of the TDDFT methods and basis set truncation. For TDDFT/TDA energy and gradient calculations on Ag-TB2-helicate (156 atoms, 2732 basis functions), it is demonstrated that the COSX algorithm parallelizes almost perfectly (speedup ~26-29 for 30 processors). The exchange-correlation terms also parallelize well (speedup ~27-29 for 30 processors). The solution of the Z-vector equations shows a speedup of ~24 on 30 processors. The parallelization efficiency for the Coulomb terms can be somewhat smaller (speedup ~15-25 for 30 processors), but their contribution to the total calculation time is small. Thus, the parallel program completes a Becke3-Lee-Yang-Parr energy and gradient calculation on the Ag-TB2-helicate in less than 4 h on 30 processors. We also present the necessary extension of the Lagrangian formalism, which enables the calculation of the TDDFT excited state properties in the frozen-core approximation. The algorithms described in this work are implemented into the ORCA electronic structure system.

The use of an in situ portable flume to examine the effect of flow properties on the capture probability of juvenile Atlantic salmon

NASA Astrophysics Data System (ADS)

Roy, M. L.; Roy, A. G.; Grant, J. W.

2013-12-01

For stream fish, flow properties have been shown to influence energy expenses and habitat selection. Furthermore, flow properties directly influence the velocity of drifting prey items, therefore influencing the probability of fish at catch prey. Flow properties might also have an effect on prey trajectories that can become more unpredictable with increased turbulence. In this study, we combined field and experimental approaches to examine the foraging behaviour and position choice of juvenile Atlantic salmon in various flow conditions. We used an in situ portable flume, which consists in a transparent enclosure (observation section) equipped with hinged doors upstream allowing to funnel the water inside and modify flow properties. Portable flumes have been developed and used to simulate benthic invertebrate drift and sediment transport, but have not been previously been used to examine fish behaviour. Specifically, we tested the predictions that 1) capture probability declined with turbulence, 2) the number of attacks and the proportion of time spent on the substrate decreased with turbulence and 3) parr will preferably selected focal positions with lower turbulence than random locations across the observation section. The portable flume allowed creating four flow treatments on a gradient of mean downstream velocity and turbulence. Fish were fed with brine shrimps and filmed through translucent panels using a submerged camera. Twenty-three juvenile salmon were captured and submitted to each flow treatment for 20 minutes feeding trials. Our results showed high inter-individual variability in the foraging success and time budget within each flow treatment associated to levels of velocity and turbulence. However, the average prey capture probability for the two lower velocity treatments was higher than that for the two higher velocity treatments. An inverse relationship between flow velocity and prey capture probability was observed and might have resulted from a diminution in prey detection distance. Fish preferentially selected focal positions in moderate velocity, and low turbulence areas and avoided the highly turbulent locations. Similarly, selection of average downward velocity and avoidance of upward velocity might be associated to the ease at maintaining position. Considering the streamlined shape providing high hydrodynamism, average vertical velocity might be an important feature driving microhabitat selection. Our results do not rule out the effect of turbulence on fish foraging but rather highlights the need to further investigate this question with a wider range of hydraulic values in order to possibly implement a turbulence-dependent prey capture function that might be useful to mechanistic foraging models.

The effects of increasing dietary levels of soy protein concentrate (SPC) on the immune responses and disease resistance (furunculosis) of vaccinated and non-vaccinated Atlantic salmon (Salmo salar L.) parr.

PubMed

Metochis, Christoforos P; Spanos, I; Auchinachie, N; Crampton, V O; Bell, J G; Adams, A; Thompson, K D

2016-12-01

Juvenile salmon, with an initial weight of 9 g, were fed three experimental diets, formulated to replace 35 (SPC35), 58 (SPC58) and 80 (SPC80) of high quality fishmeal (FM) with soy protein concentrate (SPC) in quadruplicate tanks. Higher dietary SPC inclusion was combined with increased supplementation of methionine, lysine, threonine and phosphorus. The experiment was carried out for 177 days. On day 92 salmon in each tank were bulk weighed. Post weighing eighty salmon from each tank were redistributed in two sets of 12 tanks. Salmon from the first set of tanks were vaccinated, while the second group was injected with phosphate buffer saline (PBS). Salmon were sampled on day 92 (pre-vaccination), day 94 (2 days post vaccination [dpv]/PBS injection [dpPBSinj]) and day 154 (62 dpv/dpPBSinj) of the trial for the assessment of their immune responses, prior to the performance of salmon bulk weights for each tank. On day 154, fish from each tank were again bulk weighed and then seventeen salmon per tank were redistributed in two sets of twelve tanks and intra-peritoneally infected with Aeromonas salmonicida. At Day 154, SPC80 demonstrated lower performance (weight gain, specific growth rate and thermal growth coefficient and feed conversion ratio) compared to SPC35 salmon. Reduced classical and total complement activities for salmon fed diets with over 58% of protein from SPC, were demonstrated prior to vaccination. Reduced alternative complement activity was detected for both SPC58 and SPC80 salmon at 2 dpv and for the SPC80 group at 62 dpv. Total and classical complement activities demonstrated no differences among the dietary groups after vaccination. Numerical increases in classical complement activity were apparent upon increased dietary SPC levels. Increased phagocytic activity (% phagocytosis and phagocytic index) was exhibited for the SPC58 group compared to SPC35 salmon at 62 dpPBSinj. No differences in serum lysozyme activity, total IgM, specific antibodies, protein, glucose and HKM respiratory burst were detected among the dietary groups at any timepoint or state. Mortalities as a result of the experimental infection only occurred in PBS-injected fish. No differences in mortality levels were demonstrated among the dietary groups. SPC58 diet supported both good growth and health in juvenile Atlantic salmon while SPC80 diet did not compromise salmon' immunity or resistance to intraperitoneally inflicted furunculosis. Copyright © 2016 Elsevier Ltd. All rights reserved.

Temperature requirements of Atlantic salmon Salmo salar, brown trout Salmo trutta and Arctic charr Salvelinus alpinus: predicting the effects of climate change.

PubMed

Elliott, J M; Elliott, J A

2010-11-01

Atlantic salmon Salmo salar, brown trout Salmo trutta (including the anadromous form, sea trout) and Arctic charr Salvelinus alpinus (including anadromous fish) provide important commercial and sports fisheries in Western Europe. As water temperature increases as a result of climate change, quantitative information on the thermal requirements of these three species is essential so that potential problems can be anticipated by those responsible for the conservation and sustainable management of the fisheries and the maintenance of biodiversity in freshwater ecosystems. Part I compares the temperature limits for survival, feeding and growth. Salmo salar has the highest temperature tolerance, followed by S. trutta and finally S. alpinus. For all three species, the temperature tolerance for alevins is slightly lower than that for parr and smolts, and the eggs have the lowest tolerance; this being the most vulnerable life stage to any temperature increase, especially for eggs of S. alpinus in shallow water. There was little evidence to support local thermal adaptation, except in very cold rivers (mean annual temperature <6·5° C). Part II illustrates the importance of developing predictive models, using data from a long-term study (1967-2000) of a juvenile anadromous S. trutta population. Individual-based models predicted the emergence period for the fry. Mean values over 34 years revealed a large variation in the timing of emergence with c. 2 months between extreme values. The emergence time correlated significantly with the North Atlantic Oscillation Index, indicating that interannual variations in emergence were linked to more general changes in climate. Mean stream temperatures increased significantly in winter and spring at a rate of 0·37° C per decade, but not in summer and autumn, and led to an increase in the mean mass of pre-smolts. A growth model for S. trutta was validated by growth data from the long-term study and predicted growth under possible future conditions. Small increases (<2·5° C) in winter and spring would be beneficial for growth with 1 year-old smolts being more common. Water temperatures would have to increase by c. 4° C in winter and spring, and 3° C in summer and autumn before they had a marked negative effect on trout growth. © 2010 The Authors. Journal of Fish Biology © 2010 The Fisheries Society of the British Isles.

Mineral Influence on Microbial Survival During Carbon Sequestration

NASA Astrophysics Data System (ADS)

Santillan, E. U.; Shanahan, T. M.; Wolfe, W. W.; Bennett, P.

2012-12-01

CO2 sequestered in a deep saline aquifer will perturb subsurface biogeochemistry by acidifying the groundwater and accelerating mineral diagenesis. Subsurface microbial communities heavily influence geochemistry through their metabolic processes, such as with dissimilatory iron reducing bacteria (DIRB). However, CO2 also acts as a sterilant and will perturb these communities. We investigated the role of mineralogy and its effect on the survival of microbes at high PCO2 conditions using the model DIRB Shewanella oneidensis MR-1. Batch cultures of Shewanella were grown to stationary phase and exposed to high PCO2 using modified Parr reactors. Cell viability was then determined by plating cultures after exposure. Results indicate that at low PCO2 (2 bar), growth and iron reduction are decreased and cell death occurs within 1 hour when exposed to CO2 pressures of 10 bar or greater. Further, fatty acid analysis indicates microbial lipid degradation with C18 fatty acids being the slowest lipids to degrade. When cultures were grown in the presence of rocks or minerals representative of the deep subsurface such as carbonates and silicates and exposed to 25 bar CO2, survival lasted beyond 2 hours. The most effective protecting substratum was quartz sandstone, with cultures surviving beyond 8 hours of CO2 exposure. Scanning electron microscope images reveal biofilm formation on the mineral surfaces with copious amounts of extracellular polymeric substances (EPS) present. EPS from these biofilms acts as a reactive barrier to the CO2, slowing the penetration of CO2 into cells and resulting in increased survival. When biofilm cultures were grown with Al and As to simulate the release of toxic metals from minerals such as feldspars and clays, survival time decreased, indicating mineralogy may also enhance microbial death. Biofilms were then grown on iron-coated quartz sand to determine conversely what influence biofilms may have on mineral dissolution during CO2 perturbation. Growth media was allowed to flow through a sand-packed column at a constant flow rate with pulses of liquid CO2 injected directly into the column. Preliminary data of dissolved iron measured from the effluent indicates that biofilm columns show a slight increase in dissolved iron concentrations before and after CO2 exposure in comparison to abiotic columns. These findings imply the important relationship between microbes and minerals during CO2 sequestration. The ability minerals have to contribute to the selection of microbes has important consequences to the survival of different microbial populations in the subsurface and the consequent biogeochemical changes that may happen.

Spring Chinook Salmon Oncorhynchus tshawytscha Supplementation in the Clearwater Subbasin ; Nez Perce Tribal Hatchery Monitoring and Evaluation Project, 2007 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Backman, Thomas; Sprague, Sherman; Bretz, Justin

The Nez Perce Tribal Hatchery (NPTH) program has the following goals (BPA, et al., 1997): (1) Protect, mitigate, and enhance Clearwater Subbasin anadromous fish resources; (2) Develop, reintroduce, and increase natural spawning populations of salmon within the Clearwater Subbasin; (3) Provide long-term harvest opportunities for Tribal and non-Tribal anglers within Nez Perce Treaty lands within four generations (20 years) following project initiation; (4) Sustain long-term fitness and genetic integrity of targeted fish populations; (5) Keep ecological and genetic impacts to non-target populations within acceptable limits; and (6) Promote Nez Perce Tribal management of Nez Perce Tribal Hatchery Facilities and productionmore » areas within Nez Perce Treaty lands. The NPTH program was designed to rear and release 1.4 million fall and 625,000 spring Chinook salmon. Construction of the central incubation and rearing facility NPTH and spring Chinook salmon acclimation facilities were completed in 2003 and the first full term NPTH releases occurred in 2004 (Brood Year 03). Monitoring and evaluation plans (Steward, 1996; Hesse and Cramer, 2000) were established to determine whether the Nez Perce Tribal Hatchery program is achieving its stated goals. The monitoring and evaluation action plan identifies the need for annual data collection and annual reporting. In addition, recurring 5-year program reviews will evaluate emerging trends and aid in the determination of the effectiveness of the NPTH program with recommendations to improve the program's implementation. This report covers the Migratory Year (MY) 2007 period of the NPTH Monitoring & Evaluation (M&E) program. There are three NPTH spring Chinook salmon treatment streams: Lolo Creek, Newsome Creek, and Meadow Creek. In 2007, Lolo Creek received 140,284 Brood Year (BY) 2006 acclimated pre-smolts at an average weight of 34.9 grams per fish, Newsome Creek received 77,317 BY 2006 acclimated pre-smolts at an average of 24.9 grams per fish, and Meadow Creek received 53,425 BY 2006 direct stream release parr at an average of 4.7 grams per fish. Natural and hatchery origin spring Chinook salmon pre-smolt emigrants were monitored from September - November 2006 and smolts from March-June 2007. Data on adult returns were collected from May-September. A suite of performance measures were calculated including total adult and spawner escapement, juvenile production, and survival probabilities. These measures were used to evaluate the effectiveness of supplementation and provide information on the capacity of the natural environment to assimilate and support supplemented salmon populations.« less

High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

NASA Astrophysics Data System (ADS)

Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco

2018-06-01

We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure I m 3 ¯m and R 3 m phases by first-principles density-functional-theory calculations. On lowering pressure, the rhombohedral transition I m 3 ¯m →R 3 m is expected, with hydrogen-bond desymmetrization and occurrence of trigonal lattice distortion. With both Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, in hydrostatic conditions we find that, contrary to what is suggested in some recent experiments, if the rhombohedral distortion exists it affects mainly the hydrogen bonds, whereas the resulting cell distortion is minimal. We estimate that the occurrence of a stress anisotropy of approximately 10 % could explain this discrepancy. Assuming hydrostatic conditions, we calculate the critical pressure at which the rhombohedral transition occurs. Quantum and anharmonic effects, which are relevant in this system, are included at nonperturbative level with the stochastic self-consistent harmonic approximation. Within this approach, we determine the transition pressure by calculating the free-energy Hessian, a method that allows to estimate the critical pressure with much higher precision (and much lower computational cost) compared with the free-energy "finite-difference" approach previously used. Using PBE and BLYP, we find that quantum anharmonic effects are responsible for a strong reduction of the critical pressure with respect to the one obtained with the classical harmonic approach. Interestingly, for the two functionals, even if the transition pressures at classical harmonic level differ by 83 GPa, the transition pressures including quantum anharmonic effects differ only by 23 GPa. Moreover, we observe a prominent isotope effect, as we estimate higher transition pressure for D3S than for H3S . Finally, within the stochastic self-consistent harmonic approximation, with PBE we calculate the anharmonic phonon spectral functions in the I m 3 ¯m phase. The strong anharmonicity of the system is confirmed by the occurrence of very large anharmonic broadenings leading to complex non-Lorentzian line shapes. Generally, for the high-energy hydrogen bond-stretching modes, the anharmonic phonon broadening is of the same magnitude of the electron-phonon one. However, for the vibrational spectra at zone center, accessible, e.g., by infrared spectroscopy, the broadenings are very small (linewidth at most around 2 meV) and anharmonic phonon quasiparticles are well defined.

Differential expression of gill Na+,K+-ATPaseα - and β-subunits, Na+,K+,2Cl- cotransporter and CFTR anion channel in juvenile anadromous and landlocked Atlantic salmon Salmo salar

USGS Publications Warehouse

Nilsen, Tom O.; Ebbesson, Lars O.E.; Madsen, Steffen S.; McCormick, Stephen D.; Andersson, Eva; Bjornsson, Bjorn Thrandur; Prunet, Patrick; Stefansson, Sigurd O.

2007-01-01

This study examines changes in gill Na+,K+-ATPase (NKA) α- and β-subunit isoforms, Na+,K+,2Cl- cotransporter (NKCC) and cystic fibrosis transmembrane conductance regulator (CFTR I and II) in anadromous and landlocked strains of Atlantic salmon during parr-smolt transformation, and after seawater (SW) transfer in May/June. Gill NKA activity increased from February through April, May and June among both strains in freshwater (FW), with peak enzyme activity in the landlocked salmon being 50% below that of the anadromous fish in May and June. Gill NKA-α1b, -α3, -β1 and NKCC mRNA levels in anadromous salmon increased transiently, reaching peak levels in smolts in April/May, whereas no similar smolt-related upregulation of these transcripts occurred in juvenile landlocked salmon. Gill NKA-α1a mRNA decreased significantly in anadromous salmon from February through June, whereas α1a levels in landlocked salmon, after an initial decrease in April, remained significantly higher than those of the anadromous smolts in May and June. Following SW transfer, gill NKA-α1b and NKCC mRNA increased in both strains, whereas NKA-α1a decreased. Both strains exhibited a transient increase in gill NKA α-protein abundance, with peak levels in May. Gill α-protein abundance was lower in SW than corresponding FW values in June. Gill NKCC protein abundance increased transiently in anadromous fish, with peak levels in May, whereas a slight increase was observed in landlocked salmon in May, increasing to peak levels in June. Gill CFTR I mRNA levels increased significantly from February to April in both strains, followed by a slight, though not significant increase in May and June. CFTR I mRNA levels were significantly lower in landlocked than anadromous salmon in April/June. Gill CFTR II mRNA levels did not change significantly in either strain. Our findings demonstrates that differential expression of gill NKA-α1a, -α1b and -α3 isoforms may be important for potential functional differences in NKA, both during preparatory development and during salinity adjustments in salmon. Furthermore, landlocked salmon have lost some of the unique preparatory upregulation of gill NKA, NKCC and, to some extent, CFTR anion channel associated with the development of hypo-osmoregulatory ability in anadromous salmon.

Post-mortem sporulation of Ceratomyxa shasta (Myxozoa) after death in adult Chinook salmon

USGS Publications Warehouse

Kent, Michael L.; Soderlund, K.; Thomann, E.; Schreck, Carl B.; Sharpton, T.J.

2014-01-01

Ceratomyxa shasta (Myxozoa) is a common gastrointestinal pathogen of salmonid fishes in the Pacific Northwest of the United States. We have been investigating this parasite in adult Chinook salmon (Oncorhynchus tshawytscha) in the Willamette River, Oregon. In prior work, we observed differences in the pattern of development of C. shasta in adult salmon compared to juvenile salmon. Adult salmon consistently had large numbers of prespore stages in many of the fish that survived to spawn in the fall. However, myxospores were rarely observed, even though they were exposed and presumably infected for months before spawning. We evaluated the ability of C. shasta to sporulate following fish death because it is reported that myxosores are common in carcasses of Chinook salmon. We collected the intestine from 30 adult salmon immediately after artificial spawning and death (T0). A total of 23 fish were infected with C. shasta based on histology, but only a few myxospores were observed in 1 fish by histology. Intestines of these fish were examined at T0 and T7 (latter held at 17 C for 7 days) using quantified wet mount preparations. An increase in myxospore concentrations was seen in 39% of these fish, ranging between a 1.5- to a 14.5-fold increase. The most heavily infected fish exhibited a 4.6-fold increase from 27,841 to 129,352 myxospores/cm. This indicates, supported by various statistical analyses, that under certain conditions presporogonic forms are viable and continue to sporulate after death in adult salmon. Considering the life cycle of C. shasta and anadromous salmon, the parasite may have evolved 2, non-mutually exclusive developmental strategies. In young fish (parr and smolts), the parasite sporulates shortly after infection and is released into freshwater from either live or dead fish before their migration to seawater, where the alternate host is absent. The second strategy occurs in adult salmon, particularly spring Chinook salmon, which become infected upon their return to freshwater in the spring or early summer. For several months throughout the summer, only prespore stages are observed in most fish, even at the time of spawning. But once the fish dies, environmental conditions experienced by C. shasta change and viable presporogonic stages are induced to sporulate. As the post-spawned fish occur in the upper reaches of rivers, the myxospores would be released in a freshwater environment that would provide a reasonable opportunity for them to encounter their freshwater polychaete hosts, which reside downstream.

Tucannon River Spring Chinook Salmon Captive Broodstock Program, Annual Report 2001.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gallinat, Michael P.; Bumgarner, Joseph D.

2002-05-01

This report summarizes the objectives, tasks, and accomplishments of the Tucannon River spring chinook captive brood during 2001. The WDFW initiated a captive broodstock program in 1997. The overall goal of the Tucannon River captive broodstock program is for the short-term, and eventually long-term, rebuilding of the Tucannon River spring chinook salmon run, with the hope that natural production will sustain itself. The project goal is to rear captive salmon selected from the supplementation program to adults, spawn them, rear their progeny, and release approximately 150,000 smolts annually into the Tucannon River between 2003-2007. These smolt releases, in combination withmore » the current hatchery supplementation program (132,000 smolts) and wild production, are expected to produce 600-700 returning adult spring chinook to the Tucannon River each year from 2005-2010. The captive broodstock program will collect fish from five (1997-2001) brood years (BY). The captive broodstock program was initiated with 1997 BY juveniles, and the 2001 BY fish have been selected. As of Jan 1, 2002, WDFW has 17 BY 1997, 159 BY 1998, 316 BY 1999, 448 BY 2000, and approximately 1,200 BY 2001 fish on hand at LFH. The 2001 eggtake from the 1997 brood year (Age 4) was 233,894 eggs from 125 ripe females. Egg survival was 69%. Mean fecundity based on the 105 fully spawned females was 1,990 eggs/female. The 2001 eggtake from the 1998 brood year (Age 3) was 47,409 eggs from 41 ripe females. Egg survival was 81%. Mean fecundity based on the 39 fully spawned females was 1,160 eggs/female. The total 2001 eggtake from the captive brood program was 281,303 eggs. As of May 1, 2002 we have 171,495 BY 2001 captive brood progeny on hand. A total of 20,592 excess fish were marked as parr (AD/CWT) and will be released during early May, 2002 into the Tucannon River (rkm 40-45). This will allow us to stay within our maximum allowed number (150,000) of smolts released. During April 2002, WDFW volitionally released 3,055 BY 2000 captive broodstock progeny from Curl Lake Acclimation Pond into the Tucannon River. These fish were marked with agency-only wire tags and no fin clips in order to differentiate them from the supplementation fish (CWT/Right Red VI/No Finclip). Monitoring their survival and future releases to adult returns, along with future natural production levels, will determine the success or failure of this captive broodstock program.« less

An examination of the intestinal tract of Atlantic salmon, Salmo salar L., parr fed different varieties of soy and maize.

PubMed

Sanden, M; Berntssen, M H G; Krogdahl, A; Hemre, G-I; Bakke-McKellep, A-M

2005-06-01

This study was conducted to investigate the long-term effects of feeding plant products from both traditional breeding and from biotechnology on intestinal somatic indices, histology and cell proliferation in first-feeding Atlantic salmon, Salmo salar L. (initial weight 0.21 +/- 0.02 g). A standard fishmeal diet (standard fishmeal) was formulated to contain fishmeal as the sole protein source and suprex maize as the main starch source. Six experimental diets were then developed: two in which some of the fishmeal was replaced with commercially available, genetically modified Roundup Ready full-fat soybean meal (GM-soy) or commercially available, non-GM full-fat soybean meal (nGM-soy) at a level of 12.5% of the total diet, and four diets in which the suprex maize was replaced with two lines of GM-maize (Dekalb 1; D1 and Pioneer 1; P1), both products of event MON810, and their half-sibling non-GM counterparts (Dekalb 2; D2 and Pioneer 2; P2), at a level of 12.1% of total diet. Each diet was fed to fish in triplicate tanks and the experiment lasted for 8 months, during which the fish reached a final weight of 101-116 g. There was no significant effect of diet on the intestinal indices, nor were histological changes observed in the pyloric caeca or mid intestine. In the distal intestine, one of nine sampled fish fed nGM-soy showed moderate changes, two of nine sampled fish fed GM-soy showed changes, one with moderate and one with severe changes, and two of nine fish fed nGM-maize D2 had moderate changes. Using a monoclonal antibody against proliferating cell nuclear antigen (PCNA), cell proliferative responses to the experimental diets were assessed. In fish fed both soy diets, a significantly higher (P < 0.05) cell proliferation response was observed in the distal intestine concomitant with an increased localization of PCNA positive cells along the whole distal intestinal folds. The PCNA response among the nGM-soy group was significantly higher compared with all the other diet groups. In contrast, for fish exposed to dietary maize (type D) compared with fish fed the standard fishmeal, the soy-diets (GM-soy and nGM-soy) and maize (type P), a significantly lower (P < 0.05) cell proliferation response was observed in the distal intestine. Results indicated that the GM plant products investigated in this study, at about 12% inclusion level, were as safe as commercially available non-GM products, at least in terms of their effect on indices and histological parameters of the Atlantic salmon intestinal tract.

Endocrine systems in juvenile anadromous and landlocked Atlantic salmon (Salmo salar): Seasonal development and seawater acclimation

USGS Publications Warehouse

Nilsen, Tom O.; Ebbesson, Lars O.E.; Kiilerich, P.; Bjornsson, B. Th; Madsen, Steffen S.; McCormick, S.D.; Stefansson, S.O.

2008-01-01

The present study compares developmental changes in plasma levels of growth hormone (GH), insulin-like growth factor I (IGF-I) and cortisol, and mRNA levels of their receptors and the prolactin receptor (PRLR) in the gill of anadromous and landlocked Atlantic salmon during the spring parr-smolt transformation (smoltification) period and following four days and one month seawater (SW) acclimation. Plasma GH and gill GH receptor (GHR) mRNA levels increased continuously during the spring smoltification period in the anadromous, but not in landlocked salmon. There were no differences in plasma IGF-I levels between strains, or any increase during smoltification. Gill IGF-I and IGF-I receptor (IGF-IR) mRNA levels increased in anadromous salmon during smoltification, with no changes observed in landlocked fish. Gill PRLR mRNA levels remained stable in both strains during spring. Plasma cortisol levels in anadromous salmon increased 5-fold in May and June, but not in landlocked salmon. Gill glucocorticoid receptor (GR) mRNA levels were elevated in both strains at the time of peak smoltification in anadromous salmon, while mineralocorticoid receptor (MR) mRNA levels remained stable. Only anadromous salmon showed an increase of gill 11??-hydroxysteroid dehydrogenase type-2 (11??-HSD2) mRNA levels in May. GH and gill GHR mRNA levels increased in both strains following four days of SW exposure in mid-May, whereas only the anadromous salmon displayed elevated plasma GH and GHR mRNA after one month in SW. Plasma IGF-I increased after four days in SW in both strains, decreasing in both strains after one month in SW. Gill IGF-I mRNA levels were only increased in landlocked salmon after 4 days in SW. Gill IGF-IR mRNA levels in SW did not differ from FW levels in either strain. Gill PRLR mRNA did not change after four days of SW exposure, and decreased in both strains after one month in SW. Plasma cortisol levels did not change following SW exposure in either strain. Gill GR, 11??-HSD2 and MR mRNA levels increased after four days in SW in both strains, whereas only the anadromous strain maintained elevated gill GR and 11??-HSD2 mRNA levels after one month in SW. The results indicate that hormones and receptors of the GH and cortisol axes are present at significantly lower levels during spring development and SW acclimation in landlocked relative to anadromous salmon. These findings suggest that attenuation of GH and cortisol axes may, at least partially, result in reduced preparatory upregulation of key gill ion-secretory proteins, possibly a result of reduced selection pressure for marine adaptations in landlocked salmon. ?? 2007 Elsevier Inc. All rights reserved.

Spring Emigration of Natural and Hatchery Chinook Salmon and Steelhead Trout Smolts from the Imnaha River, Oregon; 1997 Annual Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blenden, Michael L.; Veach, Eric R.; Kucera, Paul A.

1998-10-01

For the fourth consecutive year, the Nez Perce Tribe, in conjunction with the Fish Passage Center, participated in the smolt monitoring program in the Imnaha River. A screw trap was used to collect emigrating natural and hatchery chinook salmon (Uncorhynchus tshawytscha) and steelhead trout (Oncorhynchus mykiss) smolts from February 25 to June 27, 1997. A total of 270 natural chinook salmon, 10,616 hatchery chinook salmon, 864 natural steelhead trout (and 13 natural steelhead parr), and 7,345 hatchery steelhead trout smolts were captured during emigration studies on the Imnaha River. Mortality associated with trapping, handling and tagging was low: 0.37% formore » natural chinook, 0.11% for hatchery chinook, 0.11% for natural steelhead, and 0.39% for hatchery steelhead trout smolts. Natural chinook salmon smolts emigrated from the Imnaha River from February 25 to June 10 and had a mean length of 108 mm, average weight of 13 g, and mean condition factor of 1.02. The peak period of natural chinook smolt emigration, based on number of fish collected, occurred between March 25 and April 30. Hatchery reared chinook salmon smolts were collected from April 9 to May 9, with 99% of the smolts being caught within 10 days after release. Hatchery chinook smolts mean length, weight, and condition factor were 131 mm, 25.4 g, and 1.12, respectively. Emigration of natural steelhead smolts in the Imnaha River occurred between March 14 and June 25. Peak emigration occurred from May 1 to May 15. Natural steelhead smolts averaged 175 mm in fork length, 55.8 g in weight and had a mean condition factor of 1 .OO. Hatchery steelhead smolts emigrated from the Imnaha River between April 15 and June 27. Hatchery steelhead smolts averaged 210 mm in fork length, 88 g in weight and had a mean condition factor of 0.93. Spring runoff water conditions in 1997 provided above average flows for emigrating anadromous salmonid smolts. Imnaha River mean daily discharge during spring emigration ranged from 7.4 cms (260 cfs) on March 9 to 96.6 cms (3,410 cfs) on April 20 at USGS gauge 13292000, Imnaha, OR. Snake River discharge measured at the Anatone gauge station, ranged from 61.1 to 152 kcfs from April 15 to May 18. River discharge at LGR ranged from 79.6 kcfs on March 6 to 225.3 kcfs on May 18. Flows at LGR were generally greater than 100 kcfs during most of the spring runoff period, and discharge exceeded 120 kcfs from March 20-31 and April 19 to June 24. The water spill period at LGR occurred continuously from April 10 to June 29 with peak spill of 101.9 kcfs occurring on May 17.« less

Evaluation of microbial transformations of dissolved organic matter - what information can be extracted from high-field FTICR-MS elemental formula data sets?

NASA Astrophysics Data System (ADS)

Herzsprung, Peter; von Tümpling, Wolf; Harir, Mourad; Hertkorn, Norbert; Schmitt-Kopplin, Philippe; Norf, Helge; Weitere, Markus; Kamjunke, Norbert

2017-04-01

Transformation of DOC and DOM was and is widespread investigated (1-3). Due to the complex composition of DOC increased attention was payed to DOM quality change during degradation processes. In order to get a better insight in DOM transformation processes both resolution as a function of time and on a molecular level are promising. The observation of DOM quality changes requires sophisticated evaluation techniques. A new evaluation strategy of FTICR-MS elemental formula data sets is introduced. An experiment with seven flumes and leaf leachate was performed. All flumes were sampled on five dates (within 7 days) and the SPEDOM was characterized using high-field FTICR-MS analysis, resulting in together 35 elemental formula data sets. The time dependent change of components abundance was fitted by a simple linear regression model after normalization of mass peak intensities. All components were categorized by calculation of the slope (change of percent intensity per day) in all seven flumes. A positive slope means product formation, a negative slope means degradation of components. Specific data filtration was developed to find out components with relevant change of relative intensity. About 7000 different components were present in at least one of the 35 samples. Of those about 1800 components were present in all of the 35 samples. About 300 components with significant increase of intensity were identified. They were mainly unsaturated and oxygen-rich components (lignin-like or tannin-like) and had molecular masses less than 450 Dalton. A group of about 70 components was partially degraded (significant negative slope, present in all samples). These components were more saturated and less oxygen-rich compared to the product group and had molecular masses > 450 Dalton. A third group of about 150 components was identified with a tendency to total degradation (significant negative slope, not present in all samples, reduced or no abundance at the end of the experiment). They were highly saturated and oxygen-poor (lipid-like). As a conclusion components of biogeochemical groups (specified by their H/C and O/C coordinates in Van Krevelen diagrams) can be allocated to DOM transformation processes by their tendency of intensity change. References 1) Lechtenfeld, O.J., Kattner, G., Flerus, R., McCallister, S.L., Schmitt-Kopplin, P., Koch, B.P., 2014. Molecular transformation and degradation of refractory dissolved organic matter in the Atlantic and Southern Ocean. Geochim. Cosmochim. Acta 126, 321-337. 2) Morling, K., Herzsprung, P., Kamjunke, N., 2017. Discharge determines production of, decomposition of and quality changes in dissolved organic carbon in pre-dams of drinking water reservoirs. Sci. Tot. Environ. 577, 329-339. 3) Ohno, T., Parr, T.B., Gruselle, M.C.I., Fernandez, I.J., Sleighter, R.L., Hatcher, P.G., 2014. Molecular Composition and Biodegradability of Soil Organic Matter: A Case Study Comparing Two New England Forest Types. Environ. Sci. Technol. 48, 7229 - 7236.

Juvenile salmonid monitoring in the White Salmon River, Washington, post-Condit Dam removal, 2016

USGS Publications Warehouse

Jezorek, Ian G.; Hardiman, Jill M.

2017-06-23

Condit Dam, at river kilometer 5.3 on the White Salmon River, Washington, was breached in 2011 and removed completely in 2012, allowing anadromous salmonids access to habitat that had been blocked for nearly 100 years. A multi-agency workgroup concluded that the preferred salmonid restoration alternative was natural recolonization with monitoring to assess efficacy, followed by a management evaluation 5 years after dam removal. Limited monitoring of salmon and steelhead spawning has occurred since 2011, but no monitoring of juveniles occurred until 2016. During 2016, we operated a rotary screw trap at river kilometer 2.3 (3 kilometers downstream of the former dam site) from late March through May and used backpack electrofishing during summer to assess juvenile salmonid distribution and abundance. The screw trap captured primarily steelhead (Oncorhynchus mykiss; smolts, parr, and fry) and coho salmon (O. kisutch; smolts and fry). We estimated the number of steelhead smolts at 3,851 (standard error = 1,454) and coho smolts at 1,093 (standard error = 412). In this document, we refer to O. mykiss caught at the screw trap as steelhead because they were actively migrating, but because we did not know migratory status of O. mykiss caught in electrofishing surveys, we simply refer to them as O. mykiss or steelhead/rainbow trout. Steelhead and coho smolts tagged with passive integrated transponder tags were subsequently detected downstream at Bonneville Dam on the Columbia River. Few Chinook salmon (O. tshawytscha) fry were captured, possibly as a result of trap location or effects of a December 2015 flood. Sampling in Mill, Buck, and Rattlesnake Creeks (all upstream of the former dam site) showed that juvenile coho were present in Mill and Buck Creeks, suggesting spawning had occurred there. We compared O. mykiss abundance data in sites on Buck and Rattlesnake Creeks to pre-dam removal data. During 2016, age-0 O. mykiss were more abundant in Buck Creek than in 2009 or 2010, though age-1 and older O. mykiss abundance was similar. In Rattlesnake Creek, age-0 O. mykiss abundance during 2016 slightly exceeded the mean abundance from 2001 through 2005, although age-1 and older O. mykiss abundance was lower than from 2001 through 2005. These sampling efforts also provided the opportunity to collect genetic samples to investigate parental and stock origin, although funding to analyze the samples was not part of this grant. Juvenile salmonid sampling efforts during 2016 have shown that natural spawning produced steelhead and coho smolts and that coho were colonizing some tributaries. The 2016 efforts also provided the first post-dam juvenile abundance estimates. We hope to continue monitoring to better understand abundance trends, distribution, and life history patterns of recolonizing salmonids in the White Salmon River to assess efficacy of natural recolonization and to inform management decisions.

Alteration of Basaltic Glass to Mg/Fe-Smectite under Acidic Conditions: A Potential Smectite Formation Mechanism on Mars

NASA Technical Reports Server (NTRS)

Peretyazhko, Tanya; Sutter, Brad; Ming, Douglas W.

2014-01-01

Phyllosilicates of the smectite group including Mg- and Fe-saponite and Fe(III)-rich nontronite have been identified on Mars. Smectites are believed to be formed under neutral to alkaline conditions that prevailed on early Mars. This hypothesis is supported by the observation of smectite and carbonate deposits in Noachian terrain on Mars. However, smectite may have formed under mildly acidic conditions. Abundant smectite formations have been detected as layered deposits hundreds of meters thick in intracrater depositional fans and plains sediments, while no large deposits of carbonates are found. Development of mildly acidic conditions at early Mars might allow formation of smectite but inhibit widespread carbonate precipitation. Little is known regarding the mechanisms of smectite formation from basaltic glass under acidic conditions. The objective of this study was to test a hypothesis that Mars-analogue basaltic glass alters to smectite minerals under acidic conditions (pH 4). The effects of Mg and Fe concentrations and temperature on smectite formation from basaltic glass were evaluated. Phyllosilicate synthesis was performed in batch reactors (Parr acid digestion vessel) under reducing hydrothermal conditions at 200 C and 100 C. Synthetic basaltic glass with a composition similar to that of the Gusev crater rock Adirondack (Ground surface APXS measurement) was used in these experiments. Basaltic glass was prepared by melting and quenching procedures. X-ray diffraction (XRD) analysis indicated that the synthesized glass was composed of olivine, magnetite and X-ray amorphous phase. Samples were prepared by mixing 250 mg Adirondack with 0.1 M acetic acid (final pH 4). In order to study influence of Mg concentration on smectite formation, experiments were performed with addition of 0, 1 and 10 mM MgCl2. After 1, 7 and 14 day incubations the solution composition was analyzed by Inductively Coupled Plasma Mass Spectrometry (ICP-MS) and the altered glass and formed phyllosilicates were examined by XRD analysis. Mineralogical changes were significant in Adirondack incubated with 10 mM MgCl2 at pH 4 and heated at 200 C. X-ray diffraction analysis revealed formation of phyllosilicate during 14 day incubation (Figure 1). Smectite was confirmed as the phyllosilicate after treatments with glycerol and KCl and heating to 550 C. The position of 02l (4.60 A) and 060 (1.54 A) diffraction bands were indicative of trioctahedral smectite such as saponite. Analysis of solution composition demonstrated that aqueous concentration of Mg decreased from 10 mM to approx.4 mM after 7 day incubation likely due to saponite formation. Smectite also formed in Adirondack incubated with 0 mM MgCl2 at pH 4 and heated at 200 C. However, diffraction peak positions of 02l (4.52 A) and 060 (1.51 A) suggested formation of dioctahedral nontronite. The 100degC Mg and Fe(II) treated basaltic glass experiments are ongoing and results will be presented.

Post-Release Performance of Natural and Hatchery Subyearling Fall Chinook Salmon in the Snake and Clearwater Rivers.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Connor, William P.

2008-04-01

In 2006, we continued a multi-year study to compare smolt-to-adult return rate (SAR) ratios between two groups of Snake River Basin fall Chinook salmon Oncorhynchus tshawytscha that reached the sea through a combination of either (1) transportation and inriver migration or (2) bypass and inriver migration. We captured natural subyearlings rearing along the Snake and Clearwater rivers and implanted them with passive integrated transponder (PIT) tags, but knew in advance that sample sizes of natural fish would not be large enough for precise comparisons of SAR ratios. To increase sample sizes, we also cultured Lyons Ferry Hatchery subyearlings under amore » surrogate rearing strategy, implanted them with PIT tags, and released them into the Snake and Clearwater rivers to migrate seaward. The surrogate rearing strategy involved slowing growth at Dworshak National Fish Hatchery to match natural subyearlings in size at release as closely as possible, while insuring that all of the surrogate subyearlings were large enough for tagging (i.e., 60-mm fork length). Surrogate subyearlings were released from late May to early July 2006 to coincide with the historical period of peak beach seine catch of natural parr in the Snake and Clearwater rivers. We also PIT tagged a large representative sample of hatchery subyearlings reared under a production rearing strategy and released them into the Snake and Clearwater rivers in 2006 as part of new research on dam passage experiences (i.e., transported from a dam, dam passage via bypass, dam passage via turbine intakes or spillways). The production rearing strategy involved accelerating growth at Lyons Ferry Hatchery, sometimes followed by a few weeks of acclimation at sites along the Snake and Clearwater rivers before release from May to June. Releasing production subyearlings has been suggested as a possible alternative for making inferences on the natural population if surrogate fish were not available. Smoltto-adult return rates are not reported here, but will be presented in future reports written after workshops and input by federal, state, and tribal researchers. In this report, we compared the postrelease performance of natural subyearlings to the postrelease performance of surrogate and production subyearlings. We made this comparison to help the fisheries community determine which of the two hatchery rearing strategies produced fish that were more similar to natural subyearlings. We compared the following attributes of postrelease performance (1) detection dates at dams, (2) detections during the implementation of summer spill, (3) travel times, (4) migrant sizes, and (5) the joint probability of migration and survival. Overall, we found that postrelease performance was more similar between natural and surrogate subyearlings than between natural and production subyearlings. Further, the similarity between natural and surrogate subyearlings was greater in 2006 than in 2005, partly as the result of changes in incubation and early rearing practices we recommended based on 2005 results.« less

Investigations into the Early Life History of Naturally Produced Spring Chinook Salmon in the Grande Ronde River Basin : Fish Research Project Oregon : Annual Progress Report Project Period 1 September 1998 to 31 August 1999.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jonasson, Brian C.

2000-01-01

We determined migration timing and abundance of juvenile spring chinook salmon from three populations in the Grande Ronde River basin. We estimated 13,180 juvenile chinook salmon left upper rearing areas of the Grande Ronde River from July 1998 to June 1999; approximately 0.2% of the migrants left in summer, 18% in fall and 82% in spring. We estimated 15,949 juvenile chinook salmon left upper rearing areas of Catherine Creek from July 1998 to June 1999; approximately 0.2% of the migrants left in summer, 57% in fall, 2% in winter, and 41% in spring. We estimated 14,537 juvenile chinook salmon leftmore » the Grande Ronde Valley, located below the upper rearing areas in Catherine Creek and the Grande Ronde River, from October 1998 to June 1999; approximately 99% of the migrants left in spring. We estimated 31,113 juvenile chinook salmon left upper rearing areas of the Lostine River from July 1998 to June 1999; approximately 4% of the migrants left in summer, 57% in fall, 3% in winter, and 36% in spring. We estimated 42,705 juvenile spring chinook salmon left the Wallowa Valley, located below the mouth of the Lostine River, from August 1998 to June 1999; approximately 46% of the migrants left in fall, 6% in winter, and 47% in spring. Juvenile chinook salmon PIT-tagged on the upper Grande Ronde River were detected at Lower Granite Dam from 31 March to 20 June 1999, with a median passage date of 5 May. PIT-tagged salmon from Catherine Creek were detected at Lower Granite Dam from 19 April to 9 July 1999, with a median passage date of 24 May. PIT-tagged salmon from the Lostine River were detected at Lower Granite Dam from 31 March through 8 July 1999, with a median passage date of 4 May. Juveniles tagged as they left the upper rearing areas of the Grande Ronde River in fall and that overwintered in areas downstream were detected in the hydrosystem at a higher rate than fish tagged during winter in the upper rearing areas, indicating a higher overwinter survival in the downstream areas. Juveniles tagged as they left the upper rearing areas of Catherine Creek in fall and that overwintered in areas downstream were detected in the hydrosystem at a lower rate than fish tagged during winter in the upper rearing areas, indicating a higher overwinter survival in the upper rearing areas. Juveniles tagged as they left the upper rearing areas of the Lostine River in fall and that overwintered in areas downstream were detected in the hydrosystem at a similar rate to fish tagged during winter in the upper rearing areas, indicating similar overwinter survival in the upstream and downstream areas. Chinook salmon parr were generally associated with low velocity habitat types, that is pools, during both winter and summer in the Lostine River.« less

Origin of Phytolith Carbon Revealed by Isotopic Measurements of Extracted Phytoliths from FACE Grasses

NASA Astrophysics Data System (ADS)

Reyerson, P. E.; Santos, G.; Alexandre, A. E.; Harutyunyan, A.; Badeck, F.; Cattivelli, L.

2013-12-01

Radiocarbon dating of C encapsulated in phytoliths (phytC) is being explored as an age control tool in many Earth Science disciplines with limited success. However, because plants take up small amounts of C (1-3%) of varying ages from soils, recent studies have suggested that phytC is at least partially derived from soil organic matter (SOM) based on anomalously old 14C phytC ages derived from living plants. It appears that most phytolith digestion methods are not able to fully dissolve the more weathering-resistant SOM already stored in plant tissue [2,3], leading to a proportional increase of transported soil-C residues, thus biasing the 14C values [4]. We extracted phytoliths from graminae spp. grown in free-air carbon enrichment experiments (FACE). For each grass set, one group was grown under 14C-free elevated CO2 conditions (shifting the bulk plant tissue towards thousands of years old) while the other was grown under ambient atmospheric CO2. We used two newly developed protocols, which produce pure phytoliths [5]: a multiple-step wet-oxidation process with KOH digestion (pH≥14); and a multiple-step dry ashing at 500°C coupled with wet-oxidation. Radiocarbon analyses of phytC yielded initially contradictory results: a) when phytoliths were extracted by both protocols, ambient-air phytC 14C ages were thousands of years old; b) when a mild wet-oxidation extraction was employed (KOH; pH≥11), ambient-air 14C phytC values were post-bomb (modern), but still 14C depleted. To evaluate the thermal behavior of the C species of phytC, we used a thermal-optical C aerosol analyzer, with a stepwise temperature ramp from zero to 860°C under an oxidizing atmosphere. Thermograms indicate that the phytoliths contain a complex array of phytC molecules, with some of the C species released at temperatures as low as 300°C, and suggesting that phytC is formed by a continuum of C (possibly of several ages). This was verified by 'roasting' duplicates of pure phytolith extracts obtained through wet-oxidation protocol (enriched and ambient), which yielded ages thousands of years old, similar to the previous 14C results. These findings suggest that aggressive cleaning steps (ashing at 500°C, high pH) isolate this oldest C fraction, as less recalcitrant forms of C were lost. These results imply that most phytC is of photosynthetic origin; however, phytC from living plants often fail to produce contemporaneous 14C values, which also implies that some of the old soil-C stored in plant tissue can be transported and encapsulated within phytoliths leading to erroneous 14C age chronologies. We also attempted to map the Si distribution of individual phytoliths and biosilica fragments through SEM and NanoSIMS, which will also be shown and discussed. [1] Santos et al. 2010 Radiocarbon 52:113 [2] Santos et al. 2012 Biogeosci. 9:1873 [3] Sullivan and Parr 2013 Biogeosci. 10:977 [4] Santos et al. 2012 Biogeosci. Discussion 9:C6114 [5] Corbineau et al. 2013 R. Paleobot. Palyn. 197: 179

Chemical-abrasion SIMS dating of zircon from the Eocene Caetano caldera, Nevada

NASA Astrophysics Data System (ADS)

Colgan, J.; Watts, K. E.; John, D. A.; Henry, C. D.; Coble, M. A.; Vazquez, J. A.

2012-12-01

The Eocene Caetano caldera in northern Nevada formed during eruption of ~1100 km3 of crystal-rich rhyolite. Miocene extension cut the caldera into a set of fault blocks that expose minor pre-caldera volcanic rocks, two units of intracaldera Caetano Tuff up to 4 km thick, ash-flow tuff feeder dikes and ring-fracture intrusions, caldera collapse breccias, and post-collapse resurgent intrusions. Single-crystal 40Ar/39Ar sanidine dates on all parts of the caldera system overlap, yielding a 34.01 ± 0.05 Ma (n=17, Fish Canyon sanidine = 28.201 Ma) age for the eruption. 40Ar/39Ar dating also documents several preceding episodes of magmatism: 35.69 ± 0.06 Ma (sanidine, n =13) rhyolite dikes in the nearby Cortez gold district, 35.21 ± 0.18 Ma (plagioclase, n=1) andesite lava underlying Caetano Tuff, and a 38.90 ± 0.11 Ma (biotite, n=1), dacite dike in the northeastern caldera wall. Extensive U-Pb SHRIMP dating of zircon from both the Cortez dikes and all phases of the Caetano system suggests continuous magmatism from 40-34 Ma. However, all samples contain at least some—sometimes many—zircons with U-Pb ages younger than the 34.0 Ma argon age. To determine if anomalously young zircon ages are due to Pb-loss, we analyzed representative samples of the upper Caetano Tuff and the Redrock Canyon resurgent pluton with and without chemical abrasion to mitigate Pb-loss. Bulk zircon separates were annealed at 850°C for 48 hours, then chemically abraded with 10:1 HF/HNO3 vapor in a Parr bomb at 225°C for 8 hours, based on protocols outlined by Mattinson (2005). Both treated and untreated zircons from the same sample were mounted in epoxy and polished to their midsections, then imaged on the SEM using BSE and CL. The SHRIMP-RG at Stanford University was used to determine U-Pb ages and trace element concentrations in single spots for ~25 to 30 individual zircons per sample, using a round-robin procedure and two zircon age standards (R33 and 080) to monitor external precision. Analyses revealed distinctly different age populations for the abraded and untreated zircons. The chemically abraded populations yielded unimodal zircon age distributions with mean ages that overlap with the 40Ar/39Ar age. Untreated zircon populations yielded mean ages 0.9-1.5 Ma younger than the 40Ar/39Ar. In the untreated populations, 50-60% of zircon ages are younger than 34.0 Ma at 1σ, versus 15-20% in the chemically abraded populations. Comparison of trace element data from treated and untreated populations indicates that trace element concentrations are apparently unaffected by the chemical abrasion procedure. Further experiments are underway, but we tentatively conclude that chemical abrasion is effective for removing damaged Pb-loss portions of zircons while still enabling high spatial resolution U-Pb dating and trace element analysis. It appears to be a relatively fast and low-cost way to improve the accuracy of SIMS dating of large populations of zircon from Tertiary and older plutonic and volcanic rocks where Pb-loss is frequently an issue.

Synthesis of hydrogen cyanide under simulated hydrothermal conditions

NASA Astrophysics Data System (ADS)

Pinedo-González, Paulina

Nitrogen is a fundamental element for life, where is present in structural (e.g., proteins), catalytic (e.g., enzymes and ribozymes), energy transfer (e.g., ATP) and information storage (RNA and DNA) biomolecules. Atmospheric and planetary models suggest that nitrogen was abundant in the early atmospheres of Earth as dinitrogen (N2 ), an inert gas under normal atmospheric conditions. To be available for prebiotic synthesis it must be converted into hydrogen cyanide (HCN), ammonia (NH3 ) and/or nitric oxide (NO), in a process referred to as nitrogen fixation. Due to the strength of the triple bond in N2 , nitrogen fixation, while thermodynamically favored is kinetically restricted. In a reducing atmosphere dominated by CH4 -N2 , thunderstorm lightning efficiently produces HCN and NH3 (Stribling and Miller, 1987). Nevertheless, photochemical and geochemical constraints strongly suggest that the early atmosphere was weakly reducing, dominated by CO2 and N2 with traces of CH4 , CO, and H2 (Kasting, 1993). Under these conditions, HCN is no longer synthesized in the lightning channel and instead NO is formed (Navarro-Gonźlez, et al., 2001). In volcanic plumes, where magmatic gases a were more reducing than in the atmosphere, NO can also be formed by the lava heat (Mather et al., 2004) or volcanic lightning (Navarro-Gonźlez et al., 1998). Surprisingly, dinitrogen can be a reduced to NH3 in hydrothermal systems (Brandes et al., 1998), but the formation of HCN and its derivates were not investigated. The present work explores the possibility of the formation of HCN as well as other nitrile derivatives catalyzed by mineral surfaces in hydrothermal vents. To simulate a hydrothermal atmosphere, the experiments were carried out in a stainless steel Parr R minireactor with a 0.1 M NH4 HCO3 solution (200 ml) with or without a mineral surface exposed at 1 bar at temperatures ranging from 100 to 375° C. Different mineral matrices are been investigated. Our preliminary results have been conducted with pyrite and quantified by headspace-gas chromatography-mass spectrometry. These results indicate that catalysis induced by the mineral surface under hydrothermal conditions does not stop with the production of HCN, but the reaction continues leading to more complex nitriles. The experiments also reveal a clear trend between time and the production of more complex molecules, which are measurable by the chromatographic method. Brandes, J.A., Boctor, N.Z., Cody, G.D., Cooper, B. A., Hazen, R. M. and Yoder Jr, H.S. (1998). Abiotic nitrogen reduction on the early Earth. Nature 395, 365-367. Kasting J.F. (1993) Earth's early atmosphere. Science 259, 920-926. Mather, T.A., Pyle, D.M., and Allen, A.G. (2004) Volcanic source of fixed nitrogen in the early Earth's atmosphere. Geology 32, 905-908. Navarro-Gonźlez, R., Molina, M.J. and. Molina, L.T. (1998) Nitrogen fixation by volcanic a lightning in the early Earth. Geophys. Res. Lett. 25, 3123-3126. Navarro-Gonźlez, R., McKay, C.P. and Nna Mvondo, D. ( 2001) A possible nitrogen crisis for a Archean life due to reduced nitrogen fixation by lightning. Nature 412, 61-64. Stribling, R., and Miller, S.L. (1987) Energy yields for the hydrogen cyanide and formaldehyde synthesis: the HCN and amino acid concentrations in the primitive ocean. Origins Life 17, 261-273.

Potential physiological effects of pharmaceutical compounds in Atlantic salmon (Salmo salar) implied by transcriptomic analysis.

PubMed

Hampel, Miriam; Alonso, Esteban; Aparicio, Irene; Bron, James E; Santos, Juan Luis; Taggart, John B; Leaver, Michael J

2010-05-01

Pharmaceuticals are emerging pollutants widely used in everyday urban activities which can be detected in surface, ground, and drinking waters. Their presence is derived from consumption of medicines, disposal of expired medications, release of treated and untreated urban effluents, and from the pharmaceutical industry. Their growing use has become an alarming environmental problem which potentially will become dangerous in the future. However, there is still a lack of knowledge about long-term effects in non-target organisms as well as for human health. Toxicity testing has indicated a relatively low acute toxicity to fish species, but no information is available on possible sublethal effects. This study provides data on the physiological pathways involved in the exposure of Atlantic salmon as representative test species to three pharmaceutical compounds found in ground, surface, and drinking waters based on the evaluation of the xenobiotic-induced impairment resulting in the activation and silencing of specific genes. Individuals of Atlantic salmon (Salmo salar) parr were exposed during 5 days to environmentally relevant concentrations of three representative pharmaceutical compounds with high consumption rates: the analgesic acetaminophen (54.77+/-34.67 microg L(-1)), the anticonvulsant carbamazepine (7.85+/-0.13 microg L(-1)), and the beta-blocker atenolol (11.08+/-7.98 microg L(-1)). Five immature males were selected for transcriptome analysis in brain tissues by means of a 17k salmon cDNA microarray. For this purpose, mRNA was isolated and reverse-transcribed into cDNA which was labeled with fluorescent dyes and hybridized against a common pool to the arrays. Lists of significantly up- and down-regulated candidate genes were submitted to KEGG (Kyoto Encyclopedia of Genes and Genomes) in order to analyze for induced pathways and to evaluate the usefulness of this method in cases of not completely annotated test organisms. Exposure during 5 days to environmentally relevant concentrations of the selected pharmaceutical compounds acetaminophen, carbamazepine, and atenolol produced differences in the expression of 659, 700, and 480 candidate genes, respectively. KEGG annotation numbers (KO annotations) were obtained for between 26.57% and 33.33% of these differently expressed genes per treatment in comparison to non-exposure conditions. Pathways that showed to be induced did not always follow previously reported targets or metabolic routes for the employed treatments; however, several other pathways have been found (four or more features) to be significantly induced. Energy-related pathways have been altered under exposure in all the selected treatments, indicating a possible energy budget leakage due to additional processes resulting from the exposure to environmental contaminants. Observed induction of pathways may indicate additional processes involved in the mode of action of the selected pharmaceuticals which may not have been detected with conventional methods like quantitative PCR in which only suspected features are analyzed punctually for effects. The employment of novel high-throughput screening techniques in combination with global pathway analysis methods, even if the organism is not completely annotated, allows the examination of a much broader range of candidates for potential effects of exposure at the gene level. The continuously growing number of annotations of representative species relevant for environmental quality testing is facilitating pathway analysis processes for not completely annotated organisms. KEGG has shown to be a useful tool for the analysis of induced pathways from data generated by microarray techniques with the selected pharmaceutical contaminants acetaminophen, carbamazepine, and atenolol, but further studies have to be carried out in order to determine if a similar expression pattern in terms of fold change quantity and pathways is observed after long-term exposure. Together with the information obtained in this study, it will then be possible to evaluate the potential risk that the continuous release of these compounds may have on the environment and ecosystem functioning.

Idaho Natural Production Monitoring and Evaluation : Annual Progress Report February 1, 2007 - January 31, 2008.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Copeland, Timothy; Johnson, June; Putnam, Scott

2008-12-01

Populations of anadromous salmonids in the Snake River basin declined precipitously following the construction of hydroelectric dams in the Snake and Columbia rivers. Raymond (1988) documented a decrease in survival of emigrating steelhead trout Oncorhynchus mykiss and Chinook salmon O. tshawytscha from the Snake River following the construction of dams on the lower Snake River during the late 1960s and early 1970s. Although Raymond documented some improvements in survival through the early 1980s, anadromous populations remained depressed and declined even further during the 1990s (Petrosky et al. 2001; Good et al. 2005). The effect was disastrous for all anadromous salmonidmore » species in the Snake River basin. Coho salmon O. kisutch were extirpated from the Snake River by 1986. Sockeye salmon O. nerka almost disappeared from the system and were declared under extreme risk of extinction by authority of the Endangered Species Act (ESA) in 1991. Chinook salmon were classified as threatened with extinction in 1992. Steelhead trout were also classified as threatened in 1997. Federal management agencies in the basin are required to mitigate for hydroelectric impacts and provide for recovery of all ESA-listed populations. In addition, the Idaho Department of Fish and Game (IDFG) has the long-term goal of preserving naturally reproducing salmon and steelhead populations and recovering them to levels that will provide a sustainable harvest (IDFG 2007). Management to achieve these goals requires an understanding of how salmonid populations function (McElhany et al. 2000) as well as regular status assessments. Key demographic parameters, such as population density, age composition, recruits per spawner, and survival rates must be estimated annually to make such assessments. These data will guide efforts to meet mitigation and recovery goals. The Idaho Natural Production Monitoring and Evaluation Project (INPMEP) was developed to provide this information to managers. The Snake River stocks of steelhead and spring/summer Chinook salmon still have significant natural reproduction and thus are the focal species for this project's investigations. The overall goal is to monitor the abundance, productivity, distribution, and stock-specific life history characteristics of naturally produced steelhead trout and Chinook salmon in Idaho (IDFG 2007). We have grouped project tasks into three objectives, as defined in our latest project proposal and most recent statement of work. The purpose of each objective involves enumerating or describing individuals within the various life stages of Snake River anadromous salmonids. By understanding the transitions between life stages and associated controlling factors, we hope to achieve a mechanistic understanding of stock-specific population dynamics. This understanding will improve mitigation and recovery efforts. Objective 1. Measure 2007 adult escapement and describe the age structure of the spawning run of naturally produced spring/summer Chinook salmon passing Lower Granite Dam. Objective 2. Monitor the juvenile production of Chinook salmon and steelhead trout for the major population groups (MPGs) within the Clearwater and Salmon subbasins. Objective 3. Evaluate life cycle survival and the freshwater productivity/production of Snake River spring/summer Chinook salmon. There are two components: update/refine a stock-recruit model and estimate aggregate smolt-to-adult survival. In this annual progress report, we present technical results for work done during 2007. Part 2 contains detailed results of INPMEP aging research and estimation of smolt-to-adult return rates for wild and naturally produced Chinook salmon (Objectives 1 and 3). Part 3 is a report on the ongoing development of a stock-recruit model for the freshwater phase of spring/summer Chinook salmon in the Snake River basin (Objective 3). Part 4 is a summary of the parr density data (Objective 2) collected in 2007 using the new site selection procedure. Data are maintained in computer databases housed at the IDFG Nampa Fisheries Research office (described in the Appendix) and are available from the first author. Other project accomplishments during 2007 (e.g., professional presentations) are also summarized in the Appendix.« less

Grande Ronde Endemic Spring Chinook Salmon Supplementation Project; Lostine River Operations and Maintenance 2007 Smolt Acclimation and Adult Return Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zollman, Richard L.; Eschler, Russell; Sealey, Shawn

2009-03-31

The Nez Perce Tribe (NPT), through funding provided by the Bonneville Power Administration (BPA), has implemented a Chinook salmon supplementation program (250,000 smolts) on the Lostine River, a tributary to the Grande Ronde River of Oregon. The Grande Ronde Endemic Spring Chinook Salmon Supplementation project, which involves supplementation of the Upper Grande Ronde River and Catherine Creek in addition to the Lostine River, was established to prevent extirpation and increase the number of threatened Snake River spring/summer Chinook salmon (Oncorhynchus tshawytscha) returning to the Grande Ronde River. This report covers the eleventh season (1997-2007) of adult Chinook salmon broodstock collectionmore » in the Lostine River and the ninth season (1999-2007) of acclimation of resulting Lostine River progeny. Production of Lostine River spring Chinook salmon smolts currently occurs at Lookingglass Fish Hatchery (LGH). The Lostine River supplementation program utilizes two strategies to obtain egg source for production of smolts for supplementation: captive broodstock and conventional broodstock. The captive broodstock strategy involves (1) capture of natural juvenile spring Chinook salmon smolts from the Lostine River, (2) rearing those to adult and spawning them, and (3) rearing the resultant progeny for eventual acclimation and release back into the Lostine River. The conventional broodstock strategy involves (1) capture of natural and hatchery origin adults returning to the Lostine River, (2) holding those adults and spawning them, and (3) rearing the resultant progeny for acclimation and release back into the Lostine River. This report focuses on (1) the trapping and collection of adult spring Chinook salmon that return to the Lostine River, which provides the broodstock source for the conventional strategy and (2) the acclimation and release of juvenile spring Chinook salmon produced from the captive broodstock and conventional broodstock strategies In 2007, acclimation of Lostine River spring Chinook salmon smolts occurred from 3/5/07 through to 4/17/07 and a total of 230,010 smolts were acclimated and released. These smolts were produced from the brood year (BY) 2005 egg source and included captive brood (24,604) and conventional (205,406) origin smolts that were all progeny of Lostine River spring Chinook salmon. Operation of the Lostine River adult monitoring and collection facility in 2007 began May 14th. The first Chinook was captured on June 2, 2007 and the last Chinook was captured on September 25, 2007. The weir and trap were removed on October 1, 2007. A total of 637 adult Chinook, including jacks, were captured during the season. The composition of the run included 240 natural origin fish and 397 hatchery supplementation fish. There were no identified 'stray' hatchery fish from other programs trapped. Of the fish captured, 41 natural and 81 hatchery supplementation adults were retained for broodstock and transported to LGH for holding and spawning, 403 adult Chinook were passed or transported above the weir to spawn naturally, and only hatchery origin jack Chinook were transported and outplanted in the Wallowa River and Bear Creek in underseeded habitat. Of the 122 adult fish retained for broodstock, 20 natural females and 40 supplementation females were represented in spawning. The eggs from these females produced a total of 267,350 eggs at fertilization. Eye-up was 86.73% which yielded a total of 231,882 conventional program eyed eggs. The fecundity averaged 4,456 eggs per female. These eggs will be incubated and reared at Lookingglass Hatchery until they are smolts in the spring of 2009. Captive brood program eggs/fish will be added to the conventional program eggs to make up the entire juvenile release for the Lostine River program in 2009. Due to the success of the 2007 egg collection, the number of fish produced exceeded program needs and facility capabilities. As a result, there are plans to outplant fry in 2008 and parr in early 2009 to underseeded habitat in the Wallowa River.« less

Grande Ronde Endemic Spring Chinook Salmon Supplementation Program : Facility Operation and Maintenance Facilities, Annual Report 2003.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McLean, Michael L.; Seeger, Ryan; Hewitt, Laurie

2004-01-01

Anadromous salmonid stocks have declined in both the Grande Ronde River Basin (Lower Snake River Compensation Plan (LSRCP) Status Review Symposium 1998) and in the entire Snake River Basin (Nehlsen et al. 1991), many to the point of extinction. The Grande Ronde River Basin historically supported large populations of fall and spring chinook (Oncorhynchus tshawytscha), sockeye (O. nerka), and coho (O. kisutch) salmon and steelhead trout (O. mykiss) (Nehlsen et al. 1991). The decline of chinook salmon and steelhead populations and extirpation of coho and sockeye salmon in the Grande Ronde River Basin was, in part, a result of constructionmore » and operation of hydroelectric facilities, over fishing, and loss and degradation of critical spawning and rearing habitat in the Columbia and Snake River basins (Nehlsen et al. 1991). Hatcheries were built in Oregon, Washington and Idaho under the Lower Snake River Compensation Plan (LSRCP) to compensate for losses of anadromous salmonids due to the construction and operation of the lower four Snake River dams. Lookingglass Hatchery (LGH) on Lookingglass Creek, a tributary of the Grande Ronde River, was completed under LSRCP in 1982 and has served as the main incubation and rearing site for chinook salmon programs for Grande Ronde and Imnaha rivers in Oregon. Despite these hatchery programs, natural spring chinook populations continued to decline resulting in the National Marine Fisheries Service (NMFS) listing Snake River spring/summer chinook salmon as ''threatened'' under the federal Endangered Species Act (1973) on 22 April 1992. Continuing poor escapement levels and declining population trends indicated that Grande Ronde River basin spring chinook salmon were in imminent danger of extinction. These continuing trends led fisheries co-managers in the basin to initiate the Grande Ronde Endemic Spring Chinook Salmon Supplementation Program (GRESCSSP) in order to prevent extinction and preserve options for use of endemic fish stocks in future artificial propagation programs. The GRESCSSP was implemented in three Grande Ronde River basin tributaries; the Lostine and upper Grande Ronde rivers and Catherine Creek. The GRESCSSP employs two broodstock strategies utilizing captive and conventional brood sources. The captive brood program began in 1995, with the collection of parr from the three tributary areas. The conventional broodstock component of the program began in 1997 with the collection of natural adults returning to these tributary areas. Although LGH was available as the primary production facility for spring chinook programs in the Grande Ronde Basin, there were never any adult or juvenile satellite facilities developed in the tributary areas that were to be supplemented. An essential part of the GRESCSSP was the construction of adult traps and juvenile acclimation facilities in these tributary areas. Weirs were installed in 1997 for the collection of adult broodstock for the conventional component of the program. Juvenile facilities were built in 2000 for acclimation of the smolts produced by the captive and conventional broodstock programs and as release sites within the natural production areas of their natal streams. The Confederated Tribes of the Umatilla Indian Reservation (CTUIR) operate both the juvenile acclimation and adult trapping facilities located on Catherine Creek and the upper Grande Ronde River under this project. The Nez Perce Tribe (NPT) operate the facilities on the Lostine River under a sister project. Hatcheries were also built in Oregon, Washington and Idaho under the LSRCP to compensate for losses of summer steelhead due to the construction and operation of the lowest four Snake River dams. Despite these harvest-driven hatchery programs, natural summer steelhead populations continued to decline as evidenced by declining counts at Lower Granite Dam since 1995 (Columbia River Data Access in Real Time, DART) and low steelhead redd counts on index streams in the Grande Ronde Basin. Because of low escapement the Snake River summer steelhead were listed as threatened under the Endangered Species Act of 1973 by the National Marine Fisheries Service (NMFS) on 18 August, 1997. Co-managers have also discontinued off-station releases of juvenile Wallowa stock (non-endemic) hatchery summer steelhead into Catherine Creek in 1998 and the upper Grande Ronde River in 1999. Data are lacking on adult return numbers and the genetic make-up of populations that return to tributaries of the Grande Ronde River basin, Catherine Creek and the upper Grande Ronde River specifically. Adult fish weirs are in place on Catherine Creek and the upper Grande Ronde River and data on summer steelhead populations in those areas are collected.« less

Natural Reproductive Success and Demographic Effects of Hatchery-Origin Steelhead in Abernathy Creek, Washington : Annual Report 2008.

DOE Office of Scientific and Technical Information (OSTI.GOV)

U.S. Fish & Wildlife Service, Abernathy Fish Technology Center

2008-12-01

Many hatchery programs for steelhead pose genetic or ecological risks to natural populations because those programs release or outplant fish from non-native stocks. The goal of many steelhead programs has been to simply provide 'fishing opportunities' with little consideration given to conservation concerns. For example, the Washington Department of Fish and Wildlife (WDFW) has widely propagated and outplanted one stock of winter-run steelhead (Chambers Creek stock) and one stock of summer-run steelhead (Skamania stock) throughout western Washington. Biologists and managers now recognize potential negative effects can occur when non-native hatchery fish interact biologically with native populations. Not only do non-nativemore » stocks pose genetic and ecological risks to naturally spawning populations, but non-native fish stray as returning adults at a much higher rate than do native fish (Quinn 1993). Biologists and managers also recognize the need to (a) maintain the genetic resources associated with naturally spawning populations and (b) restore or recover natural populations wherever possible. As a consequence, the U.S. Fish & Wildlife Service (USFWS) and the NOAA Fisheries have been recommending a general policy that discourages the use of non-native hatchery stocks and encourages development of native broodstocks. There are two primary motivations for these recommendations: (1) reduce or minimize potential negative biological effects resulting from genetic or ecological interactions between hatchery-origin and native-origin fish and (2) use native broodstocks as genetic repositories to potentially assist with recovery of naturally spawning populations. A major motivation for the captive-rearing work described in this report resulted from NOAA's 1998 Biological Opinion on Artificial Propagation in the Columbia River Basin. In that biological opinion (BO), NOAA concluded that non-native hatchery stocks of steelhead jeopardize the continued existence of U.S. Endangered Species Act (ESA)-listed, naturally spawning populations in the Columbia River Basin. As a consequence of that BO, NOAA recommended - as a reasonable and prudent alternative (RPA) - that federal and state agencies phase out non-native broodstocks of steelhead and replace them with native broodstocks. However, NOAA provided no guidance on how to achieve that RPA. The development of native broodstocks of hatchery steelhead can potentially pose unacceptable biological risks to naturally spawning populations, particularly those that are already listed as threatened or endangered under the ESA. The traditional method of initiating new hatchery broodstocks of anadromous salmonid fishes is by trapping adults during their upstream, spawning migration. However, removing natural-origin adults from ESA listed populations may not be biologically acceptable because such activities may further depress those populations via 'broodstock mining'. In addition, trapping adult steelhead may be logistically unfeasible in many subbasins due to high water flows in the spring, when steelhead are moving upstream to spawn, that will often 'blow out' temporary weirs. Additional risks associated with trapping adults include genetic founder effects and difficulties meeting minimum, genetic effective number of breeders without 'mining' the wild population to potential extinction. As a result, alternative methods for developing native broodstocks are highly desired. One alternative for developing native broodstocks, particularly when the collection of adults is logistically unfeasible or biologically unacceptable, is captive rearing of natural-origin juveniles to sexual maturity. In this approach, pre-smolt juveniles are collected from the stream or watershed for which a native broodstock is desired, and those juveniles are raised to sexual maturity in a hatchery. Those hatchery-reared adults then become the broodstock source for gametes and initial progeny releases. Such a captive rearing program offers many genetic advantages over traditional adult-trapping programs for developing native broodstocks: (1) Large numbers of juveniles can be collected from the wild with only minimal impacts to naturally spawning populations because juvenile (age 0+parr)-to-adult survivals are typically very small (<1%) under natural conditions. (2) The genetic base of the broodstock (i.e. genetic effective population size) can be substantially larger for juveniles than adults because juveniles can theoretically represent the offspring of all adults that spawned successfully within a stream or watershed, as opposed to trapping only a small portion of returning adults for broodstock. (3) Collecting juveniles for broodstock can substantially reduce the risk of genetically 'swamping' naturally spawning populations with hatchery-origin fish (i.e. via a 'Ryman-Laikre effect') as occurs when hatchery-released fish represent the progeny of a relatively small number of trapped adults.« less

Biodiversity and global health—hubris, humility and the unknown

NASA Astrophysics Data System (ADS)

Stephens, Carolyn

2012-03-01

In November 2011, botanists on a remote island off Papua New Guinea discovered a new species of orchid—uniquely and mysteriously night-flowering [1]. New to science, and with so much more to understand, this flower is threatened by deforestation [2]. Also in November 2011, a survey of 583 conservation scientists reported a unanimous (99.5%) view that 'it is likely a serious loss of biological diversity is underway at a global extent' and that, for scientists, 'protection of biological diversity for its cultural and spiritual values and because of its usefulness to humans were low priorities, which suggests that many scientists do not fully support the utilitarian concept of ecosystem services' [3]. In terms of management, some scientists now advocate controversial conservation strategies such as triage (prioritization of species that provide unique or necessary functions to ecosystems) [4, 5]. Meanwhile, there are many scientists who contend that there is an urgent need to improve our understanding of the importance of biodiversity for human health and well-being, arguing that only an anthropocentric view of biodiversity within a paradigm 'ecosystem service' will enable decision-makers to prioritize the theme [6-9]. A 2011 UN report argues that this need for understanding is especially urgent in fragile and vulnerable ecosystems where communities depend directly on the resources of their environment [10]. Here we have a paradox: international conservation scientists think that we cannot protect biodiversity on the basis of its cultural and spiritual value, nor its usefulness to humans. Other scientists argue that using a utilitarian ecosystem services framework is the only way to get humans to protect biodiversity. Meanwhile, communities directly dependent on biodiverse ecosystems are often those who best understand and protect biodiversity, for exactly these reasons of use and spiritual connection, but they do not hold only a utilitarian view of their environment and its diversity. These communities often define their own 'health' as integrally linked to the 'health' of the ecosystem, and they see themselves as an integral part of the ecosystem [11]. It is generally accepted that the destruction of biodiverse ecosystems internationally is not by communities directly dependent on these ecosystems, but from processes such as deforestation, mining, resource extraction and biopiracy, generated by external human demand [12-16]. Rich countries and their populations are currently particularly responsible for the resource extraction that impacts negatively on biodiversity and on the well-being of local communities [17]. However, increasingly, urban populations in every country demand resources and products from biodiverse regions, and with rising urban populations this threat is likely to increase. To illustrate, we can take one example. Amazonia is one of Earth's most important biodiverse tropical moist forest ecosystems. As the Amazonian forest reaches the Andes it becomes a contiguous and equally vital ecosystem: the Yungas or Cloud Forest [18]. These two sister forests are amongst the most biodiverse ecosystems of the world, spanning several Latin American countries (including Brazil, Argentina, Peru, Bolivia, Venezuela, Colombia and Ecuador), and over 7 million square kilometres [18, 19]. For millennia, across modern geopolitical boundaries, Amazonia/Yungas has been protected by over 1000 different indigenous peoples [20]. In turn, Amazonia/Yungas has provided health and spiritual well-being for indigenous peoples via food, medicines, home and culture [21]. Using a utilitarian view of the ecosystem, these forests also provide the world with some of its most important ecosystem services in terms of forest and food resources, current and potential new medicines, rainfall regulation and a global carbon sink [19, 22]. In terms of protection of these ecosystems, there is evidence that recognized 'indigenous territories' within Amazonia/Yungas are better protected, in terms of biodiversity and environmental damage, than other conservation units such as national or regional reserves [23, 24]. Yet deforestation, resource extraction and climate change threaten all parts of the Amazonia/Yungas [19, 25-28], and indigenous communities, amongst the most marginalized peoples in Latin America [29], are experiencing increasing threats to their territories, and their health and well-being [20]. Figures 1-3 show different aspects of the Andean Yungas and high mountain ecosystems of Argentina. The ecosystems are highly biodiverse. We are only beginning to understand the extent of their importance for human well-being, and these incredible forests are at risk from deforestation, mining and climate change. Figure 1 Figure 1. Rio Cochuna in Tucumán, Argentina, part of the vital and extensive river system of the Andean Yungas, home to amazing and underexplored biodiversity. By Carolyn Stephens. Figure 2 Figure 2. Argiope argentata—widespread and striking, this spider can eat twice her weight in insects and her venom is thought to have medicinal properties. By Carolyn Stephens. Figure 3 Figure 3. Humming birds may not seem to have a direct ecosystem service, but they, along with many insect species, are important pollinators of plants and trees which themselves may be directly important for human health. By Alfredo Gutierrez. It is notable that, recognizing their vital role in ecosystem understanding protection, indigenous peoples and local communities now play an important part in global policy processes, including the United Nations Convention on Biological Diversity (CBD) and the UN Framework Convention on Climate Change (UNFCCC) [30]. In 2011, the IUCN met with indigenous representatives and conservation organizations to discuss conservation priorities in the context of indigenous rights. IUCN agreed to review the implementation of resolutions related to indigenous peoples taken at the 4th World Conservation Congress (WCC4) in 2008, and to advance their implementation. These resolutions, along with the Durban Action Plan and the Programme of Work on Protected Areas of the United Nations Convention on Biological Diversity (CBD), are often termed as the 'new conservation paradigm' [31]. Scientists, UN agencies, and indigenous and local communities agree that we have reached a critical time for biodiversity globally. But who will decide on the policies for protection of biodiversity? Triage may be on the agenda of pessimistic conservation scientists, but indigenous and local communities would rarely have such hubris as to assume that they have the wisdom to make triage decisions, and nor would many communities have the arrogance to think they have the right to intervene in this way in their complex ecosystems. While debates continue and biodiversity declines annually, there is a group of actors who will be crucial in decisions on our planet's future, including biodiversity and climate change. The world's population is now predominantly urban [32]. It is urban citizens who are driving the exploitation of the world's ecosystems and the model of unsustainable over-consumption [33]. It is highly likely that it is urban populations who will decide the fate of biodiversity and climate change, through their decisions about resource use and consumption [34, 35]. We demand a great deal of urban populations when we ask them to lead a sustainable future. The majority of urban citizens are trained, as are most scientists, to hold a utilitarian view of the environment. Perhaps this is the great hubris of recent human history—the assumptions of the anthropocentric view of the global ecosystem: seeing our planet only for its services or its threats, and viewing ourselves as somehow external to the integrity of the ecosystem. And our most profound arrogance is in the assumption that we understand the implications of our destruction of biodiversity for the well-being of future generations. There is much to be learnt from the indigenous and local communities who depend directly on, value spiritually, and fight for, their biodiverse ecosystems. And perhaps the most difficult thing to learn is the humility that these communities have—they do not assume that they know enough about the ecosystem to be able to decide which species the planet needs and which it does not. They do not hold a model that sees human beings as separate from their global ecosystem in all its complex biological and cultural diversity. They do not see themselves as owners of the planet, but as guardians of it for the future. 2012 will see a plethora of UN and government meetings devoted to the Rio +20 summit and its theme of a green economy in the context of sustainable development and poverty eradication. Biodiversity and climate change should be key concerns of this meeting. But it will not be global summits that protect biodiversity or reduce the emissions that produce climate change—and it will not be scientists arguing for and against the utilitarian concept of ecosystem services. The real decision-makers will be every human on the planet and their resource needs and their choices. We have some evidence of what the global population 'needs', in terms of food, water and shelter [36], but we do not know for sure what they will 'choose'. More worryingly, even if the global population chooses to change their view of the planet and their place in it, and to reduce resource consumption to sustainable levels, we do not know if we will be in time. ERL focus issue on biodiversity, human health and well-being ERL is contributing to Rio + 20 through a special issue devoted to the issues of biodiversity, human health and well-being. We particularly welcome papers from scientists and community groups working on biodiversity from the perspective of a broad understanding of health and well-being, including spiritual, cultural and intergenerational aspects; urban groups working on biodiversity and well-being; and the links of biodiversity to the green economy in the context of sustainable development and poverty alleviation. References [1] Schuiteman A et al 2011 Nocturne for an unknown pollinator: first description of a night-flowering orchid (Bulbophyllum nocturnum) Bot. J. Linean Soc. 167 344-50 [2] Kinver M and Gill V 2011 Botanists discover 'remarkable' night-flowering orchid BBC News Science and Environment (www.bbc.co.uk/news/science-environment-15818662) [3] Rudd M A 2011 Scientists' opinions on the global status and management of biological diversity Conserv. Biol. 25 1165-75 [4] Bottrill M C et al 2008 Is conservation triage just smart decision making? Trends Ecol. Evol. 23 649-54 [5] Parr M J et al 2009 Why we should aim for zero extinction Trends Ecol. Evol. 24 181 Bottrill M C et al 2009 Finite conservation funds mean triage is unavoidable Trends Ecol. Evol. 24 183-4 [6] Pushpangadan P and Behl H M 2005 Environment & Biodiversity: Agenda for Future (Lucknow: International Society of Environmental Botanists) (http://isebindia.com/icpep-3/icpep3-s-2.html) [7] Alves R and Rosa I 2007 Biodiversity, traditional medicine and public health: where do they meet? J. Ethnobiol. Ethnomed. 3 14 [8] Center for Biodiversity and Conservation 1997 Biodiversity and Human Health: A Guide for Policymakers (New York: American Museum of Natural History) [9] Chivian E 1997 Global environmental degradation and biodiversity loss: implications for human health Biodiversity and Human Health ed F Grifo and J Rosenthal (Washington, DC: Island) pp 7-38 [10] UNEP-WCMC 2011 Health and Well Being of Communities Directly Dependent on Ecosystem Goods and Services: An Indicator for the Convention on Biological Diversity (Cambridge: UNEP-World Conservation Monitoring Centre) [11] Nettleton C, Stephens C and Bristow F 2007 Utz Wachil: a study of indigenous perceptions of health and environment in five countries Ecohealth 4 461-772 [12] Jones G P et al 2004 Coral decline threatens fish biodiversity in marine reserves Proc. Natl Acad. Sci. 101 8251-3 [13] Merson J 2000 Bio-prospecting or bio-piracy: intellectual property rights and biodiversity in a colonial and postcolonial context Osiris 15 282-96 [14] Soejarto D D 1996 Biodiversity prospecting and benefit-sharing: perspectives from the field J. Ethnopharmacol. 51 1-15 [15] Foley J A et al 2007 Amazonia revealed: forest degradation and loss of ecosystem goods and services in the Amazon Basin Front. Ecol. Environ. 5 25-32 [16] King S R, Carlson T J and Moran K 1996 Biological diversity, indigenous knowledge, drug discovery and intellectual property rights: creating reciprocity and maintaining relationships J. Ethnopharmacol. 51 45-57 [17] Witzig R and Ascencios M 1999 The road to indigenous extinction: case study of resource exportation, disease importation, and human rights violations against the Urarina in the Peruvian Amazon Health Hum. Rights 4 60-81 [18] Fundacion Proyungas 2007 Bitácora de las Yungas: Bosques Nublados (Tucuman: Fundacion de las Yungas) [19] US Government 2003 Conserving Biodiversity in the Amazon Basin: Context and Opportunities for USAID (Washington, DC: USAID) [20] Montenegro R A and Stephens C 2006 Indigenous health in Latin America and the Caribbean Lancet 367 1859-69 [21] Stephens C, Nettleton C and Bristow F (ed) 2003 Utz' Wach'il: Health and Well-Being Among Indigenous Peoples (London: Health Unlimited and the London School of Hygiene and Tropical Medicine) (http://www.lshtm.ac.uk/php/sehr/indigenous/docs/utzpamphlet.pdf) [22] Brown A et al 2007 Finca San Andres—Un Espacio de Cambios Ambientales y Sociales en el Alto Bermejo (Ediciones del Subtropico: Yerba Buena) [23] Ramos A and Junqueira R 2010 The contribution of indigenous people to forest conservation and recovery Everything is Connected: Climate and Biodiversity in a Fragile World ed C Foley (London: DEFRA) (http://sd.defra.gov.uk/2010/11/everything-is-connected-climate-and-biodiversity-in-a-fragile-world/) [24] Dunning E, Osti M and Pavese H 2010 The role of protected areas in mitigating climate change and conserving biodiversity Everything is Connected: Climate and Biodiversity in a Fragile World ed C Foley (London: DEFRA) pp 7-10 (http://sd.defra.gov.uk/2010/11/everything-is-connected-climate-and-biodiversity-in-a-fragile-world/) [25] Kunst C R, Bravo S and Panagatti J L (ed) 2003 Fuego en los Ecosistemas Argentinos (Santiago del Estero: Instituto Nacional de Tecnología Agropecuaria) [26] Miranda C P 2003 Tucumán y Los Recursos Naturales. Biodiversidad Los Recursos Silvestres, Los Ambientes Naturales y Las Areas Protegidas (Tucumán: Gobierno de La Provincia de Tucumán) [27] Redford K H, Naughton L and Ráez-Luna E F 2000 Forest wildlife and its exploitation by humans The Conservation Atlas of Tropical Forests: The Americas ed C S Harcourt and J A Sayer (New York: Simon and Schuster/IUCN) [28] Kappelle M and Brown A (ed) 2001 Bosques Nublados del Neotrópico (San Jose: Editorial INBio) [29] Hall G and Patrinos H A 2005 Indigenous Peoples, Poverty and Human Development in Latin America: 1994-2004 (Washington, DC: The World Bank) [30] Macchi M 2008 Indigenous and Traditional Peoples and Climate Change (Geneva: IUCN) [31] IUCN 2011 IUCN to review and advance implementation of the 'new conservation paradigm' focusing on rights of indigenous peoples CEESP News, 2 May 2011 (available from: www.iucn.org/about/union/commissions/ceesp/ceesp news/?7399/IUCN-to-review-and-advance-implementation-of-the-new-conservation-paradigm, cited 29 November 2011) [32] UN Habitat 2010 State of the World's Cities 2010/2011: Bridging the Urban Divide (Nairobi: UN Human Settlements Programme) (first published by Earthscan 2008) [33] Rees W 1996 Ecological footprints of the future. Overview People Planet 5 (2) 6-9 [34] Stephens C 2011 Revisting urban health and social inequalities: the devil is in the detail and the solution is in all of us Environ. Urban. 23 29-40 [35] Anderson J M 2005 Blueprint for a greener city: growth need not cost the earth Water Sci. Technol. 52 61-7 [36] United Nations Population Division 2008 World Urbanization Prospects: The 2007 Revision Population Database (New York: United Nations Population Division)

Positron Emission Tomography for the Assessment of Myocardial Viability

PubMed Central

2010-01-01

Executive Summary In July 2009, the Medical Advisory Secretariat (MAS) began work on Non-Invasive Cardiac Imaging Technologies for the Assessment of Myocardial Viability, an evidence-based review of the literature surrounding different cardiac imaging modalities to ensure that appropriate technologies are accessed by patients undergoing viability assessment. This project came about when the Health Services Branch at the Ministry of Health and Long-Term Care asked MAS to provide an evidentiary platform on effectiveness and cost-effectiveness of non-invasive cardiac imaging modalities. After an initial review of the strategy and consultation with experts, MAS identified five key non-invasive cardiac imaging technologies that can be used for the assessment of myocardial viability: positron emission tomography, cardiac magnetic resonance imaging, dobutamine echocardiography, and dobutamine echocardiography with contrast, and single photon emission computed tomography. A 2005 review conducted by MAS determined that positron emission tomography was more sensitivity than dobutamine echocardiography and single photon emission tomography and dominated the other imaging modalities from a cost-effective standpoint. However, there was inadequate evidence to compare positron emission tomography and cardiac magnetic resonance imaging. Thus, this report focuses on this comparison only. For both technologies, an economic analysis was also completed. The Non-Invasive Cardiac Imaging Technologies for the Assessment of Myocardial Viability is made up of the following reports, which can be publicly accessed at the MAS website at: www.health.gov.on.ca/mas or at www.health.gov.on.ca/english/providers/program/mas/mas_about.html Positron Emission Tomography for the Assessment of Myocardial Viability: An Evidence-Based Analysis Magnetic Resonance Imaging for the Assessment of Myocardial Viability: An Evidence-Based Analysis Objective The objective of this analysis is to assess the effectiveness and safety of positron emission tomography (PET) imaging using F-18-fluorodeoxyglucose (FDG) for the assessment of myocardial viability. To evaluate the effectiveness of FDG PET viability imaging, the following outcomes are examined: the diagnostic accuracy of FDG PET for predicting functional recovery; the impact of PET viability imaging on prognosis (mortality and other patient outcomes); and the contribution of PET viability imaging to treatment decision making and subsequent patient outcomes. Clinical Need: Condition and Target Population Left Ventricular Systolic Dysfunction and Heart Failure Heart failure is a complex syndrome characterized by the heart’s inability to maintain adequate blood circulation through the body leading to multiorgan abnormalities and, eventually, death. Patients with heart failure experience poor functional capacity, decreased quality of life, and increased risk of morbidity and mortality. In 2005, more than 71,000 Canadians died from cardiovascular disease, of which, 54% were due to ischemic heart disease. Left ventricular (LV) systolic dysfunction due to coronary artery disease (CAD)1 is the primary cause of heart failure accounting for more than 70% of cases. The prevalence of heart failure was estimated at one percent of the Canadian population in 1989. Since then, the increase in the older population has undoubtedly resulted in a substantial increase in cases. Heart failure is associated with a poor prognosis: one-year mortality rates were 32.9% and 31.1% for men and women, respectively in Ontario between 1996 and 1997. Treatment Options In general, there are three options for the treatment of heart failure: medical treatment, heart transplantation, and revascularization for those with CAD as the underlying cause. Concerning medical treatment, despite recent advances, mortality remains high among treated patients, while, heart transplantation is affected by the limited availability of donor hearts and consequently has long waiting lists. The third option, revascularization, is used to restore the flow of blood to the heart via coronary artery bypass grafting (CABG) or through minimally invasive percutaneous coronary interventions (balloon angioplasty and stenting). Both methods, however, are associated with important perioperative risks including mortality, so it is essential to properly select patients for this procedure. Myocardial Viability Left ventricular dysfunction may be permanent if a myocardial scar is formed, or it may be reversible after revascularization. Reversible LV dysfunction occurs when the myocardium is viable but dysfunctional (reduced contractility). Since only patients with dysfunctional but viable myocardium benefit from revascularization, the identification and quantification of the extent of myocardial viability is an important part of the work-up of patients with heart failure when determining the most appropriate treatment path. Various non-invasive cardiac imaging modalities can be used to assess patients in whom determination of viability is an important clinical issue, specifically: dobutamine echocardiography (echo), stress echo with contrast, SPECT using either technetium or thallium, cardiac magnetic resonance imaging (cardiac MRI), and positron emission tomography (PET). Dobutamine Echocardiography Stress echocardiography can be used to detect viable myocardium. During the infusion of low dose dobutamine (5 – 10 μg/kg/min), an improvement of contractility in hypokinetic and akentic segments is indicative of the presence of viable myocardium. Alternatively, a low-high dose dobutamine protocol can be used in which a biphasic response characterized by improved contractile function during the low-dose infusion followed by a deterioration in contractility due to stress induced ischemia during the high dose dobutamine infusion (dobutamine dose up to 40 ug/kg/min) represents viable tissue. Newer techniques including echocardiography using contrast agents, harmonic imaging, and power doppler imaging may help to improve the diagnostic accuracy of echocardiographic assessment of myocardial viability. Stress Echocardiography with Contrast Intravenous contrast agents, which are high molecular weight inert gas microbubbles that act like red blood cells in the vascular space, can be used during echocardiography to assess myocardial viability. These agents allow for the assessment of myocardial blood flow (perfusion) and contractile function (as described above), as well as the simultaneous assessment of perfusion to make it possible to distinguish between stunned and hibernating myocardium. SPECT SPECT can be performed using thallium-201 (Tl-201), a potassium analogue, or technetium-99 m labelled tracers. When Tl-201 is injected intravenously into a patient, it is taken up by the myocardial cells through regional perfusion, and Tl-201 is retained in the cell due to sodium/potassium ATPase pumps in the myocyte membrane. The stress-redistribution-reinjection protocol involves three sets of images. The first two image sets (taken immediately after stress and then three to four hours after stress) identify perfusion defects that may represent scar tissue or viable tissue that is severely hypoperfused. The third set of images is taken a few minutes after the re-injection of Tl-201 and after the second set of images is completed. These re-injection images identify viable tissue if the defects exhibit significant fill-in (> 10% increase in tracer uptake) on the re-injection images. The other common Tl-201 viability imaging protocol, rest-redistribution, involves SPECT imaging performed at rest five minutes after Tl-201 is injected and again three to four hours later. Viable tissue is identified if the delayed images exhibit significant fill-in of defects identified in the initial scans (> 10% increase in uptake) or if defects are fixed but the tracer activity is greater than 50%. There are two technetium-99 m tracers: sestamibi (MIBI) and tetrofosmin. The uptake and retention of these tracers is dependent on regional perfusion and the integrity of cellular membranes. Viability is assessed using one set of images at rest and is defined by segments with tracer activity greater than 50%. Cardiac Magnetic Resonance Imaging Cardiac magnetic resonance imaging (cardiac MRI) is a non-invasive, x-ray free technique that uses a powerful magnetic field, radio frequency pulses, and a computer to produce detailed images of the structure and function of the heart. Two types of cardiac MRI are used to assess myocardial viability: dobutamine stress magnetic resonance imaging (DSMR) and delayed contrast-enhanced cardiac MRI (DE-MRI). DE-MRI, the most commonly used technique in Ontario, uses gadolinium-based contrast agents to define the transmural extent of scar, which can be visualized based on the intensity of the image. Hyper-enhanced regions correspond to irreversibly damaged myocardium. As the extent of hyper-enhancement increases, the amount of scar increases, so there is a lower the likelihood of functional recovery. Cardiac Positron Emission Tomography Positron emission tomography (PET) is a nuclear medicine technique used to image tissues based on the distinct ways in which normal and abnormal tissues metabolize positron-emitting radionuclides. Radionuclides are radioactive analogs of common physiological substrates such as sugars, amino acids, and free fatty acids that are used by the body. The only licensed radionuclide used in PET imaging for viability assessment is F-18 fluorodeoxyglucose (FDG). During a PET scan, the radionuclides are injected into the body and as they decay, they emit positively charged particles (positrons) that travel several millimetres into tissue and collide with orbiting electrons. This collision results in annihilation where the combined mass of the positron and electron is converted into energy in the form of two 511 keV gamma rays, which are then emitted in opposite directions (180 degrees) and captured by an external array of detector elements in the PET gantry. Computer software is then used to convert the radiation emission into images. The system is set up so that it only detects coincident gamma rays that arrive at the detectors within a predefined temporal window, while single photons arriving without a pair or outside the temporal window do not active the detector. This allows for increased spatial and contrast resolution. Evidence-Based Analysis Research Questions What is the diagnostic accuracy of PET for detecting myocardial viability? What is the prognostic value of PET viability imaging (mortality and other clinical outcomes)? What is the contribution of PET viability imaging to treatment decision making? What is the safety of PET viability imaging? Literature Search A literature search was performed on July 17, 2009 using OVID MEDLINE, MEDLINE In-Process and Other Non-Indexed Citations, EMBASE, the Cochrane Library, and the International Agency for Health Technology Assessment (INAHTA) for studies published from January 1, 2004 to July 16, 2009. Abstracts were reviewed by a single reviewer and, for those studies meeting the eligibility criteria, full-text articles were obtained. In addition, published systematic reviews and health technology assessments were reviewed for relevant studies published before 2004. Reference lists of included studies were also examined for any additional relevant studies not already identified. The quality of the body of evidence was assessed as high, moderate, low or very low according to GRADE methodology. Inclusion Criteria Criteria applying to diagnostic accuracy studies, prognosis studies, and physician decision-making studies: English language full-reports Health technology assessments, systematic reviews, meta-analyses, randomized controlled trials (RCTs), and observational studies Patients with chronic, known CAD PET imaging using FDG for the purpose of detecting viable myocardium Criteria applying to diagnostic accuracy studies: Assessment of functional recovery ≥3 months after revascularization Raw data available to calculate sensitivity and specificity Gold standard: prediction of global or regional functional recovery Criteria applying to prognosis studies: Mortality studies that compare revascularized patients with non-revascularized patients and patients with viable and non-viable myocardium Exclusion Criteria Criteria applying to diagnostic accuracy studies, prognosis studies, and physician decision-making studies: PET perfusion imaging < 20 patients < 18 years of age Patients with non-ischemic heart disease Animal or phantom studies Studies focusing on the technical aspects of PET Studies conducted exclusively in patients with acute myocardial infarction (MI) Duplicate publications Criteria applying to diagnostic accuracy studies Gold standard other than functional recovery (e.g., PET or cardiac MRI) Assessment of functional recovery occurs before patients are revascularized Outcomes of Interest Diagnostic accuracy studies Sensitivity and specificity Positive and negative predictive values (PPV and NPV) Positive and negative likelihood ratios Diagnostic accuracy Adverse events Prognosis studies Mortality rate Functional status Exercise capacity Quality of Life Influence on PET viability imaging on physician decision making Statistical Methods Pooled estimates of sensitivity and specificity were calculated using a bivariate, binomial generalized linear mixed model. Statistical significance was defined by P values less than 0.05, where “false discovery rate” adjustments were made for multiple hypothesis testing. Using the bivariate model parameters, summary receiver operating characteristic (sROC) curves were produced. The area under the sROC curve was estimated by numerical integration with a cubic spline (default option). Finally, pooled estimates of mortality rates were calculated using weighted means. Quality of Evidence The quality of evidence assigned to individual diagnostic studies was determined using the QUADAS tool, a list of 14 questions that address internal and external validity, bias, and generalizibility of diagnostic accuracy studies. Each question is scored as “yes”, “no”, or “unclear”. The quality of the body of evidence was then assessed as high, moderate, low, or very low according to the GRADE Working Group criteria. The following definitions of quality were used in grading the quality of the evidence: High Further research is very unlikely to change confidence in the estimate of effect. Moderate Further research is likely to have an important impact on confidence in the estimate of effect and may change the estimate. Low Further research is very likely to have an important impact on confidence in the estimate of effect and is likely to change the estimate. Very Low Any estimate of effect is very uncertain Summary of Findings A total of 40 studies met the inclusion criteria and were included in this review: one health technology assessment, two systematic reviews, 22 observational diagnostic accuracy studies, and 16 prognosis studies. The available PET viability imaging literature addresses two questions: 1) what is the diagnostic accuracy of PET imaging for the assessment; and 2) what is the prognostic value of PET viability imaging. The diagnostic accuracy studies use regional or global functional recovery as the reference standard to determine the sensitivity and specificity of the technology. While regional functional recovery was most commonly used in the studies, global functional recovery is more important clinically. Due to differences in reporting and thresholds, however, it was not possible to pool global functional recovery. Functional recovery, however, is a surrogate reference standard for viability and consequently, the diagnostic accuracy results may underestimate the specificity of PET viability imaging. For example, regional functional recovery may take up to a year after revascularization depending on whether it is stunned or hibernating tissue, while many of the studies looked at regional functional recovery 3 to 6 months after revascularization. In addition, viable tissue may not recover function after revascularization due to graft patency or re-stenosis. Both issues may lead to false positives and underestimate specificity. Given these limitations, the prognostic value of PET viability imaging provides the most direct and clinically useful information. This body of literature provides evidence on the comparative effectiveness of revascularization and medical therapy in patients with viable myocardium and patients without viable myocardium. In addition, the literature compares the impact of PET-guided treatment decision making with SPECT-guided or standard care treatment decision making on survival and cardiac events (including cardiac mortality, MI, hospital stays, unintended revascularization, etc). The main findings from the diagnostic accuracy and prognosis evidence are: Based on the available very low quality evidence, PET is a useful imaging modality for the detection of viable myocardium. The pooled estimates of sensitivity and specificity for the prediction of regional functional recovery as a surrogate for viable myocardium are 91.5% (95% CI, 88.2% – 94.9%) and 67.8% (95% CI, 55.8% – 79.7%), respectively. Based the available very low quality of evidence, an indirect comparison of pooled estimates of sensitivity and specificity showed no statistically significant difference in the diagnostic accuracy of PET viability imaging for regional functional recovery using perfusion/metabolism mismatch with FDG PET plus either a PET or SPECT perfusion tracer compared with metabolism imaging with FDG PET alone. FDG PET + PET perfusion metabolism mismatch: sensitivity, 89.9% (83.5% – 96.4%); specificity, 78.3% (66.3% – 90.2%); FDG PET + SPECT perfusion metabolism mismatch: sensitivity, 87.2% (78.0% – 96.4%); specificity, 67.1% (48.3% – 85.9%); FDG PET metabolism: sensitivity, 94.5% (91.0% – 98.0%); specificity, 66.8% (53.2% – 80.3%). Given these findings, further higher quality studies are required to determine the comparative effectiveness and clinical utility of metabolism and perfusion/metabolism mismatch viability imaging with PET. Based on very low quality of evidence, patients with viable myocardium who are revascularized have a lower mortality rate than those who are treated with medical therapy. Given the quality of evidence, however, this estimate of effect is uncertain so further higher quality studies in this area should be undertaken to determine the presence and magnitude of the effect. While revascularization may reduce mortality in patients with viable myocardium, current moderate quality RCT evidence suggests that PET-guided treatment decisions do not result in statistically significant reductions in mortality compared with treatment decisions based on SPECT or standard care protocols. The PARR II trial by Beanlands et al. found a significant reduction in cardiac events (a composite outcome that includes cardiac deaths, MI, or hospital stay for cardiac cause) between the adherence to PET recommendations subgroup and the standard care group (hazard ratio, .62; 95% confidence intervals, 0.42 – 0.93; P = .019); however, this post-hoc sub-group analysis is hypothesis generating and higher quality studies are required to substantiate these findings. The use of FDG PET plus SPECT to determine perfusion/metabolism mismatch to assess myocardial viability increases the radiation exposure compared with FDG PET imaging alone or FDG PET combined with PET perfusion imaging (total-body effective dose: FDG PET, 7 mSv; FDG PET plus PET perfusion tracer, 7.6 – 7.7 mSV; FDG PET plus SPECT perfusion tracer, 16 – 25 mSv). While the precise risk attributed to this increased exposure is unknown, there is increasing concern regarding lifetime multiple exposures to radiation-based imaging modalities, although the incremental lifetime risk for patients who are older or have a poor prognosis may not be as great as for healthy individuals. PMID:23074393

Main Parameters of Soil Quality and it's Management Under Changing Climate

NASA Astrophysics Data System (ADS)

László Phd, M., ,, Dr.

2009-04-01

Reviewing Paper Introduction: Malcolm summarised the topic of soil quality and it's management in a well synthetized form in 2000. So, the soils are fundamental to the well-being and productivity of agricultural and natural ecosystems. Soil quality is a concept being developed to characterize the usefulness and health of soils. Soil quality includes soil fertility, potential productivity, contaminant levels and their effects, resource sustainability and environmental quality. A general definition of soil quality is the degree of fitness of a soil for a specific use. The existence of multiple definitions suggests that the soil quality concept continues to evolve (Kádár, 1992; Várallyay, 1992, 1994, 2005; Németh, 1996; Malcolm, 2000; Márton, 2005; Márton et al. 2007). Recent attention has focused on the sustainability of human uses of soil, based on concerns that soil quality may be declining (Boehn and Anderson, 1997). We use sustainable to mean that a use or management of soil will sustain human well-being over time. Lal (1995) described the land resources of the world (of which soil is one component) as "finite, fragile, and nonrenewable," and reported that only about 22% (3.26 billion ha) of the total land area on the globe is suitable for cultivation and at present, only about 3% (450 million ha) has a high agricultural production capacity. Because soil is in large but finite supply, and some soil components cannot be renewed within a human time frame, the condition of soils in agriculture and the environment is an issue of global concern (Howard, 1993; FAO, 1997). Concerns include soil losses from erosion, maintaining agricultural productivity and system sustainability, protecting natural areas, and adverse effects of soil contamination on human health (Haberern, 1992; Howard, 1993; Sims et al., 1997). Parr et al. (1992) state, "...soil degradation is the single most destructive force diminishing the world's soil resource base." Soil quality guidelines are intended to protect the ability of ecosystems to function properly (Kádár, 1992; Várallyay, 1992, 1994, 2005; Cook and Hendershot, 1996; Németh, 1996; Malcolm, 2000; Márton, 2005; Márton et al. 2007). The Hungarian Ministry of Environment and Water (HMEW, 2004) suggests that the Hungarian Regions should adopt a national policy "...that seeks to conserve and enhance soil quality...". Useful evaluation of soil quality requires agreement about why soil quality is important, how it is defined, how it should be measured, and how to respond to measurements with management, restoration, or conservation practices. Because determining soil quality requires one or more value judgments and because we have much to learn about soil, these issues are not easily addressed (Várallyay, 1992, 1994, 2005; Cook and Hendershot, 1996; Németh, 1996; Malcolm, 2000). Definitions of soil quality have been based both on human uses of soil and on the functions of soil within natural and agricultural ecosystems. For purposes of this work, we are showing soil quality within the context of managed agricultural ecosystems. To many in agriculture and agricultural research, productivity is analogous to soil quality. Maintaining soil quality is also a human health concern because air, groundwater and surface water consumed by humans can be adversely affected by mismanaged and contaminated soils, and because humans may be exposed to contaminated soils in residential areas (Kádár, 1992; Várallyay, 2005; Cook and Hendershot, 1996; Németh, 1996; Malcolm, 2000; Márton et al. 2007). Contamination may include heavy metals, toxic elements, excess nutrients, volatile and nonvolatile organics, explosives, radioactive isotopes and inhalable fibers (Sheppard et al., 1992; Cook and Hendershot, 1996). Soil quality is not determined by any single conserving or degrading process or property, and soil has both dynamic and relatively static properties that also vary spatially (Carter et al., 1997). Gregorich et al. (1994) state that "soil quality is a composite measure of both a soil's ability to function and how well it functions, relative to a specific use." Increasingly, contemporary discussion of soil quality includes the environmental cost of production and the potential for reclamation of degraded soils (Várallyay, 2005). Reasons for assessing soil quality in an agricultural or managed system may be somewhat different than reasons for assessing soil quality in a natural ecosystem. In an agricultural context, soil quality may be managed, to maximize production without adverse environmental effect, while in a natural ecosystem, soil quality may be observed, as a baseline value or set of values against which future changes in the system may be compared (Várallyay, 1994; Cook and Hendershot, 1996; Németh, 1996; Malcolm, 2000; Márton et al. 2007). Soil quality has historically been equated with agricultural productivity, and thus is not a new idea. Soil conservation practices to maintain soil productivity are as old as agriculture itself, with documentation dating to the Roman Empire (Jenny, 1961). The Storie Index (Storie, 1932) and USDA Land Capability Classification (Klingebiel and Montgomery, 1973) were developed to separate soils into different quality classes. Soil quality is implied in many decisions farmers make about land purchases and management, and in the economic value rural assessors place on agricultural land for purposes of taxation. Beginning in the 1930s, soil productivity ratings were developed in the United States and elsewhere to help farmers select crops and management practices that would maximize production and minimize erosion or other adverse environmental effects (Huddleston, 1984). These rating systems are important predecessors of recent attempts to quantitatively assess soil quality. In the 1970s, attempts were made to identify and protect soils of the highest productive capacity by defining "prime agricultural lands" (Miller, 1979). An idea related to soil quality is "carrying capacity". Carrying capacity is the number of individuals that can be supported in a given area (Budd, 1992). Soils with high productivity have high carrying capacity, and are considered to be high quality. Sustainability implies that a system does not exceed its carrying capacity over time. Recent attempts to define soil quality and develop indices to measure it have many of the properties of the earlier soil productivity ratings (Doran and Jones, 1996; Snakin et al., 1996; Seybold et al., 1997). Cox (1995) calls for national goals for soil quality that "... recognize the inherent links between soil, water and air quality." Haberern (1992) suggests that the decade of the 1990s is the time to study the soil as we have recognized and studied air quality and water quality in the preceding two decades. Air and water quality standards are generally based on maximum allowable concentrations of materials hazardous to human health. They are specified and enforced by regulators according to public uses of these resources. The result is that changes in air and water quality are now monitored to protect human health. With few exceptions, soil quality standards have not been set, nor have regulations been created regarding maintenance of soil quality (Várallyay, 2005; Cook and Hendershot, 1996; Malcolm, 2000; Márton et al. 2007). To the extent that soil has been the disposal site of hazardous wastes, as well as a pathway by which contamination or other applied chemicals may present a human health risk, sporadic 40 regulations of soil quality (in terms of contamination) does exist in the 27 European Union (EU) countries for not just new ones but an estimated 30 000 existing chemicals, today. These regulations are in the form of laws regulating hazardous waste, toxic substances, and pesticides. However, these standards are often contradictory, inconsistent with each other and with current methods of assessing risk. For example, in the United States, federal regulations supporting CERCLA (40 CFR) is a list of "hazardous substances" and the levels in various media (e.g., soil, water) to which the Environmental Protection Agency (EPA) must respond with a cleanup effort. However, EPA has fielded considerable controversy about contaminant levels and chemical forms that legitimately constitute a human health risk. Target cleanup levels have also been subject to debate and legislation. Soil quality assessment requires definition of a "clean" soil (Sims et al., 1997). From this point of view, good quality soil has been defined as posing "...no harm to any normal use by humans, plants or animals; not adversely affecting natural cycles or functions; and not contaminating other components of the environment" (Moen, 1988). The parallel to air and water quality is easy to draw on a conceptual level, but designation of soil quality standards is significantly complicated by soil variability and heterogeneity (Smith et al., 1993). Among the authors (Merker, 1956; Odell et al. 1984; Johnston et al., 1986; Reganold et al., 1990; Granatstein and Bezdicek, 1992; Kádár, 1992; Beke et al., 1994; Jenkinson et al., 1994; Schjenning et al., 1994; Murata et al., 1995; Biederbeck et al., 1996; Lindert et al., 1996; Romig et al., 1995; Warkentin, 1995; Carter et al., 1997; Gerzabeck et al., 1997; Seybold et al., 1997; Malcolm, 2000; Várallyay, 2005) and organizations defining soil quality are Larson and Pierce (1991), Karlen et al. (1997). The next section reviews some of the definitions and soil characteristics used to define soil quality. The reader should understand that the definition of soil quality and selection of soil characteristics needed to quantify soil quality are continuing to evolve. For example, Bouma (1989) recognized that an essential problem with definitions that produce carefully limited suitability classes is that empirical decisions must be made to separate the classes along what is essentially a continuum. That is, if soil organic matter is part of a soil quality definition, where on the continuum of soil organic matter content does one draw the line between a high quality and low quality soil? Does high organic matter content always indicate high soil quality? These are non-trivial questions under discussion by the soil science community. Carter et al. (1997) suggest a framework for evaluating soil quality that includes: 1. describing each soil function on which quality is to be based, 2. selecting soil characteristics or properties that influence the capacity of the soil to provide each function, 3. choosing indicators of characteristics that can be measured, and 4. using methods that provide accurate measurement of those indicators. The following soil functions appear frequently in the soil science literature: 1. soil maintains biological activity/productivity (Karlen et al., 1997), serves as medium for plant/crop growth (Arshad and Coen, 1992), supports plant productivity/yield (Arshad and Coen, 1992), supports human/animal health (Karlen et al., 1997); 2. partitions and regulates water/ solute flow through environment (Larson and Pierce, 1991; Arshad and Coen, 1992); 3. serves as an environmental buffer/filter (Larson and Pierce, 1991), maintains environmental quality (Arshad and Ccen, 1992); 4. cycles nutrients, water, energy and other elements through the biosphere (Anderson and Gregorich, 1984). Clearly, these functions are interrelated. Later in this chapter, discussion focuses on the first and third functions (productivity and environmental buffering) as encompassing those aspects of soil quality most debated in the literature. Larson and Pierce (1991) defined soil quality as "the capacity of a soil to function within the ecosystem boundaries and interact positively with the environment external to that ecosystem." Three soil functions are considered essential: provide a medium for plant growth, regulate and partition waterllow through the environment, and serve as an effective environmental filter. Arshad and Coen (1992) define soil quality as "the sustaining capability of a soil to accept, store and recycle water, minerals and energy for production of crops at optimum levels while preserving a healthy environment." They discuss terrain, climate and hydrology as site factors that contribute to soil quality and suggest that socioeconomic factors such as land use, operator and management should be included in a soil quality analysis. This approach is consistent with the FAO approach to land quality analysis (FAO, 1997). Karlen et al. (1992) define soil quality as "the ability of the soil to serve as a natural medium for the growth of plants that sustain human and animal life." Their definition is based on the role of soil quality in the long-term productivity of soil and maintenance of environmental quality. Doran and Parkin (1994) defined soil quality as "the capacity of a soil to function within ecosystem boundaries to sustain biological productivity, maintain environmental quality, and promote plant and animal health." Gregorich et al. (1994) define soil quality as "a composite measure of both a soil's ability to function and how well it functions relative to a specific use" or "the degree of fitness of a soil for a specific use." The Soil Science Society of America Ad Hoc Committee on Soil Health proposed that soil quality is "the capacity of a specific kind of soil to function, within natural or managed ecosystem boundaries, to sustain plant and animal productivity, maintain or enhance water and air quality, and support human health and habitation" (Karlen et al., 1997). This definition requires that five functions must be evaluated to describe soil quality: 1. sustaining biological activity, diversity, and productivity; 2. regulating and partitioning water and solute flow; 3. filtering, buffering, degrading, immobilizing and detoxifying organic and inorganic materials, including industrial and municipal byproducts and atmospheric deposition; 4. storing and cycling nutrients and other elements within the earth's biosphere; and 5. providing support of socioeconomic structures and protection for archeological treasures associated with human habitation. No soil is likely to successfully provide all of these functions, some of which occur in natural ecosystems and some of which are the result of human modification. We can summarize by saying that soil quality depends on the extent to which soil functions to benefit humans. Thus, for food production or mediation of contamination, soil quality means the extent to which a soil fulfills the role we have defined for it. Within agriculture, high quality equates to maintenance of high productivity without significant soil or environmental degradation. The Glossary of Soil Science terms produced by the Soil Science Society of America (1996) states that soil quality is an inherent attribute of a soil that is inferred from soil characteristics or indirect observations. To proceed from a dictionary definition to a measure of soil quality, a minimum dataset (MDS) of soil characteristics that represents soil quality must be selected and quantified (Papendick et al., 1995). The MDS may include biological, chemical or physical soil characteristics [Organic matter (OM), Aggregation (A), Bulk density (BD), Depth to hardpan (DH), Electrical conductivity (EC), Fertility (F), Respiration (R), pH, Soil test (ST), Yield (Y), Infiltration (I), Mineralizable nitrogen potential (MNP), Water holding capacity (WHC)]. For agriculture, the measurement of properties should lead to a relatively simple and accurate way to rank soils based on potential plant production without soil degradation. Unfortunately, commonly identified soil quality parameters may not correlate well with yield (Reganold, 1988). In the next section, we consider these four points concerning the selection and quantification of soil characteristics: 1. soil characteristics may be desirable or undesirable, 2. soil renewability involves judgment of the extent to which soil characteristics can be controlled or managed, 3. rates of change in soil characteristics vary, and 4. there may be significant temporal or spatial variation in soil characteristics. Components of soil quality definitions may include desirable and undesirable characteristics. Desirable soil characteristics may either be the presence of a property that benefits soil productivity and/or other important soil functions, or the absence of a property that is detrimental to these functions. A soil characteristic may include a range of values that contributes positively to quality and a range that contributes negatively. Soil pH, for example, may be a positive or negative characteristic depending on its value. Larson and Pierce (1991) suggest that ranges of property values can be defined as optimal, suboptimal or superoptimal. A pH range of 6 to 7.5 is optimal for production of most crops. Outside of this range, pH is suboptimal and soil quality is lower than at the optimal pH range. The complexity of the soil quality concept is illustrated by the fact that the choice of optimal pH range is crop or use dependent. Letey (1985) suggested that identification of a range of water content that is nonlimiting to plant productivity might be a good way of assessing the collective effect of soil physical characteristics that contribute to crop productivity. For soils of decreasing quality, the width of the nonlimiting water range decreases. Undesirable soil characteristics may be either the presence of contaminants or a range of values of soil characteristics that contribute negatively to soil quality. The presence of chemicals that inhibit plant root growth or the absence of nutrients that result in low yields or poor crop quality are examples of undesirable soil characteristics that lower soil quality. The extent to which soil is viewed as a renewable resource shapes our approach to soil quality. "Soil" in this context is the natural, three-dimensional, horizonated individual, not something created by earth moving machinery. For the purpose of assessing human impact on sustainability of soil quality, it may be appropriate to use only those soil properties that are slowly or nonrenewable. Shorter term assessments may be based on those properties that change rapidly and are subject to easy management. Willis and Evans (1977) argued that soil is not renewable over the short term based on studies that suggest that 30 to more than 1,000 years are required to develop 25 mm of surface soil from parent material by natural processes. Jenny (1980) also argued that soil is not renewable over the time scale to which humans relate. Howard (1993) suggests defining soil quality based on undisturbed natural soils and to set quality standards based on changes in soils which cannot be reversed naturally or by ecological approaches. The renewability of soil depends on the soil property considered. For example, once soil depth is reduced by wind or water erosion so that it is too shallow to support crops, it is not renewable within a human or management time frame. Some important soil characteristics are slowly renewable. Organic matter, most nutrients and some physical properties may be renewed through careful long-term management. Certain chemical properties (pH, salinity, N, P, K content) may be altered to a more satisfactory range for agriculture within a growing season or two, while removal of unwanted chemicals may take much longer. No soil property is permanent, but rates and frequency of change vary widely among properties. Soil properties also vary with ecosystem, arguably depending most on climate. In rangelands, for example, temporal variability is high and relatively unpredictable due to the strong dependence of soil properties on soil wetness (Herrick and Whitford, 1995). Variability in soil wetness is not restricted to rangelands and may be an especially important determinant of microbial community structure and function in both irrigated and rainfed agricultural systems. Arnold et al. (1990) suggest that changes in soil properties can be nonsystematic, periodic, or trend. Nonsystematic changes are short term and unpredictable. Periodic are predictable and trend changes tend to be in one direction over time. Carter et al. (1997) distinguish between dynamic soil properties that are most subject to change through human use and are strongly influenced by agronomic practices, and intrinsic or static properties that are not subject to rapid change or management. Examples of dynamic soil characteristics are the size, membership, distribution, and activity of a soil's microbiological community; the soil solution composition, pH, and nutrient ion concentrations, and the exchangeable cation population. Soils respond quickly to changes in conditions such as water content. As a result, the optimal frequency and distribution of soil measurements vary with the property being measured. Soil mineralogy, particle size distribution and soil depth are static soil quality indicators. Although changes occur continuously, they are slow under natural conditions. Organic matter content may be a dynamic variable, but the chemical properties of organic matter may change only over periods on the order of 100 to 1,500 years depending on texture. Soil properties that change quickly present a problem because many measurements are needed to know the average value and to determine if changes in the average indicate improvement or degradation of soil quality. Conversely, properties that change very slowly are insensitive measures of short-term changes in soil quality. Papendick et al. (1995) argue that the MDS required for soil quality analysis includes a mix of "dynamic" and relatively "static" properties. A soil quality assessment must specify area. One could use the pedon (the three-dimensional soil individual) as the unit of measure, or a soil map unit, a landscape, a field or an entire watershed. The choice will depend to some degree on what property is of interest and the spatial variability of the property. Karlen et al. (1997) propose that soil quality can be evaluated at scales ranging from points to regional, national and international. They suggest that the more detailed scales provide an opportunity to "understand" soil quality while larger scale approaches provide interdisciplinary monitoring of soil quality and changes in soil quality. Pennock et al. (1994) discuss scaling up data from discrete sampling points to landscape and regional scales. Soil physical characteristics [Aeration (A), Aggregate stability (AS), Bulk density (BD), Clay mineralogy (CM), Color (C), Consistence (dry (CD), moist (CM), wet (CW)), Depth to root limiting layer (DRLL), Hydraulic conductivity (HC), Oxygen diffusion rate (ODR), Particle size distribution (PSD), Penetration resistence (PR), Pore connectivity (PC), Pore size distribution (PSD), Soil strength (SS), Soil tilth (ST), Structure type (STY), Temperature (T), Total porosity (TP), Water-holding capacity (WHC)] are a necessary part of soil quality assessment because they often cannot be easily improved (Wagenet and Hutson, 1997). Larson and Pierce (1991) summarize the physical indicators of soil quality as those properties that influence crop production by determining: 1. whether a soil can accommodate unobstructed root growth and provide pore space of sufficient size and continuity for root penetration and expansion, 2. the extent to which the soil matrix will resist deformation, and 3. the capacity of soil for water supply and aeration. Factors such as effective rooting depth, porosity or pore size distribution, bulk density, hydraulic conductivity, soil strength and particle size distribution capture these soil functions (Malcolm, 2000; Várallyay, 2005). Reganold and Palmer (1995) use texture, color, dry and moist consistence, structure type, a structure index, bulk density of the 0-5 cm zone, penetration resistance of 0 to 20 and 20 to 40 cm zones and topsoil thickness as physical determinants of soil quality. Letey (1994) suggests that structure, texture, bulk density, and profile characteristics affect management practices in agriculture but are not directly related to plant productivity. He proposes that water potential, oxygen diffusion rate, temperature, and mechanical resistance directly affect plant growth, and thus are the best indicators of the physical quality of a soil for production. Soil tilth, a poorly defined term that describes the physical condition of soil, also may be an indicator of a soil's ability to support crops. Farmers may assess soil tilth by kicking a soil clod. More formal measurements to describe soil ti]th include bulk density, porosity, structure, roughness and aggregate characteristics (Karlen et al., 1992). Many of the processes that contribute to soil structure, aggregate stability, bulk density and porosity are not well understood, making soil tilth a difficult parameter to quantify. Soil depth is an easily measured and independent property that provides direct information about a soil's ability to support plants. Effective soil depth is the depth available for roots to explore for water and nutrients. Layers that restrict root growth or water movement include hard rock, naturally dense soil layers such as fragipans, petrocalcic and, petroferric horizons, duripans, and human-induced layers of high bulk density such as plow pans and traffic pans. Effective soil depth is a problem for agricultural use of over 50% of soils in Africa (Eswaran et al., 1997). Soil depth requirements vary with crop or species. Many vegetable crops, for example, are notably shallow rooted while grain crops and some legumes like alfalfa are deep rooted. Variation will be even greater in unmanaged, natural systems. Wheat yield in Colorado was shown to decrease from 2,700 to 1,150 kg ha' over a 60-yr period of cultivation primarily due to decrease in soil depth (Bowman et al., 1990). Assessment of soil quality based on soil chemistry, whether the property is a contaminant or part of a healthy system, requires a sampling protocol, a method of chemical analysis, an understanding of how its chemistry affects biological systems and interacts with mineral forms, methods for location of possible contamination, and standards for soil characterization (Várallyay, 2005; Németh, 1996; Malcolm, 2000). Some soil chemical properties suggested as soil quality indicators are: Base saturation percentage (BSP), Cation exchange capacity (CEC), Contaminant availability (CA), Contaminant concentration (CC), Contaminant mobility (CM), Contaminant presence (CP), Electrical conductivity (EC), ESP, Nutrient cycling rates (NCR), Ph, Plant nutrient availability (PNA), Plant nutrient content (PNC) and SAR. Nutrient availability depends on soil physical and chemical processes, such as weathering and buffering, and properties such as organic matter content, CEC and pH (Kádár, 1992; Várallyay, 1992, 1994, 2005; Németh, 1996; Malcolm, 2000; Márton, 2005; Márton et al. 2007). At low and high pH, for example, some nutrients become unavailable to plants and some toxic elements become more available. Larson and Pierce (1991) chose those chemical properties that either inhibit root growth or that affect nutrient supply due to the quantity present or the availability. Reganold and Palmer (1995) used chemical parameters related to nutrient availability as measures of soil quality, including CEC, total N and P, pH and extractable P, S, Ca, Mg and K. Karlen et al. (1992) suggest that total and available plant nutrients, and nutrient cycling rates, should be included in soil quality assessments. Soil properties may be severely compromised by intended or unintended human additions of chemical compounds and soil productivity reduced if unwanted chemicals exceed safe thresholds. Data are required to determine whether or not a site is significantly polluted and if it requires clean-up (Sims et al., 1997). International standard methods have been created to maintain the quality of measurements (Hortensius and Welling, 1996). A difficult determination is the level of each chemical that is considered an ecological risk. Beck et al. (1995) provide a list of levels for organic chemicals adopted by The Netherlands and Canada. EPA uses similar lists for compounds considered hazardous (e.g., 40 CFR). Sims et al. (1997) argue that clean and unclean are two extremes of a continuum and that it is more appropriate to define the physical, chemical and biological state of the soil as acceptable or unacceptable. In The Netherlands, soil quality reference values have been created for heavy metals and organic chemicals based on a linear relationship with soil clay and organic matter content. The Dutch Ministry of Housing, Physical Planning and Environment has used the maximum of a range of reference values for a given substance as a provisional reference value for good soil quality (Howard, 1993). The focus of many soil quality definitions is soil biology [Organic carbon (OC), Microbial biomass (MB), C and N, Total bacterial biomass (TBB), Total fungal biomass (TFB), Potentially mineralizable N (PMN), Soil respiration (SR), Enzymes (Dehydrogenase, Phosphatase, Arlysulfatase), Biomass C/total organic carbon, Respiration/biomass, Microbial community fingerprinting (MCF), Substrate utilization (SU), Fatty acid analysis (FAA), Nucleic acid analysis (NAA)]. Soil supports a diverse population of organisms, ranging in size from viruses to large mammals, that usually interacts positively with plants and other system components (Paul and Clark, 1996). However, some soil organisms such as nematodes, bacterial and fungal pathogens reduce plant productivity. Many proposed soil quality definitions focus on the presence of beneficial rather than absence of detrimental organisms, although both are critically important. Various measures of microbial community viability have been suggested as measures or indices of soil quality. Community level studies consider species diversity and frequency of occurrence of species. Visser and Parkinson (1992) found that diverse soil microbiological criteria may be used to indicate deteriorating or improving soil quality. They suggested testing the biological criteria for soil quality at three levels: population, community and ecosystem. Microorganisms and microbial communities are dynamic and diverse, making them sensitive to changes in soil conditions (Kennedy and Papendick, 1995). Their populations include fungi, bacteria including actinomycetes, protozoa, and algae. Soil microorganisms form crucial symbiotic relationships with plants, including mycorrhizal infection for P and N acquisition and bacterial infection for fixation of atmospheric N. Authors emphasizing use of biological factors as indicators of soil quality often equate soil quality with relatively dynamic properties such as microbial biomass, microbial respiration, organic matter mineralization and denitrification, and organic matter content (Yakovchenko et al., 1996; Franzluebbers and Arshad, 1997), or soil microbial C, phospholipid analyses and soil enzymes (Gregorich et al., 1997), or total organic C and N (Franco-Vizcaino, 1997). Visser and Parkinson (1992) question the suitability of enzyme assays for microbial activity and soil quality assessments. Waksman (1927), who studied measurements of soil microorganisms that could indicate soil fertility, found that physical and chemical factors as well as soil biology were needed to predict soil fertility. Meso- and macrofauna populations have also been considered as part of soil quality definitions (Berry, 1994). One could choose to use presence or absence of a particular species or population of a particular species as a measure of soil quality. Stork and Eggleton (1992) discuss species richness as a powerful indicator of invertebrate community and soil quality, although determining the number of species is a problem. They suggest that keystone species, taxonomic diversity at the group level, and species richness of several dominant groups of invertebrates can be used as part of a soil quality definition. Measuring soil fauna populations involves decisions about which organisms to measure and how to measure them. An example is the earthworm population, the size of which is frequently mentioned as an important measure of soil quality. Measurement choices include numbers of organisms per volume or weight of soil, number of species, or a combination of numbers of organisms and species. Reganold and Palmer (1995) use total earthworms per square meter, total earthworm weight (g m-') and average individual earthworm weight as biological indicators of soil quality. Measurement of one or more components of the N cycle including ammonification, nitrification and nitrogen fixation, may be used to assess soil fertility and soil quality (Visser and Parkinson, 1992). Presumably, high rates of N turnover may infer a dynamic and healthy soil biological community. In contrast, low soil quality or poor soil health may be inferred from lack of N turnover. The interpretation of N turnover rates is highly dependent on the kinds of substrates added to soils and climate variables such as soil temperature and moisture. One needs to be careful when comparing N turnover rates within soils and among different soils to be sure that the cause of differences is a soil quality parameter and not natural variability. Presence of pesticide residues, for example, may reduce N turnover rate. In such an instance, both the presence of the pesticide and the N turnover rate would be needed to determine that the soil quality had been impaired. Production incorporates use of and need for functioning soil resources in agriculture, and environmental buffering incorporates the direct and indirect effects of human use on ecosystem function and human health (Kádár, 1992; Várallyay, 1992, 1994, 2005; Németh, 1996; Malcolm, 2000; Márton, 2005; Márton et al. 2007). Worldwide agriculture is the most extensive human land use, and soil characteristics are a critical determinant of agricultural productivity. Agriculture includes irrigated and rainfed cultivated cropland, permanent crops such as orchards and vineyards, irrigated pasture, range, and forestry. Each cropping system has distinct soil and soil management conditions for optimal production. It has been suggested that soil productivity is the net resultant of soil degradation processes and soil conservation practices (Parr et al., 1990). An appropriate definition of soil quality and the criteria necessary to evaluate and monitor soil quality is a step toward "the development of systematic criteria of sustainability". Issues to be considered when discussing soil quality for agriculture include: 1. How are productivity and sustainability related? 2. Is the cropping system in question cultivated or non-cultivated? 3. Is the cropping system in question an irrigated or dryland system? Sustainability of agricultural systems is critical to human welfare and is an a subject of research and debate (Letey, 1994). High productivity and sustainability must be converging goals if the growing human population is to be fed without destroying the resources necessary to produce food. Sustainability implies that a system is at a desirable steady state. Thermodynamically, soil is an open system through which matter and energy flow and a steady state is characterized by a minimum production of entropy (Andiscott, 1995). Ellert et al. (1997) review related literature on ways of assessing soil function on an ecosystem scale, commenting that the complexity and organization of living systems, which seem to defy the second law of thermodynamics (increasing disorder/entropy), may provide a means to broadly assess ecosystem function. The purpose of agriculture is to provide products for human sustenance and by definition is not sustainable unless the nutrients removed in the products are returned to the soil. Many of the arguments about the sustainability of agricultural systems relate to the form in which nutrients are most sustainably returned. No agricultural system will be sustainable in the long run without management that considers nutrient cycling and energy budgets. The more intense the agricultural system, the more energy and resources must be expended to maintain the system. The relative quality of a soil for agriculture can depend on the resources available to farmers. In the United States, resources may be readily available for management of dynamic soil properties such as nutrient or water status. In other countries, farmers may be resource poor, and agricultural systems are generally low input, meaning that large-scale irrigation is absent, use of fertilizers, pesticides, and herbicides is minimal, and high energy, mechanized equipment is not available (Eswaran et a1.,1997). This means, for example, that soil quality for agriculture will be more dependent on climate than if the same soils were part of a highly managed, irrigated system. Similarly, sustainability is more dependent on maintenance of dynamic soil properties because resources may not exist to remedy losses (Várallyay, 2005; Malcolm, 2000; Márton et al. 2007). It is difficult to overstate the importance of irrigation to food production. One-third of the total global harvest of food comes from the 17% (250 million ha) of the world's cropland that is irrigated (Hoffman et al., 1990); three-quarters of which are in developing countries (Tribe, 1994). India, China, the former Soviet Union, the United States and Pakistan have the greatest area of irrigated land. Should soil quality criteria be the same for irrigated and dryland agriculture? Sojka (1996) suggests that the arid and semi-arid soils that support most irrigated agriculture have thin erodible surfaces, characteristics that would classify such soils as having poor quality. Yet under irrigation, they feed much of the world. Without irrigation, for example, in many African soils, moisture stress becomes a significant factor limiting production, and the water-holding capacity of a soil becomes crucial (Eswaran et al., 1997). This suggests that a standard set of criteria based on potential productivity is not a sufficient definition of soil quality. Soils that are not cultivated are a much larger component of agriculture, broadly defined, than those that are cultivated. About 65% of the land in the United States is forest (284 million ha) or range land (312 million ha), with only about 284 million hacultivated (NRC,1994). Herrick and Whitford (1995) suggest that range land soils, which often serve multiple uses, present unique challenges and opportunities for assessing soil quality because spatial and temporal variability are higher than in cropped systems. On range lands and forest lands, food, fiber, timber production, biomass for fuel, wildlife, biodiversity, recreation, and water supply are all potential uses that may have diverse criteria for quality soils. Herrick and Whitford (1995) give the example of a thick O horizon that may be an indicator of good timber production but has no predictive value of soil quality for the rancher. The National Research Council (NRC, 1994) recommends that range land health be determined using three criteria: degree of soil stability and watershed function, integrity of nutrient cycles and energy flows, and presence of functioning recovery mechanisms. Soil erosion by wind and water and infiltration or capture of precipitation were selected as processes that could be used as indicators of soil stability and watershed function. Specific indicators or properties need to be related to these two broad processes. The amount of nutrients available, the speed with which nutrients cycle, and measures of the integrity of energy flow through the system were considered fundamental components of range land health. Finally, the capacity of range land ecosystems to react to change depends on recovery mechanisms that result in capture and cycling of nutrients, capture of energy, conservation of nutrients, energy and water, and resilience to change. Specific indicators include status of vegetation, age class and distribution (Kádár, 1992; Várallyay, 1992, 1994, 2005; Németh, 1996; Malcolm, 2000; Márton et al. 2007). The evaluation of land quality for forestry is a well-known practice. Indices range from quantitative through semi-quantitative to qualitative. Quantitative evaluations, such as site index, use regression equations to predict tree height at a predetermined tree age based on soil and climate data. Qualitative evaluations assign land to classes based on soil and climate properties. In soil science, the term "buffer" refers collectively to processes that constrain shifts in the dissolved concentration of any ion when it is added to or removed from the soil system (Singer and Munns, 1996). Soils "buffer" nutrients as well as contaminants and other solutes, via sorption to or incorporation into clay and organic materials. The extent to which a soil immobilizes or chemically alters substances that are toxic, thus effectively detoxifying them, reflects "quality" in the sense that humans or other biological components of the system are protected from harm. This is the basis for the European concept of soil quality (Moen, 1988; Siegrist, 1989; Denneman and Robberse, 1990). Lack of soil function in this category is reflected as direct toxicity or as contamination of air or water. Identifying substances that qualify as "contaminants" can be challenging because some, such as nitrates and phosphates, are important plant nutrients as well as potential water pollutants. An example is agricultural runoff containing N03 or soluble P (Yli-Halla et al., 1995). This chapter does not attempt a comprehensive review of research in this area, which is covered in an earlier chapter, but instead presents a few sample articles pertinent to this aspect of soil quality. Holden and Firestone (1997) define soil quality in this context as "the degree to which the physical, chemical, and biological characteristics of the soil serve to attenuate environmental pollution." Howard (1993) defines the ecological risk of a chemical in the environment as "the probability that a random species in a large community is exposed to a concentration of the chemical greater than its no-effect level." The extent to which a soil is capable of reducing the probability of exposure is a measure of its quality. A well-studied example of a common soil contaminant is Pb (McBride et al., 1997). Although legislated limits may be on a concentration basis in soil (e.g., 500 ftg kg-'), risk assessment techniques have attempted to account for the chemical form of Pb present, as well as the observed relative relationship between the amount of Pb present in soil and blood levels in local residents (Bowers and Gauthier, 1994). Critics have questioned analytical techniques used to determine bioavailable levels of Pb in soil, as well as the degree to which toxicity data account for its chemical fate and ecologically damaging properties (Cook and Hendershot, 1996). Natural variability of soils and variation within a soil series make average values or average background values inadequate for soil quality assessments. In addition, bioaccumulation and toxicity need to be considered when establishing levels of toxicants that may not be exceeded in a "high quality" soil for a given use (Traas et al. 1996). Another example is the effect of heavy metals such as Cr(VI) on soil biological properties. Based on a study of three New Zealand soils of contrasting texture, organic matter content, and CEC, Speir et al. (1995) propose an "ecological dose value" that represents the inhibitory effects of a heavy metal (in this case, Cr(VI)) on the kinetics of soil biological properties, and serves as a generic index for determination of permissible concentration levels for heavy metals in soils. A single soil characteristic is of limited use in evaluating differences in soil quality (Reganold and Palmer, 1995). Using more than one quantitative variable requires some system for combining the measurements into a useful index (Halvorson et al., 1996). The region, crop, or general soil use for which an index was created will likely limit its effectiveness outside the scope of its intended application. Even an index designed only to rate productivity is not likely to be useful for all crops and soils, leading Gersmehl and Brown (1990) to advocate regionally targeted systems. Rice is a good example of a crop requiring significantly different soil properties than other crops. It is a food staple for a large proportion of the world population. Approximately 146 million ha were in rice production in 1989 (FAO, 1989) mainly (90%) in Asia. High quality soils for paddy rice may be poor quality for most other irrigated and dryland crops because they may be saline or sodic, and high in clay with slow infiltration and permeability. These physical and chemical properties often constrain production of other crops. Although they are not reviewed here, various land suitability classifications specifically for rice have been developed since the turn of the century (Dent, 1978). Examples of several soil quality indexing systems are presented in the following sections. To some extent, recent attempts to enumerate the factors of soil quality resemble Jenny's (1941) introduction of the interrelated factors of soil formation. An index is categorized here as nonquantitative if it does not combine evaluated parameters into a numerical index that rates soils along a continuous scale. Examples are the USDA Land Capability Classification and the US Bureau of Reclamation (USBR) Irrigation Suitability. The purpose of the Land Capability Classification (LCC) was to place arable soils into groups based on their ability to sustain common cultivated crops that do not require specialized site conditioning or treatment (Klingebiel and Montgomery, 1973). Nonarable soils, unsuitable for long-term, sustained cultivation, are grouped according to their ability to support permanent vegetation, and according to the risk of soil damage if mismanaged. The LCC combines three rating values at different levels of abstraction: capability class, subclass, and unit. At the most general level, soils are placed in eight classes according to whether they (a) are capable of producing adapted plants under good management (classes I to N), (b) are capable of producing specialized crops under highly intensive management involving "elaborate practices for soil and water conservation" (classes V to VII), or (c) do not return on-site benefits as a result of management inputs for crops, grasses or trees without major reclamation (Klingebiel and Montgomery, 1973). The four possible limitations/hazards under the subclass rating are erosion hazard, wetness, rooting zone limitations and climate. The capability unit groups soils that have about the same responses to systems of management and have longtime estimated yields that do not vary by more than 25% under comparable management. The issue of critical limits is a difficult one in soils because of the range of potential uses and the interactions among variables (Arshad and Ccen, 1992). Several studies have shown that lands of higher LCC have higher productivity than lands of lower LCC (Patterson and Mackintosh, 1976; van Vliet et al., 1979; Reganold and Singer, 1984). In a study of 744 alfalfa, corn, cotton, sugar beet and wheat growing fields in the San Joaquin Valley of California, those with LCC ratings between 1 and 3 had significantly lower input/output ratios than fields with ratings between 3.01 and 6 (Reganold and Singer, 1984). This suggests that use of the LCC system provides an economically meaningful assessment of soil quality for agriculture. This was a frequently used system of land evaluation for irrigation in the Western US during the period of rapid expansion of water delivery systems (McRae and Burnham, 1981). It combines social and economic evaluations of the land with soil and other ecological variables to determine if the land has the productive capacity, once irrigated, to repay the investment necessary to bring water to an area. It recognizes the unique importance of irrigation to agriculture and the special qualities of soils that make them irrigable. Quantitative systems result in a numerical index, typically with the highest number being assigned to the best quality soils. Systems may be additive, multiplicative or more complex functions. They have two important advantages over nonquantitative systems: 1. they are easier to use with GIS and other automated data retrieval and display systems, and 2. they typically provide a continuous scale of assessment. No single national system is presently in use but several state or regional systems exist. Although he considered the productivity of the land to be dependent on 32 soil, climate and vegetative properties [Surface conditions: Physiographic position, Slope, Microrelief, Erosion deposition, External drainage, runoff. Soil physical conditions: Soil color, Soil depth, Soil density and porosity, Soil permeability, Soil texture, Stoniness, Soil structure, Soil workability-consistence, Internal drainage, Water-holding capacity, Plant-available water. Soil chemical conditions: Organic matter, Nitrogen, Reaction, Calcium carbonate, bases, Exchange capacity, Salts: Cl, SO Na, Toxicities, e.g., B, Available P, Available K, Minor elements, e.g., Zn, Fe, Fertility. Mineralogical conditions: Mineralogy. Climate: Precipitation Temperature Growing season Winds. Vegetativé cover: Natural vegetation], only nine properties were used in the SIR, because incorporating a greater number of factors made the system unwieldy. The nine factors are soil morphology (A), surface texture (B), slope (C), and six variables (X.) that rate drainage class, sodicity, acidity, erosion, microrelief and fertility; rated from 1% to 100%. These are converted to their decimal value and multiplied together (Storie, 1964). Values for each factor were derived from Storie's experience mapping and evaluating soils in California, and in soil productivity studies in cooperation with the California Agricultural Experiment Station cost-efficiency projects relating to orchard crops, grapes and cotton. In describing the SIR (SIR= [AxBxCxIIXi]x100), Storie (1932, 1964) explicitly mentioned "soil quality". Soils that were deep, had no restricting subsoil horizons, and held water well had the greatest potential for the widest range of crops. The usefulness of the SIR as a soil quality index would be greatest if there was a statistically significant relationship between SIR values and an economic indicator of land value. Reganold and Singer (1984) found that area-weighted average SIR values between 60 and 100 for 744 fields in the San Joaquin Valley of California had lower but statistically insignificant input/output ratios than fields with indices < 60. The lack of statistical significance does not mean that better quality lands could not be farmed at economically lower cost or at higher cost and higher output than the lower quality lands. We productivity index model (PI) was developed to evaluate soil productivity in the top 100 cm, especially with reference to potential productivity loss due to soil erosion (Neill, 1979; Kiniry et al., 1983). The PI model rates soils on the sufficiency for root growth based on potential available water storage capacity, bulk density, aeration, pH, and electrical conductivity. A value from zero to one is assigned to each property describing the importance of that parameter for root development. The product of these five index values is used to describe the fractional sufficiency of any soil layer for root development. Pierce et al. (1983) modified the PI to include the assumption that nutrients were not limiting and that climate, management and plant differences are constant. A number of authors found that it is useful to various degrees (Gantzer and McCarty, 1987; Lindstrom et al., 1992). Parr et al. (1992) suggest that a SQI could take the form of Equation: SQI = f (SP, P, E, H, ER, BD, FQ, MI) where SQI is a function of soil properties (SP), potential productivity (P), environmental factors (E), human and animal health (H), erodibility (ER), biological diversity (BD), food quality and safety (FQ) and management inputs (MI). Determination of the specific measurable indicators of each variable and the interactions among these diverse variables is a daunting task. Moreover, the mathematical method of combining these factors, as well as the resulting value that would indicate a high quality soil, is not specified. The inclusion of variables BD, FQ and MI make this a land quality index as suggested by FAO (1997). Larson and Pierce (1991) defined soil quality (Q) as the state of existence of soil relative to a standard or in terms of a degree of excellence. They argue that defining Q in terms of productivity is too limiting and does not serve us well. Rather, Q is defined as the sum of individual soil qualities q. and expressed as Equation: Q=f(qi ...qn). These authors do not identify the best subset of properties or their functional and quantitative relationship, but do suggest that a MDS should be selected from those soil characteristics in which changes are measurable and relatively rapid (i.e., "dynamic" properties), arguing that it is more important to know about changes in soil quality (dQ) than the magnitude of Q (Larson and Pierce, 1991). Changes in soil quality are a function of changes in soil characteristics (q) over time (t): dQ = f[(qi.t - qit0 )... (qn.t-qnt0)]. If dQ/dt is ≥0, the soil or ecosystem is improving relative to the standard at time to. If dQ/dt <0, soil degradation is occurring. Time zero can be selected to meet management needs or goals. If there is a drastic change in management, time zero can be defined as prior to the change. If a longer time period of comparison is considered more appropriate, properties of an uncultivated or pristine soil could be used. The MDS recommended by Larson and Pierce (1991) includes N mineralization potential or P buffering capacity, total organic C, labile organic C, texture, plant-available water capacity, structure (bulk density is recommended as a surrogate variable), strength, maximum rooting depth, pH and EC. In instances when data are unavailable, pedotransfer functions (Bouma, 1989) can be used to estimate values of soil characteristics. These estimates can then be used as part of the minimum dataset to estimate soil quality or changes in soil quality brought about by management. Although this is a quantitative system, some qualitative judgments are needed to make decisions about changes in soil quality. In particular, interpretation of the meaning of magnitude of changes in a characteristic or the number of characteristics to change from time zero to the time of the measurement is qualitative. The authors do not address how large a change in pH, soil depth, bulk density or organic C represents serious soil degradation, or the values that define soil as high or low quality. Karlen et al. (1994) developed QI based on a 10-year crop residue management study. QI is based on four soil functions: (1) accommodating water entry, (2) retaining and supplying water to plants, (3) resisting degradation, and (4) supporting plant growth. Numerous properties were measured and values normalized based on standard scoring functions. One function is based on the concept that more of a property is better, one that less is better and the third that an optimum is better. Lower threshold values receive a score of zero, upper threshold values receive a score of one, and baseline values receive a score of one-half. Priorities are then assigned to each value. For example, aggregate stability was given the highest weight among factors important in water entry. After normalizing, each value is then multiplied by its weighting factor (wt) and products are summed Equation: QI=qwe (wt) + qwt (wt)+qrd (wt) + qspg (wt). Subscripts refer to the four main functions described earlier. It should also be noted that resisting degradation (rd) and sustaining plant growth (spg) are assigned secondary and tertiary levels of properties that themselves are normalized and weighted before a final value is calculated and incorporated into Equation. The resulting index resulted in values between zero and one. Of the three systems in the study, the one with the highest rate of organic matter return to the soil had the highest index value, and the soil with the lowest had the lowest value. The authors suggest that this demonstrates the usefulness of the index for monitoring the status and change in status of a soil as a function of management. They also suggest that the index and the soil characteristics that go into the index may change as the index is refined (Karlen et al. 1994). Snakin et al. (1996) developed an index of soil degradation that assigns three separate values from one to five reflecting the degree to which a soil's physical, chemical, and biological properties are degraded, as well as the rate of degradation. The Canadian soil capability classification system is similar to the older US systems and is quantitative. In a study in southwestern Ontario, Patterson and Mackintosh (1976) found that high gross returns per ha were three times as likely if the productivity index of land, based on the soil capability classification, was between 90 and 100 than if it fell between 80 and 89. Smith et al. (1993) and Halvorson et al. (1996) propose a multiple-variable indicator transform procedure to combine values or ranges of values that represent the best estimate of soil quality. Their system converts measured data values into a single value according to specified criteria. They do not attempt to define soil quality or specify what soil characteristics are to be used. They combine this procedure with kriging to develop maps that indicate the probabilities of meeting a soil quality criterion on a landscape level. Critical threshold values must be known, assumed, or determined in order to separate different soil qualities. Numerous additive productivity rating systems have been developed for specific states, as reviewed by Huddleston (1984). In these systems, soil properties are assigned numerical values according to their expected impact on plant growth. The index is usually calculated as the sum of the values assigned to each property with 100 the maximum value. Huddleston (1984) notes advantages and disadvantages to such a system which are similar to those for many of the soil quality indices previously discussed. Additive systems become complex as the number of factors, cropping systems, and soil and climatic conditions increases. A unique problem of subtractive systems (one in which 100 is the starting point and values are deducted for problem conditions) is that negative values result when multiple factors are less than satisfactory. Soil quality is a concept being developed to characterize the usefulness and health of soils, because soils are fundamental to the well-being and productivity of agricultural and natural ecosystems. It is a compound characteristic that cannot be directly measured. Many definitions of soil quality can be found in the literature and no set of soil characteristics has been universally adopted to quantify definitions. Soil quality is often equated with agricultural productivity and sustainability. An approach toward developing soil quality definitions is one that assesses soil quality in the context of a soil's potential to perform given functions in a system; e.g., maintains productivity, partitions and regulates water and solute flow through an ecosystem, serves as an environmental buffer, and cycles nutrients, water, and energy through the biosphere. Air and water quality standards are usually based on maximum allowable concentrations of materials hazardous to human health. A definition of soil quality based on this concept would encompass only a fraction of the important roles soils play in agriculture and the environment but could be essential to soil remediation. To proceed from a definition to a measure of soil quality, a minimum dataset of soil characteristics that represent soil quality must be selected and quantified. Many soil physical, chemical and biological properties have been suggested to separate soils of different quality. These include desirable and undesirable properties. Desirable soil characteristics may either be the presence of a property that benefits crop productivity and environmental buffering and/or other important soil functions, or the absence of a property that is detrimental to these functions. In particular, absence of contaminants is an important soil quality characteristic. 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