Cloning, expression, purification, crystallization and preliminary crystallographic analysis of pseudo death-effector domain of HIPPI, a molecular partner of Huntingtin-interacting protein HIP-1

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

Banerjee, Manisha; Majumder, Pritha; Bhattacharyya, Nitai P.

2006-12-01

A pseudo death-effector domain (pDED) of HIPPI, a partner of Huntingtin-interacting protein HIP1, has been cloned, overexpressed and crystallized. The crystals of pDED-HIPPI diffracted to 2.2 Å. The formation of a heterodimer between Huntingtin-interacting protein-1 (HIP-1) and its novel partner HIPPI (HIP-1 protein interactor) through their pseudo death-effector domains (pDEDs) is a key step that recruits caspase-8 and initiates apoptosis. This could be one of the pathways by which apoptosis is increased in Huntington’s disease (HD). A construct consisting of the pDED of HIPPI has been cloned and overexpressed as 6NH-tagged protein and purified by Ni–NTA affinity chromatography. Crystals ofmore » the pDED of HIPPI were grown in space group P4{sub 1}, with unit-cell parameters a = b = 77.42, c = 33.31 Å and a calculated Matthews coefficient of 1.88 Å{sup 3} Da{sup −1} (33% solvent content) with two molecules per asymmetric unit.« less

Performance of e-ASPECTS software in comparison to that of stroke physicians on assessing CT scans of acute ischemic stroke patients.

PubMed

Herweh, Christian; Ringleb, Peter A; Rauch, Geraldine; Gerry, Steven; Behrens, Lars; Möhlenbruch, Markus; Gottorf, Rebecca; Richter, Daniel; Schieber, Simon; Nagel, Simon

2016-06-01

The Alberta Stroke Program Early CT score (ASPECTS) is an established 10-point quantitative topographic computed tomography scan score to assess early ischemic changes. We compared the performance of the e-ASPECTS software with those of stroke physicians at different professional levels. The baseline computed tomography scans of acute stroke patients, in whom computed tomography and diffusion-weighted imaging scans were obtained less than two hours apart, were retrospectively scored by e-ASPECTS as well as by three stroke experts and three neurology trainees blinded to any clinical information. The ground truth was defined as the ASPECTS on diffusion-weighted imaging scored by another two non-blinded independent experts on consensus basis. Sensitivity and specificity in an ASPECTS region-based and an ASPECTS score-based analysis as well as receiver-operating characteristic curves, Bland-Altman plots with mean score error, and Matthews correlation coefficients were calculated. Comparisons were made between the human scorers and e-ASPECTS with diffusion-weighted imaging being the ground truth. Two methods for clustered data were used to estimate sensitivity and specificity in the region-based analysis. In total, 34 patients were included and 680 (34 × 20) ASPECTS regions were scored. Mean time from onset to computed tomography was 172 ± 135 min and mean time difference between computed tomographyand magnetic resonance imaging was 41 ± 31 min. The region-based sensitivity (46.46% [CI: 30.8;62.1]) of e-ASPECTS was better than three trainees and one expert (p ≤ 0.01) and not statistically different from another two experts. Specificity (94.15% [CI: 91.7;96.6]) was lower than one expert and one trainee (p < 0.01) and not statistically different to the other four physicians. e-ASPECTS had the best Matthews correlation coefficient of 0.44 (experts: 0.38 ± 0.08 and trainees: 0.19 ± 0.05) and the lowest mean score error of 0.56 (experts: 1.44 ± 1.79 and trainees: 1.97 ± 2.12). e-ASPECTS showed a similar performance to that of stroke experts in the assessment of brain computed tomographys of acute ischemic stroke patients with the Alberta Stroke Program Early CT score method. © 2016 World Stroke Organization.

Expression, purification, crystallization and preliminary X-ray studies of Lactobacillus jensenii enolase

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

Harris, Paul T.; Raghunathan, Kannan; Spurbeck, Rachel R.

2010-09-02

Recombinant Lactobacillus jensenii enolase fused to a C-terminal noncleavable His tag was expressed in Escherichia coli, purified and crystallized by sitting-drop vapor diffusion. A complete data set was collected to 3.25 {angstrom} resolution. The crystals belonged to space group I4, with unit-cell parameters a = b = 145.31, c = 99.79 {angstrom}. There were two protein subunits in the asymmetric unit, which gave a Matthews coefficient V{sub M} of 2.8 {angstrom}{sup 3} Da{sup -1}, corresponding to 55.2% solvent content.

Hurricane Matthew

NASA Image and Video Library

2017-12-08

This is a visible image of Major Hurricane Matthew taken from NASA's Terra satellite on Oct. 7 at 12 p.m. EDT as it continued moving along Florida's East Coast. Matthew was a Category 3 hurricane at the time of this image. Credit: NASA's Goddard MODIS Rapid Response Team

Cumulative (Dis)Advantage and the Matthew Effect in Life-Course Analysis

PubMed Central

Bask, Miia; Bask, Mikael

2015-01-01

To foster a deeper understanding of the mechanisms behind inequality in society, it is crucial to work with well-defined concepts associated with such mechanisms. The aim of this paper is to define cumulative (dis)advantage and the Matthew effect. We argue that cumulative (dis)advantage is an intra-individual micro-level phenomenon, that the Matthew effect is an inter-individual macro-level phenomenon and that an appropriate measure of the Matthew effect focuses on the mechanism or dynamic process that generates inequality. The Matthew mechanism is, therefore, a better name for the phenomenon, where we provide a novel measure of the mechanism, including a proof-of-principle analysis using disposable personal income data. Finally, because socio-economic theory should be able to explain cumulative (dis)advantage and the Matthew mechanism when they are detected in data, we discuss the types of models that may explain the phenomena. We argue that interactions-based models in the literature traditions of analytical sociology and statistical mechanics serve this purpose. PMID:26606386

Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex

NASA Astrophysics Data System (ADS)

Morgan, Sarah E.; Cole, Daniel J.; Chin, Alex W.

2016-11-01

Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex of photosynthetic green sulphur bacteria, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network model (NNM) provides a computationally inexpensive approach to studying vibrational modes at the microscopic level in large protein structures, whilst incorporating anharmonicity in the inter-residue interactions which can influence protein dynamics. We apply the NNM to the entire trimeric FMO complex and find evidence for the existence of nonlinear discrete breather modes. These modes tend to transfer energy to the highly connected core pigments, potentially opening up alternative excitation energy transfer routes through their influence on pigment properties. Incorporating localised modes based on these discrete breathers in the optical spectra calculations for FMO using ab initio site energies and excitonic couplings can substantially improve their agreement with experimental results.

Additions to the avifauna of St Matthew Island, Bering Sea

USGS Publications Warehouse

Johnson, James A.; Matsuoka, Steven M.; Ruthrauff, Daniel R.; Litzow, Michael A.; Dementyev, Maksim N.

2004-01-01

St. Matthew Island (60°24' N, 172°42' W) is located in the north-central Bering Sea and is renowned for its distinctive Beringian flora and fauna. Because of its central position between the coasts of Russia and Alaska, St. Matthew Island and its nearby satellites, Hall and Pinnacle islands, support a mixture of Palearctic and Nearctic avifaunas. Of special interest to North American ornithologists are the numerous Eurasian bird species that visit the islands each spring and fall. Winker et al. (2002) published the first comprehensive summary of bird records for the 125 species detected on St. Matthew Island from 1899 to 1997. Because of its remote location, however, St. Matthew Island is seldom visited, and the island's avifauna remains poorly described.As part of an island-wide systematic survey for Rock Sandpipers (Calidris ptilocnemis) and McKay's Buntings (Plectrophenax hyperboreus), our crew of five ornithologists was present on St. Matthew Island from 25 May to 9 July 2003. In this paper we provide information for 11 bird species seen for the first time on St. Matthew Island. Phylogenetic sequence and nomenclature follow the American Ornithologists' Union (1998, 2000) and Banks et al. (2002, 2003, 2004). An annotated species list with details of observation is on file at the University of Alaska Museum, Fairbank.

50 CFR Table 46 to Part 679 - St. Matthew Island Habitat Conservation Area

Code of Federal Regulations, 2011 CFR

2011-10-01

... 50 Wildlife and Fisheries 11 2011-10-01 2011-10-01 false St. Matthew Island Habitat Conservation Area 46 Table 46 to Part 679 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL... ECONOMIC ZONE OFF ALASKA Pt. 679, Table 46 Table 46 to Part 679—St. Matthew Island Habitat Conservation...

50 CFR Table 46 to Part 679 - St. Matthew Island Habitat Conservation Area

Code of Federal Regulations, 2012 CFR

2012-10-01

... 50 Wildlife and Fisheries 13 2012-10-01 2012-10-01 false St. Matthew Island Habitat Conservation Area 46 Table 46 to Part 679 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL... ECONOMIC ZONE OFF ALASKA Pt. 679, Table 46 Table 46 to Part 679—St. Matthew Island Habitat Conservation...

50 CFR Table 46 to Part 679 - St. Matthew Island Habitat Conservation Area

Code of Federal Regulations, 2014 CFR

2014-10-01

... 50 Wildlife and Fisheries 13 2014-10-01 2014-10-01 false St. Matthew Island Habitat Conservation Area 46 Table 46 to Part 679 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL... ECONOMIC ZONE OFF ALASKA Pt. 679, Table 46 Table 46 to Part 679—St. Matthew Island Habitat Conservation...

50 CFR Table 46 to Part 679 - St. Matthew Island Habitat Conservation Area

Code of Federal Regulations, 2013 CFR

2013-10-01

... 50 Wildlife and Fisheries 13 2013-10-01 2013-10-01 false St. Matthew Island Habitat Conservation Area 46 Table 46 to Part 679 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL... ECONOMIC ZONE OFF ALASKA Pt. 679, Table 46 Table 46 to Part 679—St. Matthew Island Habitat Conservation...

50 CFR Table 46 to Part 679 - St. Matthew Island Habitat Conservation Area

Code of Federal Regulations, 2010 CFR

2010-10-01

... 50 Wildlife and Fisheries 9 2010-10-01 2010-10-01 false St. Matthew Island Habitat Conservation Area 46 Table 46 to Part 679 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL... ECONOMIC ZONE OFF ALASKA Pt. 679, Table 46 Table 46 to Part 679—St. Matthew Island Habitat Conservation...

Toward a Global Vision of Gifted Education: An Interview with Michael S. Matthews

ERIC Educational Resources Information Center

Henshon, Suzanna E.

2017-01-01

Dr. Michael S. Matthews is professor and director of the Academically & Intellectually Gifted graduate programs at the University of North Carolina at Charlotte. He is incoming Coeditor of the "Gifted Child Quarterly" and a member of the Board of Directors of the National Association for Gifted Children. Dr. Matthews also currently…

Crystallization and preliminary X-ray crystallographic analysis of YfcM: an important factor for EF-P hydroxylation

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

Kobayashi, Kan; RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198; Suzuki, Takehiro

2014-08-27

E. coli YfcM was expressed, purified and crystallized. Crystals of YfcM were obtained by the in situ proteolysis crystallization method. Using these crystals, an X-ray diffraction data set was collected at 1.45 Å resolution. Elongation factor P (EF-P) plays an essential role in the translation of polyproline-containing proteins in bacteria. It becomes functional by the post-translational modification of its highly conserved lysine residue. It is first β-lysylated by PoxA and then hydroxylated by YfcM. In this work, the YfcM protein from Escherichia coli was overexpressed, purified and crystallized. The crystal of YfcM was obtained by the in situ proteolysis crystallizationmore » method and diffracted X-rays to 1.45 Å resolution. It belonged to space group C2, with unit-cell parameters a = 124.4, b = 37.0, c = 37.6 Å, β = 101.2°. The calculated Matthews coefficient (V{sub M}) of the crystal was 1.91 Å{sup 3} Da{sup −1}, indicating that one YfcM molecule is present in the asymmetric unit with a solvent content of 35.7%.« less

Crystallization of Δ{sup 1}-tetrahydrocannabinolic acid (THCA) synthase from Cannabis sativa

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

Shoyama, Yoshinari; Takeuchi, Ayako; Taura, Futoshi

Δ{sup 1}-Tetrahydrocannabinolic acid (THCA) synthase from C. sativa was crystallized. The crystal diffracted to 2.7 Å resolution with sufficient quality for further structure determination. Δ{sup 1}-Tetrahydrocannabinolic acid (THCA) synthase is a novel oxidoreductase that catalyzes the biosynthesis of the psychoactive compound THCA in Cannabis sativa (Mexican strain). In order to investigate the structure–function relationship of THCA synthase, this enzyme was overproduced in insect cells, purified and finally crystallized in 0.1 M HEPES buffer pH 7.5 containing 1.4 M sodium citrate. A single crystal suitable for X-ray diffraction measurement was obtained in 0.09 M HEPES buffer pH 7.5 containing 1.26 Mmore » sodium citrate. The crystal diffracted to 2.7 Å resolution at beamline BL41XU, SPring-8. The crystal belonged to the primitive cubic space group P432, with unit-cell parameters a = b = c = 178.2 Å. The calculated Matthews coefficient was approximately 4.1 or 2.0 Å{sup 3} Da{sup −1} assuming the presence of one or two molecules of THCA synthase in the asymmetric unit, respectively.« less

Chaotic particle swarm optimization with mutation for classification.

PubMed

Assarzadeh, Zahra; Naghsh-Nilchi, Ahmad Reza

2015-01-01

In this paper, a chaotic particle swarm optimization with mutation-based classifier particle swarm optimization is proposed to classify patterns of different classes in the feature space. The introduced mutation operators and chaotic sequences allows us to overcome the problem of early convergence into a local minima associated with particle swarm optimization algorithms. That is, the mutation operator sharpens the convergence and it tunes the best possible solution. Furthermore, to remove the irrelevant data and reduce the dimensionality of medical datasets, a feature selection approach using binary version of the proposed particle swarm optimization is introduced. In order to demonstrate the effectiveness of our proposed classifier, mutation-based classifier particle swarm optimization, it is checked out with three sets of data classifications namely, Wisconsin diagnostic breast cancer, Wisconsin breast cancer and heart-statlog, with different feature vector dimensions. The proposed algorithm is compared with different classifier algorithms including k-nearest neighbor, as a conventional classifier, particle swarm-classifier, genetic algorithm, and Imperialist competitive algorithm-classifier, as more sophisticated ones. The performance of each classifier was evaluated by calculating the accuracy, sensitivity, specificity and Matthews's correlation coefficient. The experimental results show that the mutation-based classifier particle swarm optimization unequivocally performs better than all the compared algorithms.

Expression, purification, crystallization and preliminary X-ray analysis of the ligand-binding domain of metabotropic glutamate receptor 7

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

Muto, Takanori; Tsuchiya, Daisuke; Morikawa, Kosuke, E-mail: morikako@protein.osaka-u.ac.jp

2007-07-01

The ligand-binding domain of metabotropic glutamate receptor 7 has been overexpressed, purified, and crystallized by the hanging-drop vapour-diffusion method. A complete data set has been collected to 3.30 Å. Glutamate is the major excitatory neurotransmitter and its metabotropic glutamate receptor (mGluR) plays an important role in the central nervous system. The ligand-binding domain (LBD) of mGluR subtype 7 (mGluR7) was produced using the baculovirus expression system and purified from the culture medium. The purified protein was characterized by gel-filtration chromatography, SDS–PAGE and a ligand-binding assay. Crystals of mGluR7 LBD were grown at 293 K by the hanging-drop vapour-diffusion method. Themore » crystals diffracted X-rays to 3.30 Å resolution using synchrotron radiation and belong to the trigonal space group P3{sub 1}21, with unit-cell parameters a = b = 92.4, c = 114.3 Å. Assuming the presence of one protomer per crystallographic asymmetric unit, the Matthews coefficient V{sub M} was calculated to be 2.5 Å{sup 3} Da{sup −1} and the solvent content was 51%.« less

An Awkward Echo: Matthew Arnold and John Dewey. Research in Curriculum and Instruction

ERIC Educational Resources Information Center

Dietz, Mark David

2010-01-01

Matthew Arnold, 19th century English poet, literary critic and school inspector, felt that each age had to determine that philosophy that was most adequate to its own concerns and contexts. This study looks at the influence that Matthew Arnold had on John Dewey and attempts to fashion a philosophy of education that is adequate for our own…

Social influence and the Matthew mechanism: The case of an artificial cultural market

NASA Astrophysics Data System (ADS)

Bask, Miia; Bask, Mikael

2014-10-01

We show that the Matthew effect, or Matthew mechanism, was present in the artificial cultural market Music Lab in one-fourth of the “worlds” when social influence between individuals was allowed, whereas this effect was not present in the “world” that disallowed social influence between individuals. We also sketch on a class of social network models, derived from social influence theory, that may generate the Matthew effect. Thus, we propose a theoretical framework that may explain why the most popular songs could be much more popular, and the least popular songs could be much less popular, than when disallowing social influence between individuals.

Smart Phones: Platform Enabling Modular, Chemical, Biological, and Explosives Sensing

DTIC Science & Technology

2013-07-01

Smart phones: Platform Enabling Modular, Chemical, Biological, and Explosives Sensing by Amethist S. Finch , Matthew Coppock, Justin R...Chemical, Biological, and Explosives Sensing Amethist S. Finch , Matthew Coppock, Justin R. Bickford, Marvin A. Conn, Thomas J. Proctor, and...Explosives Sensing 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Amethist S. Finch , Matthew Coppock, Justin R

Case Report: Rhabdomyolysis in Service Member Following SERE Physical Training

DTIC Science & Technology

2017-09-19

Member following SERE physical training. Sb. GRANT NUMBER Sc. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER Capt Matthew A Pombo Se. TASK...NOTES 14. ABSTRACT Case Report: Rhabdomyolysis in Service Member following SERE physical training. Authors: Matthew A. Pombo, DO (Capt, USAF...in Service Member following SERE physical training. Authors: Matthew A. Pombo, DO (Capt, USAF); Dwaipayan Chakraborti, MD (MAJ, USA); Joseph Marcus

A Comparison of Electrolytic Capacitors and Supercapacitors for Piezo-Based Energy Harvesting

DTIC Science & Technology

2013-07-01

A Comparison of Electrolytic Capacitors and Supercapacitors for Piezo-Based Energy Harvesting by Matthew H. Ervin, Carlos M. Pereira, John R...Capacitors and Supercapacitors for Piezo-Based Energy Harvesting Matthew H. Ervin Sensors and Electronic Devices Directorate, ARL Carlos M. Pereira... Supercapacitors for Piezo-Based Energy Harvesting 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Matthew H

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Beach erosion caused by Hurricane Matthew is visible along the Atlantic shoreline at NASA’s Kennedy Space Center in Florida. Although some sections of shoreline suffered erosion, recently restored portions of beach fared well. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion.

MicroRNAfold: pre-microRNA secondary structure prediction based on modified NCM model with thermodynamics-based scoring strategy.

PubMed

Han, Dianwei; Zhang, Jun; Tang, Guiliang

2012-01-01

An accurate prediction of the pre-microRNA secondary structure is important in miRNA informatics. Based on a recently proposed model, nucleotide cyclic motifs (NCM), to predict RNA secondary structure, we propose and implement a Modified NCM (MNCM) model with a physics-based scoring strategy to tackle the problem of pre-microRNA folding. Our microRNAfold is implemented using a global optimal algorithm based on the bottom-up local optimal solutions. Our experimental results show that microRNAfold outperforms the current leading prediction tools in terms of True Negative rate, False Negative rate, Specificity, and Matthews coefficient ratio.

Cloning, overexpression, purification and preliminary X-ray analysis of a feast/famine regulatory protein (Rv2779c) from Mycobacterium tuberculosis H37Rv.

PubMed

Dey, Abhishek; Ramachandran, Ravishankar

2014-01-01

Rv2779c from Mycobacterium tuberculosis is a feast/famine regulatory protein. This class of proteins are also known as the leucine-responsive regulatory protein/asparagine synthase C family (Lrp/AsnC) of transcriptional regulators and are known to be involved in various metabolic processes in bacteria and fungi. They contain a RAM (regulator of amino-acid metabolism) domain that is rarely found in humans and acts as the oligomerization domain. Since the oligomeric status is often linked to the particular functional role in these proteins, binding of ligands to the domain can elicit specific functional responses. Full-length Rv2779c corresponding to a molecular mass of 19.8 kDa and 179 residues was cloned and purified to homogeneity following transformation into Escherichia coli C41 (DE3) cells. Crystals were grown by vapour diffusion using the hanging-drop method. Diffraction data extending to 2.8 Å resolution were collected from a single crystal that belonged to space group P2(1)2(1)2, with unit-cell parameters a = 99.6, b = 146.0, c = 49.9 Å. Matthews coefficient (VM) calculations suggest that four molecules are present in the asymmetric unit, corresponding to a solvent content of ∼46%. Molecular-replacement calculations using the crystal structure of a homologue, Rv3291c, as the search model gave an unambiguous solution corresponding to four subunits in the asymmetric unit.

An Automatic Assessment System of Diabetic Foot Ulcers Based on Wound Area Determination, Color Segmentation, and Healing Score Evaluation.

PubMed

Wang, Lei; Pedersen, Peder C; Strong, Diane M; Tulu, Bengisu; Agu, Emmanuel; Ignotz, Ron; He, Qian

2015-08-07

For individuals with type 2 diabetes, foot ulcers represent a significant health issue. The aim of this study is to design and evaluate a wound assessment system to help wound clinics assess patients with foot ulcers in a way that complements their current visual examination and manual measurements of their foot ulcers. The physical components of the system consist of an image capture box, a smartphone for wound image capture and a laptop for analyzing the wound image. The wound image assessment algorithms calculate the overall wound area, color segmented wound areas, and a healing score, to provide a quantitative assessment of the wound healing status both for a single wound image and comparisons of subsequent images to an initial wound image. The system was evaluated by assessing foot ulcers for 12 patients in the Wound Clinic at University of Massachusetts Medical School. As performance measures, the Matthews correlation coefficient (MCC) value for the wound area determination algorithm tested on 32 foot ulcer images was .68. The clinical validity of our healing score algorithm relative to the experienced clinicians was measured by Krippendorff's alpha coefficient (KAC) and ranged from .42 to .81. Our system provides a promising real-time method for wound assessment based on image analysis. Clinical comparisons indicate that the optimized mean-shift-based algorithm is well suited for wound area determination. Clinical evaluation of our healing score algorithm shows its potential to provide clinicians with a quantitative method for evaluating wound healing status. © 2015 Diabetes Technology Society.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Plant debris caused by Hurricane Matthew is strewn across the dune line along the Atlantic shoreline at NASA’s Kennedy Space Center in Florida. Although some sections of shoreline suffered erosion, recently restored portions of beach fared well. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion.

NASA AIRS Examines Hurricane Matthew Cloud Top Temperatures

NASA Image and Video Library

2016-10-07

At 11:29 p.m. PDT on Oct. 6 (2:29 a.m. EDT on Oct. 7), NASA's Atmospheric Infrared Sounder (AIRS) instrument on NASA's Aqua satellite produced this false-color infrared image of Matthew as the storm moved up Florida's central coast. The image shows the temperature of Matthew's cloud tops or the surface of Earth in cloud-free regions, with the most intense thunderstorms shown in purples and blues. http://photojournal.jpl.nasa.gov/catalog/PIA21097

Hurricane Matthew Hits Haiti

NASA Image and Video Library

2017-12-08

Read more from: go.nasa.gov/2duxEeZ On October 4, 2016, Hurricane Matthew made landfall on southwestern Haiti as a category-4 storm—the strongest storm to hit the Caribbean nation in more than 50 years. Just hours after landfall, the Moderate Resolution Imaging Spectroradiometer (MODIS) on NASA’s Terra satellite acquired this natural-color image. At the time, Matthew had top sustained winds of about 230 kilometers (145 miles) per hour. Earlier on October 4, temperature data collected by MODIS on NASA’s Aqua satellite revealed that the cloud tops around Matthew were very cold (at least -57° Celsius, or -70° Fahrenheit). Cold cloud tops are known to produce heavy rainfall. The National Hurricane Center called for 380 to 500 millimeters (15 to 20 inches) of rain in Southern Haiti and in the southwestern Dominican Republic. The northward movement of the storm should bring the center of Matthew over eastern Cuba late on October 4. Dangerous conditions can extend far beyond a storm’s center. According to National Hurricane Center forecasters, Matthew is “likely to produce devastating impacts from storm surge, extreme winds, heavy rains, flash floods, and/or mudslides in portions of the watch and warning areas in Haiti, Cuba, and the Bahamas.” NASA Earth Observatory image by Joshua Stevens, using MODIS data from the Land Atmosphere Near real-time Capability for EOS (LANCE). Caption by Kathryn Hansen.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A construction trailer damaged by Hurricane Matthew is seen in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Roofing materials, blown loose by Hurricane Matthew, are visible on the ground below the deck of the Beach House at NASA’s Kennedy Space Center in Florida. Members of the Disaster Assessment and Recovery Team (DART) are working on repairs to the facility following Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

An ice dispenser damaged by Hurricane Matthew is seen in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Roofing materials, blown loose by Hurricane Matthew, lie on the ground behind the Beach House at NASA’s Kennedy Space Center in Florida. Members of the Disaster Assessment and Recovery Team (DART) are working on repairs to the facility following Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Chaotic Particle Swarm Optimization with Mutation for Classification

PubMed Central

Assarzadeh, Zahra; Naghsh-Nilchi, Ahmad Reza

2015-01-01

In this paper, a chaotic particle swarm optimization with mutation-based classifier particle swarm optimization is proposed to classify patterns of different classes in the feature space. The introduced mutation operators and chaotic sequences allows us to overcome the problem of early convergence into a local minima associated with particle swarm optimization algorithms. That is, the mutation operator sharpens the convergence and it tunes the best possible solution. Furthermore, to remove the irrelevant data and reduce the dimensionality of medical datasets, a feature selection approach using binary version of the proposed particle swarm optimization is introduced. In order to demonstrate the effectiveness of our proposed classifier, mutation-based classifier particle swarm optimization, it is checked out with three sets of data classifications namely, Wisconsin diagnostic breast cancer, Wisconsin breast cancer and heart-statlog, with different feature vector dimensions. The proposed algorithm is compared with different classifier algorithms including k-nearest neighbor, as a conventional classifier, particle swarm-classifier, genetic algorithm, and Imperialist competitive algorithm-classifier, as more sophisticated ones. The performance of each classifier was evaluated by calculating the accuracy, sensitivity, specificity and Matthews's correlation coefficient. The experimental results show that the mutation-based classifier particle swarm optimization unequivocally performs better than all the compared algorithms. PMID:25709937

Discrimination of Active and Weakly Active Human BACE1 Inhibitors Using Self-Organizing Map and Support Vector Machine.

PubMed

Li, Hang; Wang, Maolin; Gong, Ya-Nan; Yan, Aixia

2016-01-01

β-secretase (BACE1) is an aspartyl protease, which is considered as a novel vital target in Alzheimer`s disease therapy. We collected a data set of 294 BACE1 inhibitors, and built six classification models to discriminate active and weakly active inhibitors using Kohonen's Self-Organizing Map (SOM) method and Support Vector Machine (SVM) method. Each molecular descriptor was calculated using the program ADRIANA.Code. We adopted two different methods: random method and Self-Organizing Map method, for training/test set split. The descriptors were selected by F-score and stepwise linear regression analysis. The best SVM model Model2C has a good prediction performance on test set with prediction accuracy, sensitivity (SE), specificity (SP) and Matthews correlation coefficient (MCC) of 89.02%, 90%, 88%, 0.78, respectively. Model 1A is the best SOM model, whose accuracy and MCC of the test set were 94.57% and 0.98, respectively. The lone pair electronegativity and polarizability related descriptors importantly contributed to bioactivity of BACE1 inhibitor. The Extended-Connectivity Finger-Prints_4 (ECFP_4) analysis found some vitally key substructural features, which could be helpful for further drug design research. The SOM and SVM models built in this study can be obtained from the authors by email or other contacts.

Crystal structure of the kinase domain of human protein tyrosine kinase 6 (PTK6) at 2.33 Å resolution.

PubMed

Thakur, Manish Kumar; Kumar, Amit; Birudukota, Swarnakumari; Swaminathan, Srinivasan; Tyagi, Rajiv; Gosu, Ramachandraiah

2016-09-16

Human Protein tyrosine kinase 6 (PTK6) (EC:2.7.10.2), also known as the breast tumor kinase (BRK), is an intracellular non-receptor Src-related tyrosine kinase expressed in a majority of human breast tumors and breast cancer cell lines, but its expression is low or completely absent in normal mammary glands. In the recent past, several studies have suggested that PTK6 is a potential therapeutic target in cancer. To understand its structural and functional properties, the PTK6 kinase domain (PTK6-KD) gene was cloned, overexpressed in a baculo-insect cell system, purified and crystallized at room temperature. X-ray diffraction data to 2.33 Å resolution was collected on a single PTK6-KD crystal, which belonged to the triclinic space group P1. The Matthews coefficient calculation suggested the presence of four protein molecules per asymmetric unit, with a solvent content of ∼50%.The structure has been solved by molecular replacement and crystal structure data submitted to the protein data bank under the accession number 5D7V. This is the first report of apo PTK6-KD structure crystallized in DFG-in and αC-helix-out conformation. Copyright © 2016 Elsevier Inc. All rights reserved.

Purification, crystallization and preliminary X-ray analysis of phycocyanin and phycoerythrin from Porphyra yezoensis Ueda

PubMed Central

Cai, Chuner; Wu, Lian; Li, Chunxia; He, Peimin; Li, Jie; Zhou, Jiahai

2011-01-01

Porphyra yezoensis is one of the most important and widely cultured seaweeds in China. Phycobiliproteins exhibit excellent spectroscopic properties and play versatile roles in the biomedical, food, cosmetics and chemical synthetic dye industries. Here, the purification and crystallization of phycoerythrin and phycocyanin, two phycobiliproteins extracted from P. yezoensis, are described. Using a novel protocol including co-precipitation with ammonium sulfate and hydroxyapatite column chromatography, both phycobiliproteins were produced on a large scale with improved quality and yield compared with those previously reported. Native PAGE analysis indicated that phycoerythrin and phycocyanin exist as (αβ)3 heterohexamers in solution. The crystals of phycoerythrin diffracted to 2.07 Å resolution and belonged to space group R3. The unit-cell parameters referred to hexagonal axes are a = b = 187.7, c = 59.7 Å, with nine (αβ)2 heterotetramers per unit cell. The crystals of phycocyanin diffracted to 2.70 Å resolution in space group P21. Matthews coefficient analysis shows that 10–19 (αβ) heterodimers of phycocyanin in the asymmetric unit would be reasonable. A self-rotation function calculation clarified this ambiguity and indicated that 12 (αβ) heterodimers of phycocyanin are assembled in the asymmetric unit. PMID:21543866

Crystallization and preliminary X-ray analysis of a novel Kunitz-type kallikrein inhibitor from Bauhinia bauhinioides

PubMed Central

Navarro, Marcos Vicente de A. S.; Vierira, Débora F.; Nagem, Ronaldo A. P.; de Araújo, Ana Paula U.; Oliva, Maria Luiza V.; Garratt, Richard C.

2005-01-01

A Kunitz-type protease inhibitor (BbKI) found in Bauhinia bauhinioides seeds has been overexpressed in Escherichia coli and crystallized at 293 K using PEG 4000 as the precipitant. X-ray diffraction data have been collected to 1.87 Å resolution using an in-house X-ray generator. The crystals of the recombinant protein (rBbKI) belong to the orthorhombic space group P212121, with unit-cell parameters a = 46.70, b = 64.14, c = 59.24 Å. Calculation of the Matthews coefficient suggests the presence of one monomer of rBbKI in the asymmetric unit, with a corresponding solvent content of 51% (V M = 2.5 Å3 Da−1). Iodinated crystals were prepared and a derivative data set was also collected at 2.1 Å resolution. Crystals soaked for a few seconds in a cryogenic solution containing 0.5 M NaI were found to be reasonably isomorphous to the native crystals. Furthermore, the presence of iodide anions could be confirmed in the NaI-derivatized crystal. Data sets from native and derivative crystals are being evaluated for use in crystal structure determination by means of the SIRAS (single isomorphous replacement with anomalous scattering) method. PMID:16511193

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

G Deb; K Boeshanes; W Idler

Lipoxygenases are a family of nonheme iron-containing dioxygenases. An Escherichia coli expression system producing the bacterial chaperones GroES and GroEL was engineered and successfully used to produce large quantities of recombinant human 12R-LOX (LOXR; MW 80.34 kDa; 701 amino-acid residues). The co-overproduction of the two chaperones with 12R-LOX resulted in increased solubility of 12R-LOX and allowed the purification of milligram amounts of active enzyme for structural studies by X-ray diffraction. The lipoxygenase protein was purified on an affinity column and a gel-filtration column with chaperone protein (MW 57.16 kDa). The LOXR-chaperone complex was crystallized with ligand by the hanging-drop vapor-diffusionmore » method using 1.5 M ammonium hydrogen phosphate as precipitant. The crystals belonged to the monoclinic system, space group P2{sub 1}, with unit-cell parameters a = 138.97, b = 266.11, c = 152.26 {angstrom}, {beta} = 101.07{sup o}. Based on the calculated Matthews coefficient (3.1 {angstrom}3 Da{sup -1}), it is estimated that one molecule of LOXR complexed with two molecules of chaperone is present in the asymmetric unit of the crystal lattice. X-ray diffraction data were collected to 4 {angstrom} resolution using synchrotron radiation.« less

Matthew Andersen d/b/a Andersen Painting Information Sheet

EPA Pesticide Factsheets

Matthew Andersen d/b/a Andersen Painting (the Company) is located in Omaha, Nebraska. The settlement involves renovation activities conducted on a property constructed prior to 1978, located in Bellevue, Nebraska.

Analysis of the Impact of Realistic Wind Size Parameter on the Delft3D Model

NASA Astrophysics Data System (ADS)

Washington, M. H.; Kumar, S.

2017-12-01

The wind size parameter, which is the distance from the center of the storm to the location of the maximum winds, is currently a constant in the Delft3D model. As a result, the Delft3D model's output prediction of the water levels during a storm surge are inaccurate compared to the observed data. To address these issues, an algorithm to calculate a realistic wind size parameter for a given hurricane was designed and implemented using the observed water-level data for Hurricane Matthew. A performance evaluation experiment was conducted to demonstrate the accuracy of the model's prediction of water levels using the realistic wind size input parameter compared to the default constant wind size parameter for Hurricane Matthew, with the water level data observed from October 4th, 2016 to October 9th, 2016 from National Oceanic and Atmospheric Administration (NOAA) as a baseline. The experimental results demonstrate that the Delft3D water level output for the realistic wind size parameter, compared to the default constant size parameter, matches more accurately with the NOAA reference water level data.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A construction trailer damaged by Hurricane Matthew is seen in front of the Mobile Launcher within the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Hurricane Matthew tore away a section of wall on a support building in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A hole caused by Hurricane Matthew is visible in a section of door on the Vehicle Assembly Building at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A broken window caused by Hurricane Matthew is seen inside a support building in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Siding damage caused by Hurricane Matthew is seen inside a support building in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A small staircase, toppled and relocated by Hurricane Matthew, is seen in front of the Vehicle Assembly Building at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Ceiling and furniture damage caused by Hurricane Matthew is seen inside a support building in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A construction helmet and staircase, both relocated by Hurricane Matthew, is seen in front of the Vehicle Assembly Building at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability.

PubMed

Lopes, Julio Cesar Dias; Dos Santos, Fábio Mendes; Martins-José, Andrelly; Augustyns, Koen; De Winter, Hans

2017-01-01

A new metric for the evaluation of model performance in the field of virtual screening and quantitative structure-activity relationship applications is described. This metric has been termed the power metric and is defined as the fraction of the true positive rate divided by the sum of the true positive and false positive rates, for a given cutoff threshold. The performance of this metric is compared with alternative metrics such as the enrichment factor, the relative enrichment factor, the receiver operating curve enrichment factor, the correct classification rate, Matthews correlation coefficient and Cohen's kappa coefficient. The performance of this new metric is found to be quite robust with respect to variations in the applied cutoff threshold and ratio of the number of active compounds to the total number of compounds, and at the same time being sensitive to variations in model quality. It possesses the correct characteristics for its application in early-recognition virtual screening problems.

Matthew Reynolds | NREL

Science.gov Websites

food science. Matthew's research at NREL is focused on applying uncertainty quantification techniques . Research Interests Uncertainty quantification Computational multilinear algebra Approximation theory of and the Canonical Tensor Decomposition, Journal of Computational Physics (2017) Randomized Alternating

Publications - GMC 346 | Alaska Division of Geological & Geophysical

Science.gov Websites

'-4357.7') in Milne Point Unit SB #B-02 well Authors: Lowe, Steve, and Matthews, Susan Publication Date Bibliographic Reference Lowe, Steve, and Matthews, Susan, 2007, Palynological data package for cored Ugnu

The public health planners' perfect storm: Hurricane Matthew and Zika virus.

PubMed

Ahmed, Qanta A; Memish, Ziad A

Hurricane Matthew threatened to be one of the most powerful Hurricanes to hit the United States in a century. Fortunately, it avoided making landfall on Florida, the eye of the Hurricane remaining centered 40 miles off the Florida coast. Even so it has resulted in over $7 Billion USD in damage according to initial estimates with much of the damage ongoing in severe flooding. Response to and recovery from Hurricane Matthew challenged Florida's public health services and resources just as emergency Zika-specific congressional funding to combat Zika outbreaks in Florida had become available. Hurricanes can disrupt the urban environment in a way that increases the likelihood of vector-borne illnesses and their aftermath can severely strain the very infectious disease and infection control academe needed to combat vector-borne outbreaks. This commentary attempts to examine the challenges posed by Hurricane Matthew in Florida's efforts to contain Zika. Copyright © 2016 Elsevier Ltd. All rights reserved.

The Effect of Metformin and Standard Therapy Versus Standard Therapy Alone in Nondiabetic Patients with Insulin Resistance and Nonalcoholic Steatohepatitis (NASH): A Pilot Trial

DTIC Science & Technology

2009-01-01

histology in nondiabetic patients with insulin resistance and NASH. Decrease in BMI through diet and exercise significantly improved HOMA - IR scores, serum...BMI through diet and exercise significantly improved HOMA - IR scores, serum aminotransferases and liver histology. 15. SUBJECT TERMS 16. SECURITY...insulin resistance (or HOMA - IR ) score was calculated using the formula: fasting insulin (mIU/ml) fasting glu- cose (mg/dl)/405 [Matthews et al. 1985

Prediction of glutathionylation sites in proteins using minimal sequence information and their experimental validation.

PubMed

Pal, Debojyoti; Sharma, Deepak; Kumar, Mukesh; Sandur, Santosh K

2016-09-01

S-glutathionylation of proteins plays an important role in various biological processes and is known to be protective modification during oxidative stress. Since, experimental detection of S-glutathionylation is labor intensive and time consuming, bioinformatics based approach is a viable alternative. Available methods require relatively longer sequence information, which may prevent prediction if sequence information is incomplete. Here, we present a model to predict glutathionylation sites from pentapeptide sequences. It is based upon differential association of amino acids with glutathionylated and non-glutathionylated cysteines from a database of experimentally verified sequences. This data was used to calculate position dependent F-scores, which measure how a particular amino acid at a particular position may affect the likelihood of glutathionylation event. Glutathionylation-score (G-score), indicating propensity of a sequence to undergo glutathionylation, was calculated using position-dependent F-scores for each amino-acid. Cut-off values were used for prediction. Our model returned an accuracy of 58% with Matthew's correlation-coefficient (MCC) value of 0.165. On an independent dataset, our model outperformed the currently available model, in spite of needing much less sequence information. Pentapeptide motifs having high abundance among glutathionylated proteins were identified. A list of potential glutathionylation hotspot sequences were obtained by assigning G-scores and subsequent Protein-BLAST analysis revealed a total of 254 putative glutathionable proteins, a number of which were already known to be glutathionylated. Our model predicted glutathionylation sites in 93.93% of experimentally verified glutathionylated proteins. Outcome of this study may assist in discovering novel glutathionylation sites and finding candidate proteins for glutathionylation.

Markovian negentropies in bioinformatics. 1. A picture of footprints after the interaction of the HIV-1 Psi-RNA packaging region with drugs.

PubMed

Díaz, Humberto González; de Armas, Ronal Ramos; Molina, Reinaldo

2003-11-01

Many experts worldwide have highlighted the potential of RNA molecules as drug targets for the chemotherapeutic treatment of a range of diseases. In particular, the molecular pockets of RNA in the HIV-1 packaging region have been postulated as promising sites for antiviral action. The discovery of simpler methods to accurately represent drug-RNA interactions could therefore become an interesting and rapid way to generate models that are complementary to docking-based systems. The entropies of a vibrational Markov chain have been introduced here as physically meaningful descriptors for the local drug-nucleic acid complexes. A study of the interaction of the antibiotic Paromomycin with the packaging region of the RNA present in type-1 HIV has been carried out as an illustrative example of this approach. A linear discriminant function gave rise to excellent discrimination among 80.13% of interacting/non-interacting sites. More specifically, the model classified 36/45 nucleotides (80.0%) that interacted with paromomycin and, in addition, 85/106 (80.2%) footprinted (non-interacting) sites from the RNA viral sequence were recognized. The model showed a high Matthews' regression coefficient (C = 0.64). The Jackknife method was also used to assess the stability and predictability of the model by leaving out adenines, C, G, or U. Matthews' coefficients and overall accuracies for these approaches were between 0.55 and 0.68 and 75.8 and 82.7, respectively. On the other hand, a linear regression model predicted the local binding affinity constants between a specific nucleotide and the aforementioned antibiotic (R2 = 0.83,Q2 = 0.825). These kinds of models may play an important role either in the discovery of new anti-HIV compounds or in the elucidation of their mode of action. On request from the corresponding author (humbertogd@cbq.uclv.edu.cu or humbertogd@navegalia.com).

ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches.

PubMed

Sharma, Ashok K; Srivastava, Gopal N; Roy, Ankita; Sharma, Vineet K

2017-01-01

The experimental methods for the prediction of molecular toxicity are tedious and time-consuming tasks. Thus, the computational approaches could be used to develop alternative methods for toxicity prediction. We have developed a tool for the prediction of molecular toxicity along with the aqueous solubility and permeability of any molecule/metabolite. Using a comprehensive and curated set of toxin molecules as a training set, the different chemical and structural based features such as descriptors and fingerprints were exploited for feature selection, optimization and development of machine learning based classification and regression models. The compositional differences in the distribution of atoms were apparent between toxins and non-toxins, and hence, the molecular features were used for the classification and regression. On 10-fold cross-validation, the descriptor-based, fingerprint-based and hybrid-based classification models showed similar accuracy (93%) and Matthews's correlation coefficient (0.84). The performances of all the three models were comparable (Matthews's correlation coefficient = 0.84-0.87) on the blind dataset. In addition, the regression-based models using descriptors as input features were also compared and evaluated on the blind dataset. Random forest based regression model for the prediction of solubility performed better ( R 2 = 0.84) than the multi-linear regression (MLR) and partial least square regression (PLSR) models, whereas, the partial least squares based regression model for the prediction of permeability (caco-2) performed better ( R 2 = 0.68) in comparison to the random forest and MLR based regression models. The performance of final classification and regression models was evaluated using the two validation datasets including the known toxins and commonly used constituents of health products, which attests to its accuracy. The ToxiM web server would be a highly useful and reliable tool for the prediction of toxicity, solubility, and permeability of small molecules.

ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches

PubMed Central

Sharma, Ashok K.; Srivastava, Gopal N.; Roy, Ankita; Sharma, Vineet K.

2017-01-01

The experimental methods for the prediction of molecular toxicity are tedious and time-consuming tasks. Thus, the computational approaches could be used to develop alternative methods for toxicity prediction. We have developed a tool for the prediction of molecular toxicity along with the aqueous solubility and permeability of any molecule/metabolite. Using a comprehensive and curated set of toxin molecules as a training set, the different chemical and structural based features such as descriptors and fingerprints were exploited for feature selection, optimization and development of machine learning based classification and regression models. The compositional differences in the distribution of atoms were apparent between toxins and non-toxins, and hence, the molecular features were used for the classification and regression. On 10-fold cross-validation, the descriptor-based, fingerprint-based and hybrid-based classification models showed similar accuracy (93%) and Matthews's correlation coefficient (0.84). The performances of all the three models were comparable (Matthews's correlation coefficient = 0.84–0.87) on the blind dataset. In addition, the regression-based models using descriptors as input features were also compared and evaluated on the blind dataset. Random forest based regression model for the prediction of solubility performed better (R2 = 0.84) than the multi-linear regression (MLR) and partial least square regression (PLSR) models, whereas, the partial least squares based regression model for the prediction of permeability (caco-2) performed better (R2 = 0.68) in comparison to the random forest and MLR based regression models. The performance of final classification and regression models was evaluated using the two validation datasets including the known toxins and commonly used constituents of health products, which attests to its accuracy. The ToxiM web server would be a highly useful and reliable tool for the prediction of toxicity, solubility, and permeability of small molecules. PMID:29249969

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A damaged construction trailer and several pieces of associated debris, aftermath of Hurricane Matthew, are seen in front of the Mobile Launcher in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

A damaged construction trailer and several pieces of associated debris, aftermath of Hurricane Matthew, are seen near the Mobile Launcher in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Damaged construction trailers and several pieces of associated debris, aftermath of Hurricane Matthew, are seen in front of the Mobile Launcher in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs are in progress at various structures and facilities across the spaceport, part of the ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Two-dimensional electronic spectra of the photosynthetic apparatus of green sulfur bacteria

NASA Astrophysics Data System (ADS)

Kramer, Tobias; Rodriguez, Mirta

2017-03-01

Advances in time resolved spectroscopy have provided new insight into the energy transmission in natural photosynthetic complexes. Novel theoretical tools and models are being developed in order to explain the experimental results. We provide a model calculation for the two-dimensional electronic spectra of Cholorobaculum tepidum which correctly describes the main features and transfer time scales found in recent experiments. From our calculation one can infer the coupling of the antenna chlorosome with the environment and the coupling between the chlorosome and the Fenna-Matthews-Olson complex. We show that environment assisted transport between the subunits is the required mechanism to reproduce the experimental two-dimensional electronic spectra.

Expression, purification, crystallization and preliminary X-ray studies of Vibrio cholerae pseudopilin EpsH

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

Raghunathan, Kannan; Vago, Frank S.; Ball, Terry

2010-01-12

EpsH is a minor pseudopilin protein of the Vibrio cholerae type II secretion system. A truncated form of EpsH with a C-terminal noncleavable His tag was constructed and expressed in Escherichia coli, purified and crystallized by sitting-drop vapor diffusion. A complete data set was collected to 1.71 {angstrom} resolution. The crystals belonged to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 53.39, b = 71.11, c = 84.64 {angstrom}. There were two protein molecules in the asymmetric unit, which gave a Matthews coefficient V{sub M} of 2.1 {angstrom}{sup 3} Da{sup -1}, corresponding to 41.5% solvent content.

Chain mapping approach of Hamiltonian for FMO complex using associated, generalized and exceptional Jacobi polynomials

NASA Astrophysics Data System (ADS)

Mahdian, M.; Arjmandi, M. B.; Marahem, F.

2016-06-01

The excitation energy transfer (EET) in photosynthesis complex has been widely investigated in recent years. However, one of the main problems is simulation of this complex under realistic condition. In this paper by using the associated, generalized and exceptional Jacobi polynomials, firstly, we introduce the spectral density of Fenna-Matthews-Olson (FMO) complex. Afterward, we obtain a map that transforms the Hamiltonian of FMO complex as an open quantum system to a one-dimensional chain of oscillatory modes with only nearest neighbor interaction in which the system is coupled only to first mode of chain. The frequency and coupling strength of each mode can be analytically obtained from recurrence coefficient of mentioned orthogonal polynomials.

Hurricane Matthew over Haiti seen by NASA MISR

NASA Image and Video Library

2016-10-04

On the morning of October 4, 2016, Hurricane Matthew passed over the island nation of Haiti. A Category 4 storm, it made landfall around 7 a.m. local time (5 a.m. PDT/8 a.m. EDT) with sustained winds over 145 mph. This is the strongest hurricane to hit Haiti in over 50 years. On October 4, at 10:30 a.m. local time (8:30 a.m. PDT/11:30 a.m. EDT), the Multi-angle Imaging SpectroRadiometer (MISR) instrument aboard NASA's Terra satellite passed over Hurricane Matthew. This animation was made from images taken by MISR's downward-pointing (nadir) camera is 235 miles (378 kilometers) across, which is much narrower than the massive diameter of Matthew, so only the hurricane's eye and a portion of the storm's right side are visible. Haiti is completely obscured by Matthew's clouds, but part of the Bahamas is visible to the north. Several hot towers are visible within the central part of the storm, and another at the top right of the image. Hot towers are enormous thunderheads that punch through the tropopause (the boundary between the lowest layer of the atmosphere, the troposphere, and the next level, the stratosphere). The rugged topography of Haiti causes uplift within the storm, generating these hot towers and fueling even more rain than Matthew would otherwise dump on the country. MISR has nine cameras fixed at different angles, which capture images of the same point on the ground within about seven minutes. This animation was created by blending images from these nine cameras. The change in angle between the images causes a much larger motion from south to north than actually exists, but the rotation of the storm is real motion. From this animation, you can get an idea of the incredible height of the hot towers, especially the one to the upper right. The counter-clockwise rotation of Matthew around its closed (cloudy) eye is also visible. These data were acquired during Terra orbit 89345. An animation is available at http://photojournal.jpl.nasa.gov/catalog/PIA21070

76 FR 7584 - Matthews International Corporation, Bronze Division, Kingwood, WV; Notice of Affirmative...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-10

... DEPARTMENT OF LABOR Employment and Training Administration [TA-W-72,953] Matthews International Corporation, Bronze Division, Kingwood, WV; Notice of Affirmative Determination Regarding Application for.... Conclusion After careful review of the application, I conclude that the claim is of sufficient weight to...

Matthew Arnold and Minimal Competency Testing.

ERIC Educational Resources Information Center

Tuman, Myron C.

1979-01-01

Presents arguments by Robert Lowe and Matthew Arnold on the 19th century British "Payment by Results" Plan, whereby schools received funds for students who passed minimal competency tests. Emphasizes that the Victorian experience produced acrimonious teachers with low morale and encourages contemporary minimal testing advocates not to…

Quantitative and empirical demonstration of the Matthew effect in a study of career longevity

PubMed Central

Petersen, Alexander M.; Jung, Woo-Sung; Yang, Jae-Suk; Stanley, H. Eugene

2011-01-01

The Matthew effect refers to the adage written some two-thousand years ago in the Gospel of St. Matthew: “For to all those who have, more will be given.” Even two millennia later, this idiom is used by sociologists to qualitatively describe the dynamics of individual progress and the interplay between status and reward. Quantitative studies of professional careers are traditionally limited by the difficulty in measuring progress and the lack of data on individual careers. However, in some professions, there are well-defined metrics that quantify career longevity, success, and prowess, which together contribute to the overall success rating for an individual employee. Here we demonstrate testable evidence of the age-old Matthew “rich get richer” effect, wherein the longevity and past success of an individual lead to a cumulative advantage in further developing his or her career. We develop an exactly solvable stochastic career progress model that quantitatively incorporates the Matthew effect and validate our model predictions for several competitive professions. We test our model on the careers of 400,000 scientists using data from six high-impact journals and further confirm our findings by testing the model on the careers of more than 20,000 athletes in four sports leagues. Our model highlights the importance of early career development, showing that many careers are stunted by the relative disadvantage associated with inexperience. PMID:21173276

Excitonic Energy Landscape of the Y16F Mutant of the Chlorobium tepidum Fenna-Matthews-Olson (FMO) Complex: High Resolution Spectroscopic and Modeling Studies.

PubMed

Khmelnitskiy, Anton; Saer, Rafael G; Blankenship, Robert E; Jankowiak, Ryszard

2018-04-12

We report high-resolution (low-temperature) absorption, emission, and nonresonant/resonant hole-burned (HB) spectra and results of excitonic calculations using a non-Markovian reduced density matrix theory (with an improved algorithm for parameter optimization in heterogeneous samples) obtained for the Y16F mutant of the Fenna-Matthews-Olson (FMO) trimer from the green sulfur bacterium Chlorobium tepidum. We show that the Y16F mutant is a mixture of FMO complexes with three independent low-energy traps (located near 817, 821, and 826 nm), in agreement with measured composite emission and HB spectra. Two of these traps belong to mutated FMO subpopulations characterized by significantly modified low-energy excitonic states. Hamiltonians for the two major subpopulations (Sub 821 and Sub 817 ) provide new insight into extensive changes induced by the single-point mutation in the vicinity of BChl 3 (where tyrosine Y16 was replaced with phenylalanine F16). The average decay time(s) from the higher exciton state(s) in the Y16F mutant depends on frequency and occurs on a picosecond time scale.

Operationalization of Burnout.

ERIC Educational Resources Information Center

Matthews, Doris B.

This study was designed to develop instruments to measure employee burnout. The Matthews Burnout Scale for Employees is a 50-item self-report measure. The Matthews Burnout Scale for Supervisors is a 50-item scale for use in evaluating employee burnout. Content-based items were tested for construct validity with a group of employees, and their…

76 FR 9381 - Notice of Availability of Interim Staff Guidance Documents for Spent Fuel Storage Casks

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-17

.... FOR FURTHER INFORMATION CONTACT: Matthew Gordon, Structural Mechanics and Materials Branch, Division... a fee. Comments and questions on ISG-23 should be directed to Matthew Gordon, Structural Mechanics..., 2011. For the U.S. Nuclear Regulatory Commission. Michele Sampson, Acting Chief, Structural Mechanics...

Reducing the Matthew Effect: Lessons from the "ExCELL" Head Start Intervention

ERIC Educational Resources Information Center

Hindman, Annemarie H.; Erhart, Amber C.; Wasik, Barbara A.

2012-01-01

Evidence shows that the Matthew effect is a persistent problem among early education interventions. The current study examined the degree to which the "ExCELL" ("Ex"ceptional "C"oaching for "E"arly "L"anguage and "L"iteracy) language and literacy professional development intervention for…

JPL HAMSR Takes Hurricane Matthew Temperature

NASA Image and Video Library

2016-10-07

JPL's High-Altitude Monolithic Microwave Integrated Circuit Sounding Radiometer (HAMSR) instrument captured this look inside Hurricane Matthew's spiral clouds on Oct. 7, 2016, flying on a NASA Global Hawk unmanned aircraft. Red colors show cloud bands without precipitation; blues show rain bands. http://photojournal.jpl.nasa.gov/catalog/PIA21093

Purification, crystallization and preliminary X-ray diffraction analysis of saxthrombin, a thrombin-like enzyme from Gloydius saxatilis venom

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

Wei, Wenqing; Zhao, Wei; Key Laboratory of Structural Biology, Chinese Academy of Sciences, 96 Jinzhai Road, Hefei, Anhui 230027

2007-08-01

The thrombin-like enzyme saxthrombin has been purified from G. saxatilis snake venom. Crystallization conditions were found and a data set was obtained to 1.43 Å. The snake-venom thrombin-like enzymes (SVTLEs) are a class of serine proteinases that show fibrinogen-clotting and esterolytic activities. Most TLEs convert fibrinogen to fibrin by releasing either fibrinopeptide A or fibrinopeptide B and cannot activate factor XIII. The enzymes hydrolyze fibrinogen to produce non-cross-linked fibrins, which are susceptible to the lytic action of plasmin. Because of these physiological properties, TLEs have important medical applications in myocardial infarction, ischaemic stroke and thrombotic diseases. Here, a three-step chromatographymore » procedure was used to purify saxthrombin (AAP20638) from Gloydius saxatilis venom to homogeneity. Its molecular weight is about 30 kDa as estimated by SDS–PAGE. A saxthrombin crystal was obtained using the hanging-drop vapour-diffusion method and diffracted to a resolution limit of 1.43 Å. The crystal belongs to space group C2, with unit-cell parameters a = 97.23, b = 52.21, c = 50.10 Å, β = 96.72°, and the Matthews coefficient (V{sub M}) was calculated to be 2.13 Å{sup 3} Da{sup −1} with one molecule in the asymmetric unit.« less

Models for H₃ receptor antagonist activity of sulfonylurea derivatives.

PubMed

Khatri, Naveen; Madan, A K

2014-03-01

The histamine H₃ receptor has been perceived as an auspicious target for the treatment of various central and peripheral nervous system diseases. In present study, a wide variety of 60 2D and 3D molecular descriptors (MDs) were successfully utilized for the development of models for the prediction of antagonist activity of sulfonylurea derivatives for histamine H₃ receptors. Models were developed through decision tree (DT), random forest (RF) and moving average analysis (MAA). Dragon software version 6.0.28 was employed for calculation of values of diverse MDs of each analogue involved in the data set. The DT classified and correctly predicted the input data with an impressive non-error rate of 94% in the training set and 82.5% during cross validation. RF correctly classified the analogues into active and inactive with a non-error rate of 79.3%. The MAA based models predicted the antagonist histamine H₃ receptor activity with non-error rate up to 90%. Active ranges of the proposed MAA based models not only exhibited high potency but also showed improved safety as indicated by relatively high values of selectivity index. The statistical significance of the models was assessed through sensitivity, specificity, non-error rate, Matthew's correlation coefficient and intercorrelation analysis. Proposed models offer vast potential for providing lead structures for development of potent but safe H₃ receptor antagonist sulfonylurea derivatives. Copyright © 2013 Elsevier Inc. All rights reserved.

Expression, purification and preliminary X-ray diffraction studies of VERNALIZATION1208–341 from Arabidopsis thaliana

PubMed Central

King, Gordon; Hill, Justine M.; Martin, Jennifer L.; Mylne, Joshua S.

2009-01-01

VERNALIZATION1 (VRN1) is required in the model plant Arabidopsis thaliana for the epigenetic suppression of the floral repressor FLC by prolonged cold treatment. Stable suppression of FLC accelerates flowering, a physiological process known as vernalization. VRN1 is a 341-residue DNA-binding protein that contains two plant-specific B3 domains (B3a and B3b), a putative nuclear localization sequence (NLS) and two putative PEST domains. VRN1208–341 includes the second B3 domain and a region upstream that is highly conserved in the VRN1 orthologues of other dicotyledonous plants. VRN1208–341 was crystallized by the hanging-drop method in 0.05 M sodium acetate pH 6.0 containing 1.0 M NaCl and 18%(w/v) PEG 3350. Preliminary X-ray diffraction data analysis revealed that the VRN1208–341 crystal diffracted to 2.1 Å and belonged to space group C2, with unit-cell parameters a = 105.2, b = 47.9, c = 61.2 Å, α = 90.0, β = 115.4, γ = 90.0°. Assuming that two molecules occupy the asymmetric unit, a Matthews coefficient of 2.05 Å3 Da−1 and a solvent content of 40.1% were calculated. PMID:19255487

Hurricane Matthew Damage Assessment

NASA Image and Video Library

2016-10-08

An aerial survey of NASA's Kennedy Space Center in Florida was conducted after Hurricane Matthew hit the Space Coast area. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Plant debris left behind by Hurricane Matthew covers a stretch of the NASA Railroad at Kennedy Space Center in Florida. A portion of the line near the ocean was used during the Apollo era, although some portions were used to deliver commodities to the nearby Cape Canaveral Air Force Station through the end of the Titan program. NASA determined it was financially and ecologically advantageous to leave the tracks in place. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Erosion caused by Hurricane Matthew has worn away sections of the ground beneath the NASA Railroad at Kennedy Space Center in Florida. A portion of the line near the ocean was used during the Apollo era, although some portions were used to deliver commodities to the nearby Cape Canaveral Air Force Station through the end of the Titan program. NASA determined it was financially and ecologically advantageous to leave the tracks in place. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures

PubMed Central

2010-01-01

Background β-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. Results We have developed a novel method that predicts β-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of β-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of β-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. Conclusions We have created an accurate predictor of β-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/. PMID:20673368

Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

PubMed

Kountouris, Petros; Hirst, Jonathan D

2010-07-31

Beta-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. We have developed a novel method that predicts beta-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of beta-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of beta-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. We have created an accurate predictor of beta-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/.

New Directions for Higher Education: Q&A with Matthew Sigelman on Reading the Labor Market

ERIC Educational Resources Information Center

DiSalvio, Philip

2014-01-01

In April 2013, "NEJHE" launched its "New Directions for Higher Education" series to examine emerging issues, trends and ideas that have an impact on higher education policies, programs and practices. In this installment, DiSalvio interviews Matthew Sigelman, CEO of Burning Glass Technologies, a Boston-based labor market…

78 FR 52784 - National Register of Historic Places; Notification of Pending Nominations and Related Actions

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-26

... MPS) Roughly bounded by Freeman St., Illinois Rd., W. Jefferson & Portage Blvds., Lindenwood & Ardmore...) Roughly bounded by W. 5th, 8th & 7th Aves., Cleveland & Roosevelt Sts., gary, 13000722 Jefferson Street... County Matthews Stone Company Historic District, 6293 N. Matthews Dr., 6445 W. Maple Grove Rd...

"The Philosophy of Childhood," by Gareth B. Matthews. Book Review.

ERIC Educational Resources Information Center

Palermo, James

1998-01-01

Asserts that this text by Matthews is a remedy to the scant attention paid to philosophical questioning by children. Describes the book's attempt to set children's philosophical questions against a re-examination of children's art and literature, legal issues regarding children's autonomy, and psychological models of the child's cognitive and…

Electrical Transport Properties of Polycrystalline Monolayer Molybdenum Disulfide

DTIC Science & Technology

2014-07-14

Lou, Sina Najmaei, Matin Amani, Matthew L. Chin, Zheng Se. TASK NUMBER Liu Sf. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAMES AND ADDRESSES 8...Transport Properties of Polycrystalline Monolayer Molybdenum Disulfide Sina Najmaei,t.§ Matin Ama ni,M Matthew L. Chin,* Zhe ng liu/ ·"·v: A. Gle n

Evaluating Effects of Pump-Storage Water Withdrawals Using an Individual-Based Metapopulation Model of a Benthic Fish Species

DTIC Science & Technology

2011-04-01

Bunn S. E. and Arthington A.H. 2002. Basic principles and ecological consequences of altered flow regimes on aquatic biodiversity . Environmental...cycling in streams: can fish create biogeochemical hotspots ? Ecology 89: 2335-2346. Matthews W.J. and Marsh-Matthews E. 2003. Effects of drought on

The Influence of Reading on Vocabulary Growth: A Case for a Matthew Effect

ERIC Educational Resources Information Center

Duff, Dawna; Tomblin, J. Bruce; Catts, Hugh

2015-01-01

Purpose: Individual differences in vocabulary development may affect academic or social opportunities. It has been proposed that individual differences in word reading could affect the rate of vocabulary growth, mediated by the amount of reading experience, a process referred to as a "Matthew effect" (Stanovich, 1986). Method: In the…

Monitoring storm tide and flooding from Hurricane Matthew along the Atlantic coast of the United States, October 2016

USGS Publications Warehouse

Frantz, Eric R.; Byrne,, Michael L.; Caldwell, Andral W.; Harden, Stephen L.

2017-11-02

IntroductionHurricane Matthew moved adjacent to the coasts of Florida, Georgia, South Carolina, and North Carolina. The hurricane made landfall once near McClellanville, South Carolina, on October 8, 2016, as a Category 1 hurricane on the Saffir-Simpson Hurricane Wind Scale. The U.S. Geological Survey (USGS) deployed a temporary monitoring network of storm-tide sensors at 284 sites along the Atlantic coast from Florida to North Carolina to record the timing, areal extent, and magnitude of hurricane storm tide and coastal flooding generated by Hurricane Matthew. Storm tide, as defined by the National Oceanic and Atmospheric Administration, is the water-level rise generated by a combination of storm surge and astronomical tide during a coastal storm.The deployment for Hurricane Matthew was the largest deployment of storm-tide sensors in USGS history and was completed as part of a coordinated Federal emergency response as outlined by the Stafford Act (Public Law 92–288, 42 U.S.C. 5121–5207) under a directed mission assignment by the Federal Emergency Management Agency. In total, 543 high-water marks (HWMs) also were collected after Hurricane Matthew, and this was the second largest HWM recovery effort in USGS history after Hurricane Sandy in 2012.During the hurricane, real-time water-level data collected at temporary rapid deployment gages (RDGs) and long-term USGS streamgage stations were relayed immediately for display on the USGS Flood Event Viewer (https://stn.wim.usgs.gov/FEV/#MatthewOctober2016). These data provided emergency managers and responders with critical information for tracking flood-effected areas and directing assistance to effected communities. Data collected from this hurricane can be used to calibrate and evaluate the performance of storm-tide models for maximum and incremental water level and flood extent, and the site-specific effects of storm tide on natural and anthropogenic features of the environment.

Expression, Purification And Preliminary X-Ray Analysis of the C-Terminal Domain of An Arginine Repressor Protein From Mycobacterium Tuberculosis

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

Lu, G.J.; Garen, C.R.; Cherney, M.M.

2009-06-03

The gene product of an open reading frame Rv1657 from Mycobacterium tuberculosis is a putative arginine repressor protein (ArgR), a transcriptional factor that regulates the expression of arginine-biosynthetic enzymes. Rv1657 was expressed and purified and a C-terminal domain was crystallized using the hanging-drop vapour-diffusion method. Diffraction data were collected and processed to a resolution of 2.15 {angstrom}. The crystals belong to space group P1 and the Matthews coefficient suggests that the crystals contain six C-terminal domain molecules per unit cell. Previous structural and biochemical studies on the arginine repressor proteins from other organisms have likewise shown the presence of sixmore » molecules per unit cell.« less

I've Completely Changed: The Transforming Impact of the Matthew Shepard Scholarship

ERIC Educational Resources Information Center

Pace, Nicholas J.

2007-01-01

This article describes the impact of receiving the Matthew Shepard Scholarship (a 4-year, full scholarship) on 8 students who were openly gay or lesbian in high school. Previous literature, while limited, paints a decidedly bleak picture of the prospects for gay and lesbian youth. However, this previous research is often based on students in…

Robert Sabuda and Matthew Reinhart: A Cut Above

ERIC Educational Resources Information Center

Patton, Jessica Rae

2006-01-01

No one could argue the appeal for kids and adults alike of pop-up books. This article features two pop-up book author-artists, Robert Sabuda and Matthew Reinhart, whose books are in a league apart, with their stunning production values, well-written narratives, informative content and the sheer sophistication of the movable art. The two pioneered…

SMAP Takes a New Measure of Hurricane Matthew Winds

NASA Image and Video Library

2016-10-07

NASA's SMAP radiometer instrument measured Hurricane Matthew's wind speeds at 4:52 a.m. PDT (7:52 a.m. EDT) at up to 132 miles per hour (59 meters per second). SMAP has excellent sensitivity to extreme winds, far beyond that of typical scatterometer instruments now in orbit. http://photojournal.jpl.nasa.gov/catalog/PIA21096

Carbon Nanotube Based Flexible Supercapacitors

DTIC Science & Technology

2011-04-01

Carbon Nanotube Based Flexible Supercapacitors by Christopher M. Anton and Matthew H. Ervin ARL-TR-5522 April 2011...Carbon Nanotube Based Flexible Supercapacitors Christopher M. Anton and Matthew H. Ervin Sensors and Electron Devices Directorate, ARL...September 2010 4. TITLE AND SUBTITLE Carbon Nanotube Based Flexible Supercapacitors 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Plant debris left behind by Hurricane Matthew covers a stretch of the NASA Railroad near Launch Pads 39A and B at Kennedy Space Center in Florida. A portion of the line near the ocean was used during the Apollo era, although some portions were used to deliver commodities to the nearby Cape Canaveral Air Force Station through the end of the Titan program. NASA determined it was financially and ecologically advantageous to leave the tracks in place. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-18

Plant debris and ground erosion left behind by Hurricane Matthew affect a stretch of the NASA Railroad at Kennedy Space Center in Florida. A portion of the line near the ocean was used during the Apollo era, although some portions were used to deliver commodities to the nearby Cape Canaveral Air Force Station through the end of the Titan program. NASA determined it was financially and ecologically advantageous to leave the tracks in place. Hurricane Matthew, a Category 3 storm, passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Prediction of beta-turns in proteins using the first-order Markov models.

PubMed

Lin, Thy-Hou; Wang, Ging-Ming; Wang, Yen-Tseng

2002-01-01

We present a method based on the first-order Markov models for predicting simple beta-turns and loops containing multiple turns in proteins. Sequences of 338 proteins in a database are divided using the published turn criteria into the following three regions, namely, the turn, the boundary, and the nonturn ones. A transition probability matrix is constructed for either the turn or the nonturn region using the weighted transition probabilities computed for dipeptides identified from each region. There are two such matrices constructed for the boundary region since the transition probabilities for dipeptides immediately preceding or following a turn are different. The window used for scanning a protein sequence from amino (N-) to carboxyl (C-) terminal is a hexapeptide since the transition probability computed for a turn tetrapeptide is capped at both the N- and C- termini with a boundary transition probability indexed respectively from the two boundary transition matrices. A sum of the averaged product of the transition probabilities of all the hexapeptides involving each residue is computed. This is then weighted with a probability computed from assuming that all the hexapeptides are from the nonturn region to give the final prediction quantity. Both simple beta-turns and loops containing multiple turns in a protein are then identified by the rising of the prediction quantity computed. The performance of the prediction scheme or the percentage (%) of correct prediction is evaluated through computation of Matthews correlation coefficients for each protein predicted. It is found that the prediction method is capable of giving prediction results with better correlation between the percent of correct prediction and the Matthews correlation coefficients for a group of test proteins as compared with those predicted using some secondary structural prediction methods. The prediction accuracy for about 40% of proteins in the database or 50% of proteins in the test set is better than 70%. Such a percentage for the test set is reduced to 30 if the structures of all the proteins in the set are treated as unknown.

Our Documents: A National Initiative on American History, Civics, and Service. Teacher Sourcebook, Volume II

ERIC Educational Resources Information Center

Mazzenga, Maria, Ed.; McCullough, Julie, Ed.

2003-01-01

What do Matthew Brady, Carrie Chapman Catt, Ansel Adams, Orson Welles, and J. Howard Miller have to do with the 100 milestone documents? A few hints: Matthew Brady created the first photographic documentation of a war. Carrie Chapman Catt was the president of the National American Woman Suffrage Association in 1920. Orson Welles produced plays for…

50 CFR 600.1104 - Bering Sea and Aleutian Islands (BSAI) crab species fee payment and collection system.

Code of Federal Regulations, 2014 CFR

2014-10-01

... Pribilof blue king (the corresponding crab rationalization fishery is Pribilof red king and blue king crab), and (6) St. Matthew blue king (the corresponding crab rationalization fishery is also St. Matthew blue... Aleutian Islands red king, $237,588.04; (5) For Pribilof red king and Pribilof blue king, $1,571,216.35...

Quantum Linear Systems Theory

DTIC Science & Technology

2013-02-15

Matthew James, Andre Carvalho and Michael Hush completed some work analyzing cross-phase modulation using single photon quantum filtering techniques...ANU Michael Hush January – June, 2012, Postdoc, ANU Matthew R. James Professor, Australian National University Ian R. Petersen Professor...appear, IEEE Trans. Aut. Control., 2013. A. R. R. Carvalho, M. R. Hush , and M. R. James, “Cavity driven by a single photon: Conditional dynamics and

Performance-Based Assessment in Schools: A Comment on Hojnoski, Morrison, Brown, and Matthews (2006)

ERIC Educational Resources Information Center

Smith, Steven R.

2007-01-01

This article addresses a 2006 article by Hojnoski, Morrison, Brown, and Matthews on the use of performance-based measurement among school-based practitioners. Their results suggest that many of their survey respondents favor the use of this form of measurement. This line of research is important and addresses an important issue in current clinical…

75 FR 41123 - Fisheries of the Exclusive Economic Zone Off Alaska; Bering Sea Subarea

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-15

... Bering Sea Research Area to establish the Modified Gear Trawl Zone (MGTZ) and to expand the Saint Matthew... Research Area (NBSRA) to establish the MGTZ, and would expand the Saint Matthew Island Habitat Conservation... can be more than 1,000 feet (304.8 m) in length. Based on research by the Alaska Fisheries Science...

Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films

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

Sheng, Guang; Hu, Jia-Mian; Zhang, Jinxian

Phase-field approach is used to predict the thickness effect on the domain stability in ferroelectric thin films. The strain relaxation mechanism and critical thickness for dislocation formation from both Matthews-Blakeslee (MB) and People-Bean (PB) models are employed. Thickness - strain domain stability diagrams are obtained for PbTiO3 thin films under different strain relaxation models. The relative domain fractions as a function of film thickness are also calculated and compared with experiment measurements in PbTiO3 thin films grown on SrTiO3 and KTaO3 substrates.

When high waters recede and the floodplain reemerges: Evaluating the lingering effects of extreme flooding on stream nitrogen cycling.

NASA Astrophysics Data System (ADS)

Neville, J.; Emanuel, R. E.

2017-12-01

In 2016 Hurricane Matthew brought immense flooding and devastation to the Lumbee (aka Lumber) River basin. Some impacts are obvious, such as deserted homes and businesses, but other impacts, including long-term environmental, are uncertain. Extreme flooding throughout the basin established temporary hydrologic connectivity between aquatic environments and upland sources of nutrients and other pollutants. Though 27% of the basin is covered by wetlands, hurricane-induced flooding was so intense that wetlands may have had no opportunity to mitigate delivery of nutrients into surface waters. As a result, how Hurricane Matthew impacted nitrate retention and uptake in the Lumbee River remains uncertain. The unknown magnitude of nitrate transported into the Lumbee River from surrounding sources may have lingering impacts on nitrogen cycling in this stream. With these potential impacts in mind, we conducted a Lagrangian water quality sampling campaign to assess the ability of the Lumbee River to retain and process nitrogen following Hurricane Matthew. We collected samples before and after flooding and compare first order nitrogen uptake kinetics of both periods. The analysis and comparisons allow us to evaluate the long-term impacts of Hurricane Matthew on nitrogen cycling after floodwaters recede.

The Matthew effect in empirical data

PubMed Central

Perc, Matjaž

2014-01-01

The Matthew effect describes the phenomenon that in societies, the rich tend to get richer and the potent even more powerful. It is closely related to the concept of preferential attachment in network science, where the more connected nodes are destined to acquire many more links in the future than the auxiliary nodes. Cumulative advantage and success-breads-success also both describe the fact that advantage tends to beget further advantage. The concept is behind the many power laws and scaling behaviour in empirical data, and it is at the heart of self-organization across social and natural sciences. Here, we review the methodology for measuring preferential attachment in empirical data, as well as the observations of the Matthew effect in patterns of scientific collaboration, socio-technical and biological networks, the propagation of citations, the emergence of scientific progress and impact, career longevity, the evolution of common English words and phrases, as well as in education and brain development. We also discuss whether the Matthew effect is due to chance or optimization, for example related to homophily in social systems or efficacy in technological systems, and we outline possible directions for future research. PMID:24990288

Major Hurricane Matthew Seen from Space on This Week @NASA – October 7, 2016

NASA Image and Video Library

2016-10-07

Cameras outside the International Space Station captured views of Hurricane Matthew during several passes over the major storm, as it made its way north through the Caribbean Sea during the week of Oct. 3. The storm, which reached Category 4 status with winds up to about 145 miles per hour, impacted Haiti, eastern Cuba and the Bahamas. Forecasters predicted Matthew would threaten the southeast coast of the United States, including Florida’s Space Coast. As a precaution, NASA’s Kennedy Space Center closed Oct. 5 after preparing facilities for what could be a direct hit from the storm. Also, One Mars Year of Science for MAVEN, SLS Hardware Being Stacked for Stress Test, Oceans Melting Greenland, Aspira con NASA, and NASA at White House Events!

iss049e028067

NASA Image and Video Library

2016-10-03

ISS049e028067 (10/03/2016) --- Hurricane Matthew, a huge category 4 level storm, as seen from the International Space Station Oct. 3, 2016. Packing winds of 140 miles an hour as a Category 4 hurricane, Matthew passed over western Haiti and eastern Cuba Oct. 4 before charging north over the Bahamas Oct. 5 and potentially threatening the east coast of the United States later in the week.

Our Public Intellectual: Matthew Battles--Houghton Library, Harvard University, Cambridge, MA

ERIC Educational Resources Information Center

Library Journal, 2004

2004-01-01

Many people take for granted the tools of the librarian's trade: typography, books, even the idea of a library. But when Matthew Battles looks at these things, he sees responses that evolved to meet human needs and wants to know more. What purposes were these tools put to and what do they tell people about the culture that produced them? What does…

Army-UNL Center for Trauma Mechanics

DTIC Science & Technology

2011-03-07

Jung Yul Lim, Dr. Joseph A. Turner, Dr. Florin Bobaru, Dr. Mehrdad Negahban University of Nebraska Research Grants & Contracts 303 Administration...none) 1. Matthew Nienaber,* Jeong Soon Lee,* Ruqiang Feng, Jung Yul Lim. Impulsive pressurization of neuronal cells for traumatic brain injury study...Toronto, Canada, October 16-18, 2010. 11. Jeong Soon Lee, Matthew Nienaber, Ruqiang Feng, Jung Yul Lim. Impulsive pressurization of neuronal cells for

Is It Time to Designate Coast Guard Special Operations Forces

DTIC Science & Technology

2005-06-17

174 Commander Matthew Creelman , USCG Division Chief........................................ 174...February 2005. 9Pailliotet and Phelan. 10Ibid. 11Matthew Creelman , interview by author, Yorktown, VA, 25 January 2005. 12James Perry Stevenson, The $5...doing some research for my master’s thesis at the Army Command and General Staff College. I found out from CDR Creelman that G-CI has ended ITD’s long

Crystallization and preliminary X-ray analysis of a novel halotolerant feruloyl esterase identified from a soil metagenomic library

PubMed Central

Chen, Shang-ke; Wang, Kui; Liu, Yuhuan; Hu, Xiaopeng

2012-01-01

Feruloyl esterase cleaves the ester linkage formed between ferulic acid and polysaccharides in plant cell walls and thus has wide potential industrial applications. A novel feruloyl esterase (EstF27) identified from a soil metagenomic library was crystallized and a complete data set was collected from a single cooled crystal using an in-house X-ray source. The crystal diffracted to 2.9 Å resolution and belonged to space group P212121, with unit-cell parameters a = 94.35, b = 106.19, c = 188.51 Å, α = β = γ = 90.00°. A Matthews coefficient of 2.55 Å3 Da−1, with a corresponding solvent content of 51.84%, suggested the presence of ten protein subunits in the asymmetric unit. PMID:22750860

The trauma signature of 2016 Hurricane Matthew and the psychosocial impact on Haiti

PubMed Central

Shultz, James M.; Cela, Toni; Marcelin, Louis Herns; Espinola, Maria; Heitmann, Ilva; Sanchez, Claudia; Jean Pierre, Arielle; Foo, Cheryl YunnShee; Thompson, Kip; Klotzbach, Philip; Espinel, Zelde; Rechkemmer, Andreas

2016-01-01

ABSTRACT Background. Hurricane Matthew was the most powerful tropical cyclone of the 2016 Atlantic Basin season, bringing severe impacts to multiple nations including direct landfalls in Cuba, Haiti, Bahamas, and the United States. However, Haiti experienced the greatest loss of life and population disruption. Methods. An established trauma signature (TSIG) methodology was used to examine the psychological consequences of Hurricane Matthew in relation to the distinguishing features of this event. TSIG analyses described the exposures of Haitian citizens to the unique constellation of hazards associated with this tropical cyclone. A hazard profile, a matrix of psychological stressors, and a “trauma signature” summary for the affected population of Haiti - in terms of exposures to hazard, loss, and change - were created specifically for this natural ecological disaster. Results. Hazard characteristics of this event included: deluging rains that triggered mudslides along steep, deforested terrain; battering hurricane winds (Category 4 winds in the “eye-wall” at landfall) that dismantled the built environment and launched projectile debris; flooding “storm surge” that moved ashore and submerged villages on the Tiburon peninsula; and pummeling wave action that destroyed infrastructure along the coastline. Many coastal residents were left defenseless to face the ravages of the storm. Hurricane Matthew's slow forward progress as it remained over super-heated ocean waters added to the duration and degree of the devastation. Added to the havoc of the storm itself, the risks for infectious disease spread, particularly in relation to ongoing epidemics of cholera and Zika, were exacerbated. Conclusions. Hurricane Matthew was a ferocious tropical cyclone whose meteorological characteristics amplified the system's destructive force during the storm's encounter with Haiti, leading to significant mortality, injury, and psychological trauma. PMID:28321360

Matthews device arthroplasty presents superior long-term mouth opening than interpositional arthroplasty in the management of temporomandibular joint ankylosis.

PubMed

Denadai, Rafael; Raposo-Amaral, Cassio Eduardo; Buzzo, Celso Luiz; Raposo-Amaral, Cesar Augusto

2016-08-01

The aim of this study is to describe the surgical outcomes of a single-institution experience in the surgical management of temporomandibular joint ankylosis, comparing interpositional arthroplasty with autogenous tissue and Matthews device arthroplasty. A retrospective analysis of temporomandibular joint ankylosis patients (n = 15), who underwent interpositional arthroplasty or Matthews device arthroplasty, was conducted. The surgical outcomes (preoperative, recent [4-6 weeks], intermediate [1 year], and late [3 years] postoperative maximal incisal opening, hospital stay, and complication, relapse, and reoperation rates) were compared. Significant (all p < 0.05) differences were recorded in temporomandibular joint ankylosis patients treated with interpositional arthroplasty with autogenous tissue (53.3%) versus Matthews device arthroplasty (46.7%) according to intermediate (25 ± 7 vs. 34 ± 5 mm) and late (19 ± 8 vs. 33 ± 5 mm) postoperative maximal incisal opening, intermediate (31% vs. 7%) and late (47% vs. 12%) postoperative relapse, and reoperation rate (38% vs. 0%). There was similarity (all p > 0.05) in preoperative (4.8 ± 2.9 vs. 4.9 ± 2.9 mm) and recent (35 ± 4 vs. 37 ± 4 mm) postoperative maximal incisal opening, hospital stay (3.5 ± 0.8 vs. 3.6 ± 0.8 days), and surgery-related complications (13% vs. 14%). Both surgical procedures evaluated were successful in initial management of temporomandibular joint ankylosis, but the Matthews device arthroplasty avoided postoperative relapse. Copyright © 2016 British Association of Plastic, Reconstructive and Aesthetic Surgeons. Published by Elsevier Ltd. All rights reserved.

Cloning, expression, purification, crystallization and X-ray crystallographic analysis of recombinant human C1ORF123 protein.

PubMed

Rahaman, Siti Nurulnabila A; Mat Yusop, Jastina; Mohamed-Hussein, Zeti-Azura; Ho, Kok Lian; Teh, Aik-Hong; Waterman, Jitka; Ng, Chyan Leong

2016-03-01

C1ORF123 is a human hypothetical protein found in open reading frame 123 of chromosome 1. The protein belongs to the DUF866 protein family comprising eukaryote-conserved proteins with unknown function. Recent proteomic and bioinformatic analyses identified the presence of C1ORF123 in brain, frontal cortex and synapses, as well as its involvement in endocrine function and polycystic ovary syndrome (PCOS), indicating the importance of its biological role. In order to provide a better understanding of the biological function of the human C1ORF123 protein, the characterization and analysis of recombinant C1ORF123 (rC1ORF123), including overexpression and purification, verification by mass spectrometry and a Western blot using anti-C1ORF123 antibodies, crystallization and X-ray diffraction analysis of the protein crystals, are reported here. The rC1ORF123 protein was crystallized by the hanging-drop vapor-diffusion method with a reservoir solution comprised of 20% PEG 3350, 0.2 M magnesium chloride hexahydrate, 0.1 M sodium citrate pH 6.5. The crystals diffracted to 1.9 Å resolution and belonged to an orthorhombic space group with unit-cell parameters a = 59.32, b = 65.35, c = 95.05 Å. The calculated Matthews coefficient (VM) value of 2.27 Å(3) Da(-1) suggests that there are two molecules per asymmetric unit, with an estimated solvent content of 45.7%.

Warrior or Pundit: Ethical Struggle of Army Senior Leaders

DTIC Science & Technology

2011-04-06

flattening and so will warfare in the twenty-first century. James Petras and Henry Veltmeyer described globalization as ―the widening and deepening of...policy sphere. Endnotes 1 General Matthew B. Ridgway, USA, (Ret.) As told to Harold H. Martin , Soldier: The Memoirs of Matthew B. Ridgway (New...8. 44 James Petras and Henry Veltmeyer, Globalization Unmasked: Imperialism in the 21st Century (Halifax, Fernwood Publishing, 2001), 11. 45

The 2015 Transition of Wartime Operational Control: A Threat or Opportunity for the ROK /US Alliance

DTIC Science & Technology

2014-06-13

effects in regional stability. In other words, as Matthew J. Jordan pointed out, multilateral efforts will complement and not supplant established...operations. 46Matthew J. Jordan , “Multilateralism in North East Asia” (Master’s Naval War College...dismantling DPRK’s nuclear program. The impetus for these talks emerged in 2003 when the DPRK revealed its uranium enrichment program. This enrichment

Matthew Jones House: Recommendations for Treatment

DTIC Science & Technology

2016-04-01

strongly recommend that a structural engineer be contracted to provide in depth analysis and monitoring. The decay of the historic timber top plates...of the structure . This report summarizes the research and findings by the NCPTT. It also includes an engineer’s report and other supplemental in...NEEDED. DO NOT RETURN IT TO THE ORIGINATOR. ERDC/CERL CR-16-1 iii Foreword After identifying a variety of structural issues with the Matthew Jones

Copper Doping of Zinc Oxide by Nuclear Transmutation

DTIC Science & Technology

2014-03-27

Copper Doping of Zinc Oxide by Nuclear Transmutation THESIS Matthew C. Recker, Captain, USAF AFIT-ENP-14-M-30 DEPARTMENT OF THE AIR FORCE AIR...NUCLEAR TRANSMUTATION THESIS Presented to the Faculty Department of Engineering Physics Graduate School of Engineering and Management Air Force...COPPER DOPING OF ZINC OXIDE BY NUCLEAR TRANSMUTATION Matthew C. Recker, BS Captain, USAF Approved: //signed// 27 February 2014 John W. McClory, PhD

Senior Leader Perspective on the Air Force Nuclear Enterprise: Todays Issues and the Future

DTIC Science & Technology

2016-09-15

SENIOR LEADER PERSPECTIVE ON THE AIR FORCE NUCLEAR ENTERPRISE: TODAY’S ISSUES AND THE FUTURE GRADUATE RESEARCH PAPER Matthew D. Boone...States. AFIT-ENS-MS-16-S-028 SENIOR LEADER PERSPECTIVE ON THE AIR FORCE NUCLEAR ENTERPRISE: TODAY’S ISSUES AND THE FUTURE GRADUATE... ISSUES AND THE FUTURE Matthew D. Boone, BS, MA Major, USAF Committee Membership: Robert E. Overstreet, Lt Col, USAF, PhD

Security Verification of Secure MANET Routing Protocols

DTIC Science & Technology

2012-03-22

SECURITY VERIFICATION OF SECURE MANET ROUTING PROTOCOLS THESIS Matthew F. Steele, Captain, USAF AFIT/GCS/ ENG /12-03 DEPARTMENT OF THE AIR FORCE AIR...States AFIT/GCS/ ENG /12-03 SECURITY VERIFICATION OF SECURE MANET ROUTING PROTOCOLS THESIS Presented to the Faculty Department of Electrical and Computer...DISTRIBUTION UNLIMITED AFIT/GCS/ ENG /12-03 SECURITY VERIFICATION OF SECURE MANET ROUTING PROTOCOLS Matthew F. Steele, B.S.E.E. Captain, USAF

Force production and time-averaged flow structure around thin, non-slender delta wings

NASA Astrophysics Data System (ADS)

Tu, Han; Green, Melissa

2017-11-01

Experimental force measurement and time-averaged three dimensional flow visualization of low Reynolds number baseline cases have been carried out on a steady flat plate delta wing. Current data will serve as steady reference for future unsteady flow and actuation cases. The comprehensive study will compare force production in highly unsteady environments, which is necessary to consider in unmanned combat aerial vehicle (UCAV) control strategies. Force measurements are carried out at angles of attack 10, 15, 20, 25 and 30 degrees. The coefficient of drag increases with angle of attack, while the coefficient of lift reaches a maximum value at 20 degrees. Time-averaged flow visualization conducted at angles of attack of 20, 25 and 30 degrees shows vortices with larger magnitude that persist farther into wake are generated at higher angles of attack. These results compare analogously with similar steady baseline experiment results of high Reynolds number conducted by collaborators. This work was supported by the Office of Naval Research under ONR Award No. N00014-16-1-2732. We also acknowledge the collaborative support of Dr. David Rival and Mr. Matthew Marzanek at Queen's University.

Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory

NASA Astrophysics Data System (ADS)

Richter, Martin; Fingerhut, Benjamin P.

2017-06-01

The description of non-Markovian effects imposed by low frequency bath modes poses a persistent challenge for path integral based approaches like the iterative quasi-adiabatic propagator path integral (iQUAPI) method. We present a novel approximate method, termed mask assisted coarse graining of influence coefficients (MACGIC)-iQUAPI, that offers appealing computational savings due to substantial reduction of considered path segments for propagation. The method relies on an efficient path segment merging procedure via an intermediate coarse grained representation of Feynman-Vernon influence coefficients that exploits physical properties of system decoherence. The MACGIC-iQUAPI method allows us to access the regime of biological significant long-time bath memory on the order of hundred propagation time steps while retaining convergence to iQUAPI results. Numerical performance is demonstrated for a set of benchmark problems that cover bath assisted long range electron transfer, the transition from coherent to incoherent dynamics in a prototypical molecular dimer and excitation energy transfer in a 24-state model of the Fenna-Matthews-Olson trimer complex where in all cases excellent agreement with numerically exact reference data is obtained.

Analytical scheme calculations of angular momentum coupling and recoupling coefficients

NASA Astrophysics Data System (ADS)

Deveikis, A.; Kuznecovas, A.

2007-03-01

We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages.

Using Heart Rate to Predict Resilience and Susceptibility to PTSD in Soldiers

DTIC Science & Technology

2011-04-01

Predict Resilience and Susceptibility to PTSD in Soldiers Authors Brian Chung Jonathan Lanier Lolita M. Burrell Michael D. Matthews...AUTHOR(S) Brian Chung; Jonathan Lanier; Lolita Burrell; Michael Matthews 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING...members of the control group were matched with one of the trauma or PTSD victims based on age and sex and both individuals were shown the same

Seismic Surveillance. Nuclear Test Ban Verification

DTIC Science & Technology

1990-02-26

e.g., see Matthews and Cheadle, 1986). To summarize, data processing tied to 8 msec sampling is a bit coarse for the sedimentary column but...Continental Extensional Tectonics. Geological Society Special Publication No. 28, 53-65. Matthews , D.H. and Cheadle, M.J. 1986: Deep Reflections from the...Laboratory P. 0. Box 73 P.O. Box 1620 Lexington, MA 02173-0073 (3 copies) La Jolla, CA 92038-1620 Prof Fred K. Lamb Prof. William Menke University of

Collaborative Technologies and their Effect on Operator Workload in BMC2 Domains

DTIC Science & Technology

2007-06-01

Vogel, & Luck, 1998). 16 Like brain measurement techniques, measures of heart rate variability ( HRV ) have been used extensively as a physiological...et al., 2004; Helton, Dember, Warm, & Matthews, 1999; Matthews, et al., 1999; Szalma et al., 2004). Both state and trait anxiety were assessed using...the STAI (State-Trait Anxiety Inventory, Spielberger et al., 1983). Each dimension of the STAI (i.e., state and trait) consists of a 20-item

On Risk: Risk and Decision Making in Military Combat and Training Environments

DTIC Science & Technology

2012-12-01

DECISION MAKING IN MILITARY COMBAT AND TRAINING ENVIRONMENTS by Matthew R. Myer Jason R. Lojka December 2012 Thesis Advisor...SUBTITLE ON RISK: RISK AND DECISION MAKING IN MILITARY COMBAT AND TRAINING ENVIRONMENTS 5. FUNDING NUMBERS 6. AUTHOR(S) Matthew R. Myer and Jason R...of the nation that has sent them abroad. It is paramount, therefore, that we utilize a decision process to reveal how emotions can affect our

Understanding and Controlling the Electronic Properties of Graphene Using Scanning Probe Microscopy

DTIC Science & Technology

2014-07-21

Dirac point in gated bilayer graphene, Applied Physics Letters, (12 2009): 243502. doi : 10.1063/1.3275755 Brian J. LeRoy, Adam T. Roberts, Rolf...of soliton motion and stacking in trilayer graphene, Nature Materials , (04 2014): 0. doi : 10.1038/nmat3965 Matthew Yankowitz, Joel I-Jan Wang...of bilayer graphene via quasiparticle scattering, APL Materials , (09 2014): 92503. doi : Matthew Yankowitz, Fenglin Wang, Chun Ning Lau, Brian J

Local Electric Field Effects on Rhodium-Porphyrin and NHC-Gold Catalysts

DTIC Science & Technology

2015-01-05

AFRL-OSR-VA-TR-2015-0023 (NII) - Local Electric Field Effects on Rhodium -Porphyrin and NHC-Gold Catalysts MATTHEW KANAN LELAND STANFORD JUNIOR UNIV...Effects on Rhodium -Porphyrin and NHC-Gold Catalysts Principal Investigator: Matthew W. Kanan Project Publications: 1. “An Electric Field–Induced Change...Stanford University Grant/Contract Title The full title of the funded effort. (NII)-Local Electric Field Effects on Rhodium -Porphyrin and NHC-Gold

An Analysis of the Navy’s Fiscal Year 2017 Shipbuilding Plan

DTIC Science & Technology

2017-02-01

Navy would build a larger fleet of about 350 ships (see Table 5). Those three alternatives were chosen for illustrative purposes because variations ...3.2 billion. 2. For more on procedures for estimating and applying learning curves, see Matthew S. Goldberg and Anduin E. Touw, Statistical Methods...guidance from Matthew Goldberg (formerly of CBO) and David Mosher. Raymond Hall of CBO’s Budget Analysis Division produced the cost estimates with

October Surprises.

PubMed

2016-10-01

Ushered in with the rampage of Hurricane Matthew, later days brightened in this month that has often been harbinger of both good and bad news for Cuba and the world. Hurricane Matthew ripped through Eastern Cuba, devastating the historic town of Baracoa (Cuba's first capital, founded in 1511) and the village of Maisí, where the morning sun first rises over Cuban territory. Wind and flood leveled hundreds of homes, brought down the power grid and destroyed crops. Yet there was no loss of human life, unlike in neighboring Haiti and other countries in Matthew's path, and unlike in Cuba in 1963, when Hurricane Flora caused more than 1200 deaths. In Haiti, efforts of health workers-including hundreds of Haitian graduates from Cuba's Latin American Medical School and 600 Cuban health professionals already there-were bolstered by dozens of specially trained Cuban disaster medical personnel in the wake of the storm.

Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D

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

Perfetti, C. M.; Rearden, B. T.

2013-07-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several test problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and a low memory footprint, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations. (authors)

Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

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

Perfetti, Christopher M; Rearden, Bradley T

2013-01-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several criticality safety problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and low memory requirements, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations.

Expression, purification, crystallization and preliminary X-ray analysis of conjugated polyketone reductase C2 (CPR-C2) from Candida parapsilosis IFO 0708

PubMed Central

Yamamura, Akihiro; Maruoka, Shintaro; Ohtsuka, Jun; Miyakawa, Takuya; Nagata, Koji; Kataoka, Michihiko; Kitamura, Nahoko; Shimizu, Sakayu; Tanokura, Masaru

2009-01-01

Conjugated polyketone reductase C2 (CPR-C2) from Candida parapsilosis IFO 0708 is a member of the NADPH-dependent aldo-keto reductase (AKR) superfamily and catalyzes the stereospecific reduction of ketopantoyl lactone to d-pantoyl lactone. A diffraction-quality crystal of recombinant CPR-C2 was obtained by the sitting-drop vapour-diffusion method using PEG 3350 as the precipitant. The crystal diffracted X-rays to 1.7 Å resolution on beamline NW12A of the Photon Factory-Advanced Ring (Tsukuba, Japan). The crystal belonged to space group P212121, with unit-cell parameters a = 55.02, b = 68.30, c = 68.93 Å. The Matthews coefficient (V M = 1.76 Å3 Da−1) indicated that the crystal contained one CPR-C2 molecule per asymmetric unit. PMID:19923737

Expression, purification, crystallization and preliminary X-ray analysis of conjugated polyketone reductase C2 (CPR-C2) from Candida parapsilosis IFO 0708.

PubMed

Yamamura, Akihiro; Maruoka, Shintaro; Ohtsuka, Jun; Miyakawa, Takuya; Nagata, Koji; Kataoka, Michihiko; Kitamura, Nahoko; Shimizu, Sakayu; Tanokura, Masaru

2009-11-01

Conjugated polyketone reductase C2 (CPR-C2) from Candida parapsilosis IFO 0708 is a member of the NADPH-dependent aldo-keto reductase (AKR) superfamily and catalyzes the stereospecific reduction of ketopantoyl lactone to d-pantoyl lactone. A diffraction-quality crystal of recombinant CPR-C2 was obtained by the sitting-drop vapour-diffusion method using PEG 3350 as the precipitant. The crystal diffracted X-rays to 1.7 angstrom resolution on beamline NW12A of the Photon Factory-Advanced Ring (Tsukuba, Japan). The crystal belonged to space group P2(1)2(1)2(1), with unit-cell parameters a = 55.02, b = 68.30, c = 68.93 angstrom. The Matthews coefficient (V(M) = 1.76 angstrom(3) Da(-1)) indicated that the crystal contained one CPR-C2 molecule per asymmetric unit.

Purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies of great cormorant (Phalacrocorax carbo) haemoglobin.

PubMed

Jagadeesan, G; Malathy, P; Gunasekaran, K; Harikrishna Etti, S; Aravindhan, S

2014-11-01

Haemoglobin is the iron-containing oxygen-transport metalloprotein that is present in the red blood cells of all vertebrates. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins. Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on cormorant (Phalacrocorax carbo) haemoglobin. Crystals were grown by the hanging-drop vapour-diffusion method using PEG 3350, NaCl and glycerol as precipitants. The crystals belonged to the trigonal system P3₁21, with unit-cell parameters a=b=55.64, c=153.38 Å, β=120.00°; a complete data set was collected to a resolution of 3.5 Å. Matthews coefficient analysis indicated that the crystals contained a half-tetramer in the asymmetric unit.

Automated Phase Segmentation for Large-Scale X-ray Diffraction Data Using a Graph-Based Phase Segmentation (GPhase) Algorithm.

PubMed

Xiong, Zheng; He, Yinyan; Hattrick-Simpers, Jason R; Hu, Jianjun

2017-03-13

The creation of composition-processing-structure relationships currently represents a key bottleneck for data analysis for high-throughput experimental (HTE) material studies. Here we propose an automated phase diagram attribution algorithm for HTE data analysis that uses a graph-based segmentation algorithm and Delaunay tessellation to create a crystal phase diagram from high throughput libraries of X-ray diffraction (XRD) patterns. We also propose the sample-pair based objective evaluation measures for the phase diagram prediction problem. Our approach was validated using 278 diffraction patterns from a Fe-Ga-Pd composition spread sample with a prediction precision of 0.934 and a Matthews Correlation Coefficient score of 0.823. The algorithm was then applied to the open Ni-Mn-Al thin-film composition spread sample to obtain the first predicted phase diagram mapping for that sample.

Estimating the concentration of gold nanoparticles incorporated on natural rubber membranes using multi-level starlet optimal segmentation

NASA Astrophysics Data System (ADS)

de Siqueira, A. F.; Cabrera, F. C.; Pagamisse, A.; Job, A. E.

2014-12-01

This study consolidates multi-level starlet segmentation (MLSS) and multi-level starlet optimal segmentation (MLSOS) techniques for photomicrograph segmentation, based on starlet wavelet detail levels to separate areas of interest in an input image. Several segmentation levels can be obtained using MLSS; after that, Matthews correlation coefficient is used to choose an optimal segmentation level, giving rise to MLSOS. In this paper, MLSOS is employed to estimate the concentration of gold nanoparticles with diameter around 47 nm, reduced on natural rubber membranes. These samples were used for the construction of SERS/SERRS substrates and in the study of the influence of natural rubber membranes with incorporated gold nanoparticles on the physiology of Leishmania braziliensis. Precision, recall, and accuracy are used to evaluate the segmentation performance, and MLSOS presents an accuracy greater than 88 % for this application.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Members of the Disaster Assessment and Recovery Team (DART) work on flooring repairs to the Beach House at NASA’s Kennedy Space Center in Florida. The effort is part of the spaceport’s ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Comparison of JP-8 Sprays from a Hydraulically Actuated Electronically Controlled Unit Injector and a Common Rail Injector

DTIC Science & Technology

2015-10-01

acquired of a calibration plate to provide scaling for the injector orifices. The determined scaling factor for the images was 0.3 µm/pixel. A circle...Controlled Unit Injector and a Common Rail Injector by Matthew Kurman, Michael Tess, Luis Bravo, Chol-Bum Kweon, and Craig Hershey Reprinted...Comparison of JP-8 Sprays from a Hydraulically Actuated Electronically Controlled Unit Injector and a Common Rail Injector by Matthew Kurman

The Effect of Fuel Injector Nozzle Configuration on JP-8 Sprays at Diesel Engine Conditions

DTIC Science & Technology

2014-10-01

The Effect of Fuel Injector Nozzle Configuration on JP-8 Sprays at Diesel Engine Conditions by Matthew Kurman, Luis Bravo, Chol-Bum Kweon...Fuel Injector Nozzle Configuration on JP-8 Sprays at Diesel Engine Conditions Matthew Kurman, Luis Bravo, and Chol-Bum Kweon Vehicle Technology...March 2014 4. TITLE AND SUBTITLE The Effect of Fuel Injector Nozzle Configuration on JP-8 Sprays at Diesel Engine Conditions 5a. CONTRACT NUMBER 5b

Students Bring Fresh Perspective and New Technology to Webb Telescope

NASA Image and Video Library

2017-12-08

Matthew Bolcar a graduate student from the University of Rochester, N.Y. now works at Goddard full-time. Credit: NASA/GSFC/Chris Gunn To read more about Matthew go to: www.nasa.gov/topics/technology/features/partnerships.html NASA Goddard Space Flight Center is home to the nation's largest organization of combined scientists, engineers and technologists that build spacecraft, instruments and new technology to study the Earth, the sun, our solar system, and the universe.

Aviation Logistics in U.S. Pacific Command: A Cost-Based Analysis and Comparative Advantage to Commercial Shipment

DTIC Science & Technology

2012-12-01

IN U.S. PACIFIC COMMAND: A COST- BASED ANALYSIS AND COMPARATIVE ADVANTAGE TO COMMERCIAL SHIPMENT by Tod B. Diffey Matthew J. Beck December...PACIFIC COMMAND: A COST- BASED ANALYSIS AND COMPARATIVE ADVANTAGE TO COMMERCIAL SHIPMENT 5. FUNDING NUMBERS 6. AUTHOR(S) Tod B. Diffey and Matthew...this study will provide a cost based analysis and qualitative evaluation regarding the use of commercial agencies and/or United States Marine Corps

Special Relationship What are the Strategic Choices available to the UK after the US Pivot to Asia

DTIC Science & Technology

2013-02-14

Emergency’ see Jones, Matthew, Conflict and Confrontation in South East Asia , 1961 – 1965, (Cambridge: CUP, 2002). 7 A spokesman at the Bureau of Asian...Stanford: Stanford University Press, 2010. Jones, Matthew. Conflict and Confrontation in South East Asia , 1961 – 1965. Cambridge: CUP, 2002...greater role in influencing events in the Asia -Pacific region. This strategic decision is complicated by the fact that the United States is trying to

Both a frameshift and a missense mutation of the STRA6 gene observed in an infant with the Matthew-Wood syndrome.

PubMed

Sadowski, Samantha; Chassaing, Nicolas; Gaj, Zuzanna; Czichos, Ewa; Wilczynski, Jan; Nowakowska, Dorota

2017-03-01

The Matthew-Wood syndrome is associated with mutations of the STRA6 gene. It combines a pulmonary agenesis/hypoplasia; microphthalmia/anophthalmia; congenital cardiac, digestive, and urogenital malformations; and diaphragmatic defects. A 23-year-old nulliparous woman was referred to our center after a fetal ultrasound examination at 26 weeks of pregnancy revealed an abnormal head shape, a heart malformation, multiple cysts in both kidneys, and dilated ureters. A male baby (46, XY; 3600g; Apgar score 1) was delivered at 38 weeks of gestation and died 1 hr later due to respiratory failure. The diagnosis of Matthew-Wood syndrome was suspected given the association of bilateral anophthalmia, agenesis of the left lung, and heart and kidney defects. It was confirmed by the identification of two deleterious mutations of the STRA6 gene. The child was a compound heterozygote for two previously reported mutations, a paternally inherited missense mutation (c.878C>T [p.Pro293Leu] and a maternally inherited frameshift mutation (c.50_52delACTinsCC [p. Asp17Alafs*55]), producing a premature stop codon. The diagnosis of Matthew-Wood syndrome should be considered in all fetuses with microphthalmia/anophthalmia. It requires an extensive ultrasound/MRI examination of the lung, heart, and diaphragm. Birth Defects Research 109:251-253, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

PubMed

Lee, Mi Kyung; Coker, David F

2016-08-18

An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

NASA's 3D view shows Hurricane Matthew's intensity

NASA Image and Video Library

2017-12-08

Scientists use satellite data to peer into the massive storm – learning how and why it changed throughout its course. More info: www.nasa.gov/matthew NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

Addressing Uncertainty in Signal Propagation and Sensor Performance Predictions

DTIC Science & Technology

2008-11-01

Army Engineer Research and Develop- ment Center (ERDC) AT42 work package Environmental Awareness for Sensor Employment (EASE). M. S. Lewis is an Oak...L. Pettit, Sean Mackay, Matthew S. Lewis , and Peter M. Seman November 2008 C ol d R eg io n s R es ea rc h an d E n gi n ee ri n g La b...Propagation and Sensor Performance Predictions D. Keith Wilson, Matthew S. Lewis , and Peter M. Seman Cold Regions Research and Engineering Laboratory

Proceedings of the 2012 Model-Based Systems Engineering Symposium, 27 - 28 November 2012, DSTO Edinburgh, South Australia

DTIC Science & Technology

2013-02-01

2 : REBUILDING THE TOWER OF BABEL – BETTER COMMUNICATION WITH STANDARDS – MATTHEW HAUSE ...................... 99 UNCLASSIFIED UNCLASSIFIED...Communications with  Standards Matthew Hause,  Object Management Group 9:30 A Proposed Pattern of Enterprise Architecture Dr Clive Boughton 10:00...complete a project at lower cost inevitably results in longer schedules or reduced capability/lower quality. As the standard saying goes today, “faster

Proceedings of the 2012 Model-Based Systems Engineering Symposium, 27 - 28 November 2012, DSTO Edinburgh, South Australia

DTIC Science & Technology

2012-11-01

2 : REBUILDING THE TOWER OF BABEL – BETTER COMMUNICATION WITH STANDARDS – MATTHEW HAUSE ...................... 99 UNCLASSIFIED UNCLASSIFIED...Communications with  Standards Matthew Hause,  Object Management Group 9:30 A Proposed Pattern of Enterprise Architecture Dr Clive Boughton 10:00...complete a project at lower cost inevitably results in longer schedules or reduced capability/lower quality. As the standard saying goes today, “faster

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Members of the Disaster Assessment and Recovery Team (DART) repair a section of roof atop the Operations Support Building II at NASA’s Kennedy Space Center in Florida. The effort is part of the spaceport’s ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Tubing provides ventilation through boarded-up windows on the Operations Support Building II at NASA’s Kennedy Space Center in Florida. Members of the Disaster Assessment and Recovery Team (DART) are working on repairs to the facility following Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-13

Members of the Disaster Assessment and Recovery Team (DART) work on repairs to the Operations Support Building II at NASA’s Kennedy Space Center in Florida. The effort is part of the spaceport’s ongoing recovery from Hurricane Matthew, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Phenotypic spectrum of STRA6 mutations: from Matthew-Wood syndrome to non-lethal anophthalmia.

PubMed

Chassaing, Nicolas; Golzio, Christelle; Odent, Sylvie; Lequeux, Léopoldine; Vigouroux, Adeline; Martinovic-Bouriel, Jelena; Tiziano, Francesco Danilo; Masini, Lucia; Piro, Francesca; Maragliano, Giovanna; Delezoide, Anne-Lise; Attié-Bitach, Tania; Manouvrier-Hanu, Sylvie; Etchevers, Heather C; Calvas, Patrick

2009-05-01

Matthew-Wood, Spear, PDAC or MCOPS9 syndrome are alternative names used to refer to combinations of microphthalmia/anophthalmia, malformative cardiac defects, pulmonary dysgenesis, and diaphragmatic hernia. Recently, mutations in STRA6, encoding a membrane receptor for vitamin A-bearing plasma retinol binding protein, have been identified in such patients. We performed STRA6 molecular analysis in three fetuses and one child diagnosed with Matthew-Wood syndrome and in three siblings where two adult living brothers are affected with combinations of clinical anophthalmia, tetralogy of Fallot, and mental retardation. Among these patients, six novel mutations were identified, bringing the current total of known STRA6 mutations to seventeen. We extensively reviewed clinical data pertaining to all twenty-one reported patients with STRA6 mutations (the seven of this report and fourteen described elsewhere) and discuss additional features that may be part of the syndrome. The clinical spectrum associated with STRA6 deficiency is even more variable than initially described. Copyright 2009 Wiley-Liss, Inc.

The Matthew effect in science funding.

PubMed

Bol, Thijs; de Vaan, Mathijs; van de Rijt, Arnout

2018-05-08

A classic thesis is that scientific achievement exhibits a "Matthew effect": Scientists who have previously been successful are more likely to succeed again, producing increasing distinction. We investigate to what extent the Matthew effect drives the allocation of research funds. To this end, we assembled a dataset containing all review scores and funding decisions of grant proposals submitted by recent PhDs in a €2 billion granting program. Analyses of review scores reveal that early funding success introduces a growing rift, with winners just above the funding threshold accumulating more than twice as much research funding (€180,000) during the following eight years as nonwinners just below it. We find no evidence that winners' improved funding chances in subsequent competitions are due to achievements enabled by the preceding grant, which suggests that early funding itself is an asset for acquiring later funding. Surprisingly, however, the emergent funding gap is partly created by applicants, who, after failing to win one grant, apply for another grant less often.

Cumulative advantages and the emergence of social and ethnic inequality: Matthew effects in reading and mathematics development within elementary schools?

PubMed

Baumert, Jürgen; Nagy, Gabriel; Lehmann, Rainer

2012-01-01

This article examines the development of social and ethnic disparities in academic achievement in elementary schooling. It investigated whether reading and mathematics development in 136 mixed-ability classes shows path-dependent processes of cumulative advantage (Matthew effects) from Grades 4 to 6 (Grade 4 mean age = 10.62, SD = 0.57) resulting in growing inequality. Status-dependent processes of cumulative advantage, their interaction with path-dependent processes, and consequences for the degree of social and ethnic inequality are examined. Two complementary methods for analyzing multilevel data are used: growth curve and quasi-simplex models. No evidence for a Matthew effect was found in either domain. A compensation effect emerged for reading, to the benefit of ethnic minorities. A fan-spread effect was found for mathematics, partly attributable to status-dependent processes of cumulative advantage. © 2012 The Authors. Child Development © 2012 Society for Research in Child Development, Inc.

Reactivity Coefficient Calculation for AP1000 Reactor Using the NODAL3 Code

NASA Astrophysics Data System (ADS)

Pinem, Surian; Malem Sembiring, Tagor; Tukiran; Deswandri; Sunaryo, Geni Rina

2018-02-01

The reactivity coefficient is a very important parameter for inherent safety and stability of nuclear reactors operation. To provide the safety analysis of the reactor, the calculation of changes in reactivity caused by temperature is necessary because it is related to the reactor operation. In this paper, the temperature reactivity coefficients of fuel and moderator of the AP1000 core are calculated, as well as the moderator density and boron concentration. All of these coefficients are calculated at the hot full power condition (HFP). All neutron diffusion constant as a function of temperature, water density and boron concentration were generated by the SRAC2006 code. The core calculations for determination of the reactivity coefficient parameter are done by using NODAL3 code. The calculation results show that the fuel temperature, moderator temperature and boron reactivity coefficients are in the range between -2.613 pcm/°C to -4.657pcm/°C, -1.00518 pcm/°C to 1.00649 pcm/°C and -9.11361 pcm/ppm to -8.0751 pcm/ppm, respectively. For the water density reactivity coefficients, the positive reactivity occurs at the water temperature less than 190 °C. The calculation results show that the reactivity coefficients are accurate because the results have a very good agreement with the design value.

Cloning, expression, purification, crystallization and X-ray crystallographic analysis of recombinant human C1ORF123 protein

PubMed Central

Rahaman, Siti Nurulnabila A.; Mat Yusop, Jastina; Mohamed-Hussein, Zeti-Azura; Ho, Kok Lian; Teh, Aik-Hong; Waterman, Jitka; Ng, Chyan Leong

2016-01-01

C1ORF123 is a human hypothetical protein found in open reading frame 123 of chromosome 1. The protein belongs to the DUF866 protein family comprising eukaryote-conserved proteins with unknown function. Recent proteomic and bioinformatic analyses identified the presence of C1ORF123 in brain, frontal cortex and synapses, as well as its involvement in endocrine function and polycystic ovary syndrome (PCOS), indicating the importance of its biological role. In order to provide a better understanding of the biological function of the human C1ORF123 protein, the characterization and analysis of recombinant C1ORF123 (rC1ORF123), including overexpression and purification, verification by mass spectrometry and a Western blot using anti-C1ORF123 antibodies, crystallization and X-ray diffraction analysis of the protein crystals, are reported here. The rC1ORF123 protein was crystallized by the hanging-drop vapor-diffusion method with a reservoir solution comprised of 20% PEG 3350, 0.2 M magnesium chloride hexahydrate, 0.1 M sodium citrate pH 6.5. The crystals diffracted to 1.9 Å resolution and belonged to an orthorhombic space group with unit-cell parameters a = 59.32, b = 65.35, c = 95.05 Å. The calculated Matthews coefficient (V M) value of 2.27 Å3 Da−1 suggests that there are two molecules per asymmetric unit, with an estimated solvent content of 45.7%. PMID:26919524

A New Structure-Activity Relationship (SAR) Model for Predicting Drug-Induced Liver Injury, Based on Statistical and Expert-Based Structural Alerts

PubMed Central

Pizzo, Fabiola; Lombardo, Anna; Manganaro, Alberto; Benfenati, Emilio

2016-01-01

The prompt identification of chemical molecules with potential effects on liver may help in drug discovery and in raising the levels of protection for human health. Besides in vitro approaches, computational methods in toxicology are drawing attention. We built a structure-activity relationship (SAR) model for evaluating hepatotoxicity. After compiling a data set of 950 compounds using data from the literature, we randomly split it into training (80%) and test sets (20%). We also compiled an external validation set (101 compounds) for evaluating the performance of the model. To extract structural alerts (SAs) related to hepatotoxicity and non-hepatotoxicity we used SARpy, a statistical application that automatically identifies and extracts chemical fragments related to a specific activity. We also applied the chemical grouping approach for manually identifying other SAs. We calculated accuracy, specificity, sensitivity and Matthews correlation coefficient (MCC) on the training, test and external validation sets. Considering the complexity of the endpoint, the model performed well. In the training, test and external validation sets the accuracy was respectively 81, 63, and 68%, specificity 89, 33, and 33%, sensitivity 93, 88, and 80% and MCC 0.63, 0.27, and 0.13. Since it is preferable to overestimate hepatotoxicity rather than not to recognize unsafe compounds, the model's architecture followed a conservative approach. As it was built using human data, it might be applied without any need for extrapolation from other species. This model will be freely available in the VEGA platform. PMID:27920722

General Matthew B. Ridgway: Attributes of Battle Command and Decision-Making

DTIC Science & Technology

1998-02-13

information dominance require the attributes of future battle commanders be different than those of the past? This paper focuses on the intellectual and personality traits of General Matthew B. Ridgway as they apply to operational command and decision-making. These traits are considered essential for analysis and serve as a framework in which to examine their applicability to future command. The essential qualities of an operational commander are divided into two categories: intellect and personality. Each category is further divided into elemental traits. The application

DART Support for Hurricane Matthew

NASA Image and Video Library

2016-10-26

Following Hurricane Matthew, repairs have been made to the roof of the Operations Support Building (OSB) II in the Launch Complex 39 area at NASA's Kennedy Space Center in Florida. Assessments and repairs continue on various structures and facilities across the spaceport, part of the ongoing recovery from the storm, which passed to the east of Kennedy on Oct. 6 and 7, 2016. The center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected.

Legends Lecture Series III

NASA Image and Video Library

2011-07-27

Marina Benigno (far right) at Stennis Space Center, welcomes former administrative assistants and secretaries to the third Legends Lecture Series session. Lecture participants spoke about their work experiences with Stennis directors and deputy directors. Panel participants included Janet Austill (l to r), Mary Lou Matthews, Helen Paul, Wanda Howard, Ann Westendorf and Mary Gene Dick. Austill, Howard and Westendorf all worked with center directors during their Stennis careers. Dick, Matthews and Paul served with deputy directors at Stennis. The Legends Lecture Series is part of a yearlong celebration of the 50th anniversary of Stennis Space Center.

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

NASA Technical Reports Server (NTRS)

Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

1991-01-01

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Interactions of satellite-speed helium atoms with satellite surfaces. 3: Drag coefficients from spatial and energy distributions of reflected helium atoms

NASA Technical Reports Server (NTRS)

Sharma, P. K.; Knuth, E. L.

1977-01-01

Spatial and energy distributions of helium atoms scattered from an anodized 1235-0 aluminum surface as well as the tangential and normal momentum accommodation coefficients calculated from these distributions are reported. A procedure for calculating drag coefficients from measured values of spatial and energy distributions is given. The drag coefficient calculated for a 6061 T-6 aluminum sphere is included.

Influence of diffuse reflectance measurement accuracy on the scattering coefficient in determination of optical properties with integrating sphere optics (a secondary publication).

PubMed

Horibe, Takuro; Ishii, Katsunori; Fukutomi, Daichi; Awazu, Kunio

2015-12-30

An estimation error of the scattering coefficient of hemoglobin in the high absorption wavelength range has been observed in optical property calculations of blood-rich tissues. In this study, the relationship between the accuracy of diffuse reflectance measurement in the integrating sphere and calculated scattering coefficient was evaluated with a system to calculate optical properties combined with an integrating sphere setup and the inverse Monte Carlo simulation. Diffuse reflectance was measured with the integrating sphere using a small incident port diameter and optical properties were calculated. As a result, the estimation error of the scattering coefficient was improved by accurate measurement of diffuse reflectance. In the high absorption wavelength range, the accuracy of diffuse reflectance measurement has an effect on the calculated scattering coefficient.

Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

PubMed

Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

2017-02-01

This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

Description of a Computer Program Written for Approach and Landing Test Post Flight Data Extraction of Proximity Separation Aerodynamic Coefficients and Aerodynamic Data Base Verification

NASA Technical Reports Server (NTRS)

Homan, D. J.

1977-01-01

A computer program written to calculate the proximity aerodynamic force and moment coefficients of the Orbiter/Shuttle Carrier Aircraft (SCA) vehicles based on flight instrumentation is described. The ground reduced aerodynamic coefficients and instrumentation errors (GRACIE) program was developed as a tool to aid in flight test verification of the Orbiter/SCA separation aerodynamic data base. The program calculates the force and moment coefficients of each vehicle in proximity to the other, using the load measurement system data, flight instrumentation data and the vehicle mass properties. The uncertainty in each coefficient is determined, based on the quoted instrumentation accuracies. A subroutine manipulates the Orbiter/747 Carrier Separation Aerodynamic Data Book to calculate a comparable set of predicted coefficients for comparison to the calculated flight test data.

Efficiency of the energy transfer in the FMO complex using hierarchical equations on Graphics Processing Units

NASA Astrophysics Data System (ADS)

Kramer, Tobias; Kreisbeck, Christoph; Rodriguez, Mirta; Hein, Birgit

2011-03-01

We study the efficiency of the energy transfer in the Fenna-Matthews-Olson complex solving the non-Markovian hierarchical equations (HE) proposed by Ishizaki and Fleming in 2009, which include properly the reorganization process. We compare it to the Markovian approach and find that the Markovian dynamics overestimates the thermalization rate, yielding higher efficiencies than the HE. Using the high-performance of graphics processing units (GPU) we cover a large range of reorganization energies and temperatures and find that initial quantum beatings are important for the energy distribution, but of limited influence to the efficiency. Our efficient GPU implementation of the HE allows us to calculate nonlinear spectra of the FMO complex. References see www.quantumdynamics.de

Optimal state transfer of a single dissipative two-level system

NASA Astrophysics Data System (ADS)

Jirari, Hamza; Wu, Ning

2016-04-01

Optimal state transfer of a single two-level system (TLS) coupled to an Ohmic boson bath via off-diagonal TLS-bath coupling is studied by using optimal control theory. In the weak system-bath coupling regime where the time-dependent Bloch-Redfield formalism is applicable, we obtain the Bloch equation to probe the evolution of the dissipative TLS in the presence of a time-dependent external control field. By using the automatic differentiation technique to compute the gradient for the cost functional, we calculate the optimal transfer integral profile that can achieve an ideal transfer within a dimer system in the Fenna-Matthews-Olson (FMO) model. The robustness of the control profile against temperature variation is also analyzed.

On the adequacy of modeling the concentration dependences of the activity coefficients for the components of solutions

NASA Astrophysics Data System (ADS)

Sergievskii, V. V.; Rudakov, A. M.

2006-11-01

An analysis of the accepted methods for calculating the activity coefficients for the components of binary aqueous solutions was performed. It was demonstrated that the use of the osmotic coefficients in auxiliary calculations decreases the accuracy of estimates of the activity coefficients. The possibility of calculating the activity coefficient of the solute from the concentration dependence of the water activity was examined. It was established that, for weak electrolytes, the interpretation of data on heterogeneous equilibria within the framework of the standard assumption that the dissociation is complete encounters serious difficulties.

Innovation Expo

NASA Image and Video Library

2017-10-31

U.S. Patent plaques were awarded to, second from left, Mark Lewis, Adam Dokos, Robert Mueller, Jeffrey Carlson and Ivan Townsend III, for their invention, Dust Tolerant Connectors, during the 2017 Innovation Expo at NASA's Kennedy Space Center in Florida. Not pictured: Gary Basin, Matthew Branch, Kevin Murtland, Matthew Nugent and Gabor Tamasy. At left is Kelvin Manning, Kennedy's associate director. At far right is Dave Makufka, Kennedy's Technology Transfer Program manager. The purpose of the annual two-day expo is to help foster innovation and creativity among the Kennedy workforce. The event included several keynote speakers, training opportunities, an innovation showcase and the KSC Kickstart competition.

Purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies of great cormorant (Phalacrocorax carbo) haemoglobin

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

Jagadeesan, G.; Malathy, P.; Gunasekaran, K.

2014-10-25

The great cormorant hemoglobin has been isolated, purified and crystallized and the three dimensional structure is solved using molecular replacement technique. Haemoglobin is the iron-containing oxygen-transport metalloprotein that is present in the red blood cells of all vertebrates. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins. Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on cormorant (Phalacrocorax carbo) haemoglobin. Crystals were grown by the hanging-drop vapour-diffusion method using PEG 3350, NaCl and glycerol as precipitants. The crystals belonged to themore » trigonal system P3{sub 1}21, with unit-cell parameters a = b = 55.64, c = 153.38 Å, β = 120.00°; a complete data set was collected to a resolution of 3.5 Å. Matthews coefficient analysis indicated that the crystals contained a half-tetramer in the asymmetric unit.« less

Synthesis, purification and crystallographic studies of the C-terminal sterol carrier protein type 2 (SCP-2) domain of human hydroxysteroid dehydrogenase-like protein 2.

PubMed

Cheng, Zhong; Li, Yao; Sui, Chun; Sun, Xiaobo; Xie, Yong

2015-07-01

Human hydroxysteroid dehydrogenase-like protein 2 (HSDL2) is a member of the short-chain dehydrogenase/reductase (SDR) subfamily of oxidoreductases and contains an N-terminal catalytic domain and a C-termianl sterol carrier protein type 2 (SCP-2) domain. In this study, the C-terminal SCP-2 domain of human HSDL2, including residues Lys318-Arg416, was produced in Escherichia coli, purified and crystallized. X-ray diffraction data were collected to 2.10 Å resolution. The crystal belonged to the trigonal space group P3(1)21 (or P3(2)21), with unit-cell parameters a = b = 70.4, c = 60.6 Å, α = β = 90, γ = 120°. Two protein molecules are present in the asymmetric unit, resulting in a Matthews coefficient of 2.16 Å(3) Da(-1) and an approximate solvent content of 43%.

Expression, purification and preliminary X-ray analysis of the C-terminal domain of an arginine repressor protein from Mycobacterium tuberculosis

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

Lu, George J.; Garen, Craig R.; Cherney, Maia M.

2007-11-01

The C-terminal portion of the arginine repressor protein from M. tuberculosis H37Rv has been crystallized. The complete transcriptional factor regulates arginine biosynthesis by binding operator DNA when arginine is bound at the C-terminal domain. The gene product of an open reading frame Rv1657 from Mycobacterium tuberculosis is a putative arginine repressor protein (ArgR), a transcriptional factor that regulates the expression of arginine-biosynthetic enzymes. Rv1657 was expressed and purified and a C-terminal domain was crystallized using the hanging-drop vapour-diffusion method. Diffraction data were collected and processed to a resolution of 2.15 Å. The crystals belong to space group P1 and themore » Matthews coefficient suggests that the crystals contain six C-terminal domain molecules per unit cell. Previous structural and biochemical studies on the arginine repressor proteins from other organisms have likewise shown the presence of six molecules per unit cell.« less

FraudMiner: A Novel Credit Card Fraud Detection Model Based on Frequent Itemset Mining

PubMed Central

Seeja, K. R.; Zareapoor, Masoumeh

2014-01-01

This paper proposes an intelligent credit card fraud detection model for detecting fraud from highly imbalanced and anonymous credit card transaction datasets. The class imbalance problem is handled by finding legal as well as fraud transaction patterns for each customer by using frequent itemset mining. A matching algorithm is also proposed to find to which pattern (legal or fraud) the incoming transaction of a particular customer is closer and a decision is made accordingly. In order to handle the anonymous nature of the data, no preference is given to any of the attributes and each attribute is considered equally for finding the patterns. The performance evaluation of the proposed model is done on UCSD Data Mining Contest 2009 Dataset (anonymous and imbalanced) and it is found that the proposed model has very high fraud detection rate, balanced classification rate, Matthews correlation coefficient, and very less false alarm rate than other state-of-the-art classifiers. PMID:25302317

FraudMiner: a novel credit card fraud detection model based on frequent itemset mining.

PubMed

Seeja, K R; Zareapoor, Masoumeh

2014-01-01

This paper proposes an intelligent credit card fraud detection model for detecting fraud from highly imbalanced and anonymous credit card transaction datasets. The class imbalance problem is handled by finding legal as well as fraud transaction patterns for each customer by using frequent itemset mining. A matching algorithm is also proposed to find to which pattern (legal or fraud) the incoming transaction of a particular customer is closer and a decision is made accordingly. In order to handle the anonymous nature of the data, no preference is given to any of the attributes and each attribute is considered equally for finding the patterns. The performance evaluation of the proposed model is done on UCSD Data Mining Contest 2009 Dataset (anonymous and imbalanced) and it is found that the proposed model has very high fraud detection rate, balanced classification rate, Matthews correlation coefficient, and very less false alarm rate than other state-of-the-art classifiers.

Sequence-Based Prediction of RNA-Binding Proteins Using Random Forest with Minimum Redundancy Maximum Relevance Feature Selection.

PubMed

Ma, Xin; Guo, Jing; Sun, Xiao

2015-01-01

The prediction of RNA-binding proteins is one of the most challenging problems in computation biology. Although some studies have investigated this problem, the accuracy of prediction is still not sufficient. In this study, a highly accurate method was developed to predict RNA-binding proteins from amino acid sequences using random forests with the minimum redundancy maximum relevance (mRMR) method, followed by incremental feature selection (IFS). We incorporated features of conjoint triad features and three novel features: binding propensity (BP), nonbinding propensity (NBP), and evolutionary information combined with physicochemical properties (EIPP). The results showed that these novel features have important roles in improving the performance of the predictor. Using the mRMR-IFS method, our predictor achieved the best performance (86.62% accuracy and 0.737 Matthews correlation coefficient). High prediction accuracy and successful prediction performance suggested that our method can be a useful approach to identify RNA-binding proteins from sequence information.

Crystallization and preliminary X-ray crystallographic analysis of carboxyl-terminal region 4 of SigR from Streptomyces coelicolor A3(2)

PubMed Central

Kim, Keon Young; Kim, Sunmin; Park, Jeong Kuk; Song, HyoJin; Park, SangYoun

2014-01-01

Full-length SigR from Streptomyces coelicolor A3(2) was overexpressed in Escherichia coli, purified and submitted to crystallization trials using either polyethylene glycol 3350 or 4000 as a precipitant. X-ray diffraction data were collected to 2.60 Å resolution under cryoconditions using synchrotron X-rays. The crystal packs in space group P43212, with unit-cell parameters a = b = 42.14, c = 102.02 Å. According to the Matthews coefficient, the crystal asymmetric unit cannot contain the full-length protein. Molecular replacement with the known structures of region 2 and region 4 as independent search models indicates that the crystal contains only the −35 element-binding carboxyl-terminal region 4 of full-length SigR. Mass-spectrometric analysis of the harvested crystal confirms this, suggesting a crystal volume per protein weight (V M) of 2.24 Å3 Da−1 and 45.1% solvent content. PMID:24915084

3,6-Anhydro-L-galactonate cycloisomerase from Vibrio sp. strain EJY3: crystallization and X-ray crystallographic analysis.

PubMed

Lee, Saeyoung; Yun, Eun Ju; Kim, Kyoung Heon; Kim, Hye Yeon; Choi, In Geol

2017-09-01

3,6-Anhydro-L-galactonate cycloisomerase (ACI), which is found in the marine bacterium Vibrio sp. strain EJY3, converts 3,6-anhydro-L-galactonate into 2-keto-3-deoxygalactonate. ACI is a key enzyme in the metabolic pathway of 3,6-anhydro-L-galactose (AHG). Study of AHG metabolism is important for the efficient fermentation of agar and biofuel production, because AHG is a sugar that is non-fermentable by commercial microorganisms. The aci gene from Vibrio sp. strain EJY3 was cloned, and the recombinant protein was overexpressed and crystallized in order to determine the structure and understand the function of the protein. The crystals diffracted to 2.2 Å resolution and belonged to space group P4 1 2 1 2 or P4 3 2 1 2, with unit-cell parameters a = b = 87.9, c = 143.5 Å. The Matthews coefficient was 2.3 Å 3  Da -1 , with a solvent content of 47%.

Classification of Breast Cancer Resistant Protein (BCRP) Inhibitors and Non-Inhibitors Using Machine Learning Approaches.

PubMed

Belekar, Vilas; Lingineni, Karthik; Garg, Prabha

2015-01-01

The breast cancer resistant protein (BCRP) is an important transporter and its inhibitors play an important role in cancer treatment by improving the oral bioavailability as well as blood brain barrier (BBB) permeability of anticancer drugs. In this work, a computational model was developed to predict the compounds as BCRP inhibitors or non-inhibitors. Various machine learning approaches like, support vector machine (SVM), k-nearest neighbor (k-NN) and artificial neural network (ANN) were used to develop the models. The Matthews correlation coefficients (MCC) of developed models using ANN, k-NN and SVM are 0.67, 0.71 and 0.77, and prediction accuracies are 85.2%, 88.3% and 90.8% respectively. The developed models were tested with a test set of 99 compounds and further validated with external set of 98 compounds. Distribution plot analysis and various machine learning models were also developed based on druglikeness descriptors. Applicability domain is used to check the prediction reliability of the new molecules.

Prediction of B-cell linear epitopes with a combination of support vector machine classification and amino acid propensity identification.

PubMed

Wang, Hsin-Wei; Lin, Ya-Chi; Pai, Tun-Wen; Chang, Hao-Teng

2011-01-01

Epitopes are antigenic determinants that are useful because they induce B-cell antibody production and stimulate T-cell activation. Bioinformatics can enable rapid, efficient prediction of potential epitopes. Here, we designed a novel B-cell linear epitope prediction system called LEPS, Linear Epitope Prediction by Propensities and Support Vector Machine, that combined physico-chemical propensity identification and support vector machine (SVM) classification. We tested the LEPS on four datasets: AntiJen, HIV, a newly generated PC, and AHP, a combination of these three datasets. Peptides with globally or locally high physicochemical propensities were first identified as primitive linear epitope (LE) candidates. Then, candidates were classified with the SVM based on the unique features of amino acid segments. This reduced the number of predicted epitopes and enhanced the positive prediction value (PPV). Compared to four other well-known LE prediction systems, the LEPS achieved the highest accuracy (72.52%), specificity (84.22%), PPV (32.07%), and Matthews' correlation coefficient (10.36%).

40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 22 2013-07-01 2013-07-01 false Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98...—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production...

40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 21 2014-07-01 2014-07-01 false Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98...—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production...

40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 21 2011-07-01 2011-07-01 false Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98...—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production...

40 CFR Table F-1 to Subpart F of... - Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 22 2012-07-01 2012-07-01 false Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production F Table F-1 to Subpart F of Part 98...—Slope and Overvoltage Coefficients for the Calculation of PFC Emissions From Aluminum Production...

In silico models for predicting ready biodegradability under REACH: a comparative study.

PubMed

Pizzo, Fabiola; Lombardo, Anna; Manganaro, Alberto; Benfenati, Emilio

2013-10-01

REACH (Registration Evaluation Authorization and restriction of Chemicals) legislation is a new European law which aims to raise the human protection level and environmental health. Under REACH all chemicals manufactured or imported for more than one ton per year must be evaluated for their ready biodegradability. Ready biodegradability is also used as a screening test for persistent, bioaccumulative and toxic (PBT) substances. REACH encourages the use of non-testing methods such as QSAR (quantitative structure-activity relationship) models in order to save money and time and to reduce the number of animals used for scientific purposes. Some QSAR models are available for predicting ready biodegradability. We used a dataset of 722 compounds to test four models: VEGA, TOPKAT, BIOWIN 5 and 6 and START and compared their performance on the basis of the following parameters: accuracy, sensitivity, specificity and Matthew's correlation coefficient (MCC). Performance was analyzed from different points of view. The first calculation was done on the whole dataset and VEGA and TOPKAT gave the best accuracy (88% and 87% respectively). Then we considered the compounds inside and outside the training set: BIOWIN 6 and 5 gave the best results for accuracy (81%) outside training set. Another analysis examined the applicability domain (AD). VEGA had the highest value for compounds inside the AD for all the parameters taken into account. Finally, compounds outside the training set and in the AD of the models were considered to assess predictive ability. VEGA gave the best accuracy results (99%) for this group of chemicals. Generally, START model gave poor results. Since BIOWIN, TOPKAT and VEGA models performed well, they may be used to predict ready biodegradability. Copyright © 2013 Elsevier B.V. All rights reserved.

Diffusion coefficients of nitric oxide in water: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Pokharel, Sunil; Pantha, Nurapati; Adhikari, N. P.

2016-09-01

Self-diffusion coefficients along with the mutual diffusion coefficients of nitric oxide (NO) and SPC/E water (H2O) as solute and solvent of the mixture, have been studied within the framework of classical molecular dynamics level of calculations using GROMACS package. The radial distribution function (RDF) of the constituent compounds are calculated to study solute-solute, solute-solvent and solvent-solvent molecular interactions as a function of temperature. A dilute solution of five NO molecules (mole fraction 0.018) and 280 H2O molecules (mole fraction 0.982) has been taken as the sample. The self-diffusion coefficient of the solvent is calculated by using mean square displacement (MSD) where as that for solute (NO) is calculated by using MSD and velocity auto-correlation function (VACF). The results are then compared with the available experimental values. The results from the present work for water come in good agreement, very precise at low temperatures, with the experimental values. The diffusion coefficients of NO, on the other hands, agree well with the available theoretical studies, and also with experiment at low temperatures (up to 310 K). The results at the higher temperatures (up to 333 K), however, deviate significantly with the experimental observations. Also, the mutual diffusion coefficients of NO in water have been calculated by using Darken’s relation. The temperature dependence of the calculated diffusion coefficients follow the Arrhenius behavior.

Extinction coefficients of CC and CC bands in ethyne and ethene molecules interacting with Cu+ and Ag+ in zeolites--IR studies and quantumchemical DFT calculations.

PubMed

Kozyra, Paweł; Góra-Marek, Kinga; Datka, Jerzy

2015-02-05

The values of extinction coefficients of CC and CC IR bands of ethyne and ethene interacting with Cu+ and Ag+ in zeolites were determined in quantitative IR experiments and also by quantumchemical DFT calculations with QM/MM method. Both experimental and calculated values were in very good agreement validating the reliability of calculations. The values of extinction coefficients of ethyne and ethene interacting with bare cations and cations embedded in zeolite-like clusters were calculated. The interaction of organic molecules with Cu+ and Ag+ in zeolites ZSM-5 and especially charge transfers between molecule, cation and zeolite framework was also discussed in relation to the values of extinction coefficients. Copyright © 2014 Elsevier B.V. All rights reserved.

Computed rate coefficients and product yields for c-C5H5 + CH3 --> products.

PubMed

Sharma, Sandeep; Green, William H

2009-08-06

Using quantum chemical methods, we have explored the region of the C6H8 potential energy surface that is relevant in predicting the rate coefficients of various wells and major product channels following the reaction between cyclopentadienyl radical and methyl radical, c-C5H5 + CH3. Variational transition state theory is used to calculate the high-pressure-limit rate coefficient for all of the barrierless reactions. RRKM theory and the master equation are used to calculate the pressure dependent rate coefficients for 12 reactions. The calculated results are compared with the limited experimental data available in the literature and the agreement between the two is quite good. All of the rate coefficients calculated in this work are tabulated and can be used in building detailed chemical kinetic models.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

A beach area is seen during a survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

NASA SAVE Award Winner

NASA Image and Video Library

2012-01-09

NASA Goddard Space Flight Center Financial Manager and White House 2011 SAVE award winner Matthew Ritsko is seen during a television interview at NASA Headquarters shortly after meeting with President Obama at the White House on Monday, Jan. 9, 2011, in Washington. The Presidential Securing Americans' Value and Efficiency (SAVE) program gives front-line federal workers the chance to submit their ideas on how their agencies can save money and work more efficiently. Matthew's proposal calls for NASA to create a "lending library" where specialized space tools and hardware purchased by one NASA organization will be made available to other NASA programs and projects. Photo Credit: (NASA/Bill Ingalls)

Remembering John M. Olson (1929-2017).

PubMed

Blankenship, Robert E; Brune, Daniel C; Olson, Jon C

2018-02-19

Here we provide reflections of and a tribute to John M. Olson, a pioneering researcher in photosynthesis. We trace his career, which began at Wesleyan University and the University of Pennsylvania, and continued at Utrech in The Netherlands, Brookhaven National Laboratory, and Odense University in Denmark. He was the world expert on pigment organization in the green photosynthetic bacteria, and discovered and characterized the first chlorophyll-containing protein, which has come to be known as the Fenna-Matthews-Olson (FMO) protein. He also thought and wrote extensively on the origin and early evolution of photosynthesis. We include personal comments from Brian Matthews, Raymond Cox, Paolo Gerola, Beverly Pierson and Jon Olson.

Global data bases on distribution, characteristics and methane emission of natural wetlands: Documentation of archived data tape

NASA Technical Reports Server (NTRS)

Matthews, Elaine

1989-01-01

Global digital data bases on the distribution and environmental characteristics of natural wetlands, compiled by Matthews and Fung (1987), were archived for public use. These data bases were developed to evaluate the role of wetlands in the annual emission of methane from terrestrial sources. Five global 1 deg latitude by 1 deg longitude arrays are included on the archived tape. The arrays are: (1) wetland data source, (2) wetland type, (3) fractional inundation, (4) vegetation type, and (5) soil type. The first three data bases on wetland locations were published by Matthews and Fung (1987). The last two arrays contain ancillary information about these wetland locations: vegetation type is from the data of Matthews (1983) and soil type from the data of Zobler (1986). Users should consult original publications for complete discussion of the data bases. This short paper is designed only to document the tape, and briefly explain the data sets and their initial application to estimating the annual emission of methane from natural wetlands. Included is information about array characteristics such as dimensions, read formats, record lengths, blocksizes and value ranges, and descriptions and translation tables for the individual data bases.

Living shorelines enhanced the resilience of saltmarshes to Hurricane Matthew (2016).

PubMed

Smith, Carter S; Puckett, Brandon; Gittman, Rachel K; Peterson, Charles H

2018-06-01

Nature-based solutions, such as living shorelines, have the potential to restore critical ecosystems, enhance coastal sustainability, and increase resilience to natural disasters; however, their efficacy during storm events compared to traditional hardened shorelines is largely untested. This is a major impediment to their implementation and promotion to policy-makers and homeowners. To address this knowledge gap, we evaluated rock sill living shorelines as compared to natural marshes and hardened shorelines (i.e., bulkheads) in North Carolina, USA for changes in surface elevation, Spartina alterniflora stem density, and structural damage from 2015 to 2017, including before and after Hurricane Matthew (2016). Our results show that living shorelines exhibited better resistance to landward erosion during Hurricane Matthew than bulkheads and natural marshes. Additionally, living shorelines were more resilient than hardened shorelines, as they maintained landward elevation over the two-year study period without requiring any repair. Finally, rock sill living shorelines were able to enhance S. alterniflora stem densities over time when compared to natural marshes. Our results suggest that living shorelines have the potential to improve coastal resilience while supporting important coastal ecosystems. © 2018 by the Ecological Society of America.

Hurricane Matthew (2016) and its Storm Surge Inundation under Global Warming Scenarios: Application of an Interactively Coupled Atmosphere-Ocean Model

NASA Astrophysics Data System (ADS)

Jisan, M. A.; Bao, S.; Pietrafesa, L.; Pullen, J.

2017-12-01

An interactively coupled atmosphere-ocean model was used to investigate the impacts of future ocean warming, both at the surface and the layers below, on the track and intensity of a hurricane and its associated storm surge and inundation. The category-5 hurricane Matthew (2016), which made landfall on the South Carolina coast of the United States, was used for the case study. Future ocean temperature changes and sea level rise (SLR) were estimated based on the projection of Inter-Governmental Panel on Climate Change (IPCC)'s Representative Concentration Pathway scenarios RCP 2.6 and RCP 8.5. After being validated with the present-day observational data, the model was applied to simulate the changes in track, intensity, storm surge and inundation that Hurricane Matthew would cause under future climate change scenarios. It was found that a significant increase in hurricane intensity, storm surge water level, and inundation area for Hurricane Matthew under future ocean warming and SLR scenarios. For example, under the RCP 8.5 scenario, the maximum wind speed would increase by 17 knots (14.2%), the minimum sea level pressure would decrease by 26 hPa (2.85%), and the inundated area would increase by 401 km2 (123%). By including the effect of SLR for the middle-21st-century scenario, the inundated area will further increase by up to 49.6%. The increase in the hurricane intensity and the inundated area was also found for the RCP 2.6 scenario. The response of sea surface temperature was analyzed to investigate the change in intensity. A comparison was made between the impacts when only the sea surface warming is considered versus when both the sea surface and the underneath layers are considered. These results showed that even without the effect of SLR, the storm surge level and the inundated area would be higher due to the increased hurricane intensity under the influence of the future warmer ocean temperature. The coupled effect of ocean warming and SLR would cause the hurricane-induced storm surge and inundation to be amplified. The relative importance of the ocean warming versus the SLR was evaluated. Keywords: Hurricane Matthew, Global Warming, Coupled Atmosphere-Ocean Model, Air-Sea interactions, Storm Surge, Inundation

Note on use of slope diffraction coefficients for aperture antennas on finite ground planes

NASA Technical Reports Server (NTRS)

Cockrell, C. R.; Beck, F. B.

1995-01-01

The use of slope diffraction coefficients along with regular diffraction coefficients for calculating the radiation patterns of aperture antennas in a finite ground plane is investigated. Explicit expressions for regular diffraction coefficients and slope diffraction coefficients are presented. The expressions for the incident magnetic field in terms of the magnetic current in the aperture are given. The slope of the incident magnetic field is calculated and closed form expressions are presented.

Prediction of distribution coefficient from structure. 1. Estimation method.

PubMed

Csizmadia, F; Tsantili-Kakoulidou, A; Panderi, I; Darvas, F

1997-07-01

A method has been developed for the estimation of the distribution coefficient (D), which considers the microspecies of a compound. D is calculated from the microscopic dissociation constants (microconstants), the partition coefficients of the microspecies, and the counterion concentration. A general equation for the calculation of D at a given pH is presented. The microconstants are calculated from the structure using Hammett and Taft equations. The partition coefficients of the ionic microspecies are predicted by empirical equations using the dissociation constants and the partition coefficient of the uncharged species, which are estimated from the structure by a Linear Free Energy Relationship method. The algorithm is implemented in a program module called PrologD.

Ridge: a computer program for calculating ridge regression estimates

Treesearch

Donald E. Hilt; Donald W. Seegrist

1977-01-01

Least-squares coefficients for multiple-regression models may be unstable when the independent variables are highly correlated. Ridge regression is a biased estimation procedure that produces stable estimates of the coefficients. Ridge regression is discussed, and a computer program for calculating the ridge coefficients is presented.

The informativeness of coefficients a and b of the soil line for the analysis of remote sensing materials

NASA Astrophysics Data System (ADS)

Rukhovich, D. I.; Rukhovich, A. D.; Rukhovich, D. D.; Simakova, M. S.; Kulyanitsa, A. L.; Bryzzhev, A. V.; Koroleva, P. V.

2016-08-01

The coefficients of the soil line are often taken into account in calculations of vegetation indices. These coefficients are usually calculated for the entire satellite image, or are taken as constants without any calculations. In both cases, the informativeness of these coefficients is low and insufficient for the needs of soil mapping. In our study, we calculated soil line coefficients at 8000 lattice points for the territory of Plavsk, Arsen'evsk, and Chern districts of Tula oblast on the basis of 34 Landsat 5, 7, and 8 images obtained in 1985-2014. In order to distinguish between the soil line calculated for a given image and the soil line calculated for lattice points on the basis of dozens of multitemporal images, we suggest that the latter can be referred to as the temporal soil line. The temporal soil line is described by a classical equation: NIR = RED a + b, where a is its slope relative to the horizontal axis (RED), and b is the Y-axis (NIR) intercept. Both coefficients were used to create soil maps. The verification of the maps was performed with the use of data on 1985 soil pits. The informativeness of these coefficients appeared to be sufficient for delineation of eight groups of soils of different taxonomic levels: soddy moderately podzolic soils, soddy slightly podzolic soils, soddy-podzolic soils, light gray forest soils, gray forest soils, dark gray forest soils, podzolized chernozems, and leached chernozems. The b coefficient proved to be more informative, as it allowed us to create the soil map precisely on its basis. In order to create the soil map on the basis of the a coefficient, we had to apply some threshold values of the b coefficient. The bare soil on each of Landsat scenes was separated with the help of the mask of agricultural fields and the notion of the spectral neighborhood of soil line (SNSL).

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Calculation of thermal expansion coefficient of glasses based on topological constraint theory

NASA Astrophysics Data System (ADS)

Zeng, Huidan; Ye, Feng; Li, Xiang; Wang, Ling; Yang, Bin; Chen, Jianding; Zhang, Xianghua; Sun, Luyi

2016-10-01

In this work, the thermal expansion behavior and the structure configuration evolution of glasses were studied. Degree of freedom based on the topological constraint theory is correlated with configuration evolution; considering the chemical composition and the configuration change, the analytical equation for calculating the thermal expansion coefficient of glasses from degree of freedom was derived. The thermal expansion of typical silicate and chalcogenide glasses was examined by calculating their thermal expansion coefficients (TEC) using the approach stated above. The results showed that this approach was energetically favorable for glass materials and revealed the corresponding underlying essence from viewpoint of configuration entropy. This work establishes a configuration-based methodology to calculate the thermal expansion coefficient of glasses that, lack periodic order.

An Improved Method of Predicting Extinction Coefficients for the Determination of Protein Concentration.

PubMed

Hilario, Eric C; Stern, Alan; Wang, Charlie H; Vargas, Yenny W; Morgan, Charles J; Swartz, Trevor E; Patapoff, Thomas W

2017-01-01

Concentration determination is an important method of protein characterization required in the development of protein therapeutics. There are many known methods for determining the concentration of a protein solution, but the easiest to implement in a manufacturing setting is absorption spectroscopy in the ultraviolet region. For typical proteins composed of the standard amino acids, absorption at wavelengths near 280 nm is due to the three amino acid chromophores tryptophan, tyrosine, and phenylalanine in addition to a contribution from disulfide bonds. According to the Beer-Lambert law, absorbance is proportional to concentration and path length, with the proportionality constant being the extinction coefficient. Typically the extinction coefficient of proteins is experimentally determined by measuring a solution absorbance then experimentally determining the concentration, a measurement with some inherent variability depending on the method used. In this study, extinction coefficients were calculated based on the measured absorbance of model compounds of the four amino acid chromophores. These calculated values for an unfolded protein were then compared with an experimental concentration determination based on enzymatic digestion of proteins. The experimentally determined extinction coefficient for the native proteins was consistently found to be 1.05 times the calculated value for the unfolded proteins for a wide range of proteins with good accuracy and precision under well-controlled experimental conditions. The value of 1.05 times the calculated value was termed the predicted extinction coefficient. Statistical analysis shows that the differences between predicted and experimentally determined coefficients are scattered randomly, indicating no systematic bias between the values among the proteins measured. The predicted extinction coefficient was found to be accurate and not subject to the inherent variability of experimental methods. We propose the use of a predicted extinction coefficient for determining the protein concentration of therapeutic proteins starting from early development through the lifecycle of the product. LAY ABSTRACT: Knowing the concentration of a protein in a pharmaceutical solution is important to the drug's development and posology. There are many ways to determine the concentration, but the easiest one to use in a testing lab employs absorption spectroscopy. Absorbance of ultraviolet light by a protein solution is proportional to its concentration and path length; the proportionality constant is the extinction coefficient. The extinction coefficient of a protein therapeutic is usually determined experimentally during early product development and has some inherent method variability. In this study, extinction coefficients of several proteins were calculated based on the measured absorbance of model compounds. These calculated values for an unfolded protein were then compared with experimental concentration determinations based on enzymatic digestion of the proteins. The experimentally determined extinction coefficient for the native protein was 1.05 times the calculated value for the unfolded protein with good accuracy and precision under controlled experimental conditions, so the value of 1.05 times the calculated coefficient was called the predicted extinction coefficient. Comparison of predicted and measured extinction coefficients indicated that the predicted value was very close to the experimentally determined values for the proteins. The predicted extinction coefficient was accurate and removed the variability inherent in experimental methods. © PDA, Inc. 2017.

CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

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

Perfetti, Christopher M; Rearden, Bradley T

2014-01-01

This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

Numerical study of centrifugal compressor stage vaneless diffusers

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Soldatova, K.; Solovieva, O.

2015-08-01

The authors analyzed CFD calculations of flow in vaneless diffusers with relative width in range from 0.014 to 0.100 at inlet flow angles in range from 100 to 450 with different inlet velocity coefficients, Reynolds numbers and surface roughness. The aim is to simulate calculated performances by simple algebraic equations. The friction coefficient that represents head losses as friction losses is proposed for simulation. The friction coefficient and loss coefficient are directly connected by simple equation. The advantage is that friction coefficient changes comparatively little in range of studied parameters. Simple equations for this coefficient are proposed by the authors. The simulation accuracy is sufficient for practical calculations. To create the complete algebraic model of the vaneless diffuser the authors plan to widen this method of modeling to diffusers with different relative length and for wider range of Reynolds numbers.

The General Formulation and Practical Calculation of the Diffusion Coefficient in a Lattice Containing Cavities; FORMULATION GENERALE ET CALCUL PRATIQUE DU COEFFICIENT DE DIFFUSION DANS UN RESEAU COMPORTANT DES CAVITES (in French)

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

Benoist, P.

The calculation of diffusion coefficients in a lattice necessitates the knowledge of a correct method of weighting the free paths of the different constituents. An unambiguous definition of this weighting method is given here, based on the calculation of leakages from a zone of a reactor. The formulation obtained, which is both simple and general, reduces the calculation of diffusion coefficients to that of collision probabilities in the different media; it reveals in the expression for the radial coefficient the series of the terms of angular correlation (cross terms) recently shown by several authors. This formulation is then used tomore » calculate the practical case of a classical type of lattice composed of a moderator and a fuel element surrounded by an empty space. Analytical and numerical comparison of the expressions obtained with those inferred from the theory of BEHRENS shows up the importance of several new terms some of which are linked with the transparency of the fuel element. Cross terms up to the second order are evaluated. A practical formulary is given at the end of the paper. (author) [French] Le calcul des coefficients de diffusion dans un reseau suppose la connaissance d'un mode de ponderation correct des libres parcours des differents constituants. On definit ici sans ambiguite ce mode de ponderation a partir du calcul des fuites hors d'une zone de reacteur. La formulation obtenue, simple et generale, ramene le calcul des coefficients de diffusion a celui des probabilites de collision dans les differents milieux; elle fait apparaitre dans l'expression du coefficient radial la serie des termes de correlation angulaire (termes rectangles), mis en evidence recemment par plusieurs auteurs. Cette formulation est ensuite appliquee au calcul pratique d'un reseau classique, compose d'un moderateur et d'un element combustible entoure d'une cavite; la comparaison analytique et numerique des expressions obtenues avec celles deduites de la theorie de BEHRENS fait apparaitre l'importance de plusieurs termes nouveaux, dont certains sont lies a la transparence de l'element combustible; les termes rectangles sont calcules jusqu'a l'ordre 2. Un formulaire pratique est donne a la fin de cette etude. (auteur)« less

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Central Campus construction site is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

A support building is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The roof of the Operations Support Building I is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The roof of the Operations Support Building II is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Bob Cabana, director of NASA's Kennedy Space Center in Florida, begins an aerial survey of the center on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The NASA News Center is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Beach House is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Vehicle Assembly Building is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Launch Complex 39 area is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Launch Complex 39B is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Launch Complex 39B is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The NASA TV Support Building at the NASA News Center is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Kennedy Space Center Visitor Complex is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

A display area in front of the Vehicle Assembly Building is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

A tree is seen across a road during a survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Damage to a facility roof is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Damaged power lines are seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

The Beach House is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Damage Survey

NASA Image and Video Library

2016-10-08

Damage to a facility roof is seen during an aerial survey of NASA's Kennedy Space Center in Florida on Saturday. The survey was performed to identify structures and facilities that may have sustained damage from Hurricane Matthew as the storm passed to the east of Kennedy on Oct. 6 and 7, 2016. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Rideout Team was on the center as the storm approached and passed.

Hurricane Matthew Recovery Briefing with Center Director Bob Cabana

NASA Image and Video Library

2016-10-11

In the Press Site auditorium of NASA's Kennedy Space Center in Florida, NASA officials speak to media about efforts to recover from Hurricane Matthew. From the left are Mike Curie of NASA Communications, Center Director Bob Cabana and Bob Holl, chief of the Kennedy Damage Assessment and Recovery Team. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Ride-out Team was on the center as the storm approached and passed.

On Growth and Form in context - an interview with Matthew Jarron.

PubMed

Maartens, Aidan

2017-12-01

D'Arcy Thompson was born in 1860, trained in Edinburgh and Cambridge, and held positions in Dundee and St Andrews, where he worked until his death in 1948. On Growth and Form , his classic work on the mathematical patterns and physical rules underlying biological forms, was first published in 1917. To learn more about the book's context, we met Matthew Jarron, Curator of Museum Services at the University of Dundee, in the University's D'Arcy Thompson Zoology Museum. Surrounded by specimens, many of which were collected by Thompson himself, we discussed the legacy of On Growth and Form and the life of the man behind it. © 2017. Published by The Company of Biologists Ltd.

Hurricane Matthew Recovery Briefing

NASA Image and Video Library

2016-10-11

In the Press Site auditorium of NASA's Kennedy Space Center in Florida, NASA officials speak to media about efforts to recover from Hurricane Matthew. From the left are Mike Curie of NASA Communications, Center Director Bob Cabana and Bob Holl, chief of the Kennedy Damage Assessment and Recovery Team. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Ride-out Team was on the center as the storm approached and passed.

Hurricane Matthew Recovery Briefing

NASA Image and Video Library

2016-10-11

In the Press Site auditorium of NASA's Kennedy Space Center in Florida, NASA officials speak to media about efforts to recover from Hurricane Matthew. From the left are Bob Holl, chief of the Kennedy Damage Assessment and Recovery Team, Center Director Bob Cabana and Mike Curie of NASA Communications. Officials determined that the center received some isolated roof damage, damaged support buildings, a few downed power lines, and limited water intrusion. Beach erosion also occurred, although the storm surge was less than expected. NASA closed the center ahead of the storm’s onset and only a small team of specialists known as the Ride-out Team was on the center as the storm approached and passed.

Calculation of Distribution Coefficients of Cobalt and Copper in Matte and Slag Phases in Reduction-Vulcanization Process of Copper Converter Slag

NASA Astrophysics Data System (ADS)

Du, Ke; Li, Hongxu; Zhang, Mingming

2017-11-01

Copper and cobalt are two of the most valuable metals that can be recovered from copper converter slag. In the reduction-vulcanization process, copper is reduced before cobalt, while FeS vulcanizes Cu2O into Cu2S and forms the matte phase. The matte phase can dissolve the reduced metals as solvent. In this study, the distribution coefficient of cobalt between metallic cobalt in matte and CoO in slag, namely L Co, was calculated to be 5000-8500 at the reaction temperature of 1600-1700 K, while the distribution coefficient between CoS and CoO, namely L_{Co}^{{^' } }}, was calculated to be between 6 and 8. The distribution coefficient of copper between metallic copper in matte and Cu2O in slag, namely L Cu, was calculated to be in the range of 7500-8500, while the coefficient between Cu2S and Cu2O, namely L_{Cu}^{{^' } }}, was calculated to be in the range of 60,000-75,000.

VizieR Online Data Catalog: Rate coefficients for H2(v,j)+H2(v',j'

NASA Astrophysics Data System (ADS)

Mandy, M. E.

2016-11-01

State-specific rate coefficients for the dissociation of H2 result of collisions with H2 were calculated for all combinations of (v,j) with an internal energy below 1eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100000K. The resulting state-specific rate coefficients, γ, were parametrized as a function of temperature over the range 600-10000K using: log10γ(t)=a+bz+cz2-d(1/t-1) where t=T/4500K and z=log10t. The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased. (15 data files).

ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.

PubMed

Kim, Seongho

2015-11-01

Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.

A latent class analysis of friendship network types and their predictors in the second half of life.

PubMed

Miche, Martina; Huxhold, Oliver; Stevens, Nan L

2013-07-01

Friendships contribute uniquely to well-being in (late) adulthood. However, studies on friendship often ignore interindividual differences in friendship patterns. The aim of this study was to investigate such differences including their predictors. The study builds on Matthews's qualitative model of friendship styles. Matthews distinguished 3 approaches to friendship differing by number of friends, duration of friendships, and emotional closeness. We used latent class analysis to identify friendship network types in a sample of middle-aged and older adults aged 40-85 years (N = 1,876). Data came from the German Aging Survey (DEAS). Our analysis revealed 4 distinct friendship network types that were in high congruence with Matthews's typology. We identified these as a discerning style, which focuses on few close relationships, an independent style, which refrains from close engagements, and 2 acquisitive styles that both acquire new friends across their whole life course but differ regarding the emotional closeness of their friendships. Socioeconomic status, gender, health, and network-disturbing and network-sustaining variables predicted affiliations with network types. We argue that future studies should consider a holistic view of friendships in order to better understand the association between friendships and well-being in the second half of life.

Theoretical calculation of CH3F/N2-broadening coefficients and their temperature dependence

NASA Astrophysics Data System (ADS)

Jellali, C.; Maaroufi, N.; Aroui, H.

2018-07-01

Using Robert and Bonamy formalism (with parabolic and exact trajectories) based on the semi-classical impact theory, N2-broadening coefficients of methyl fluoride CH3F were calculated for transitions belonging to the PP-, PQ-, PR-, RP-, RQ- and RR- sub-branches of the ν6 perpendicular band near 8.5 μm. The calculations showed the predominance of the dipole-quadruple interaction. The J and K rotational quantum numbers dependencies of the computed coefficients that are consistent with previous measurements were clearly observed in this study. For a fixed value of J, we noticed a decrease in the broadening coefficients, which was more significant at lower J values. In order to deduce the temperature exponent, the N2-broadening coefficients of CH3F were calculated at various temperatures of atmospheric interest between 183 and 296 K with J ≤ 60 and K ≤ 10. These exponents were, in general, J-dependent and K-independent, except for K close to J.

Effective dose rate coefficients for exposure to contaminated soil

DOE PAGES

Veinot, Kenneth G.; Eckerman, Keith F.; Bellamy, Michael B.; ...

2017-05-10

The Oak Ridge National Laboratory Center for Radiation Protection Knowledge has undertaken calculations related to various environmental exposure scenarios. A previous paper reported the results for submersion in radioactive air and immersion in water using age-specific mathematical phantoms. This paper presents age-specific effective dose rate coefficients derived using stylized mathematical phantoms for exposure to contaminated soils. Dose rate coefficients for photon, electron, and positrons of discrete energies were calculated and folded with emissions of 1252 radionuclides addressed in ICRP Publication 107 to determine equivalent and effective dose rate coefficients. The MCNP6 radiation transport code was used for organ dose ratemore » calculations for photons and the contribution of electrons to skin dose rate was derived using point-kernels. Bremsstrahlung and annihilation photons of positron emission were evaluated as discrete photons. As a result, the coefficients calculated in this work compare favorably to those reported in the US Federal Guidance Report 12 as well as by other authors who employed voxel phantoms for similar exposure scenarios.« less

Effective dose rate coefficients for exposure to contaminated soil

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

Veinot, Kenneth G.; Eckerman, Keith F.; Bellamy, Michael B.

The Oak Ridge National Laboratory Center for Radiation Protection Knowledge has undertaken calculations related to various environmental exposure scenarios. A previous paper reported the results for submersion in radioactive air and immersion in water using age-specific mathematical phantoms. This paper presents age-specific effective dose rate coefficients derived using stylized mathematical phantoms for exposure to contaminated soils. Dose rate coefficients for photon, electron, and positrons of discrete energies were calculated and folded with emissions of 1252 radionuclides addressed in ICRP Publication 107 to determine equivalent and effective dose rate coefficients. The MCNP6 radiation transport code was used for organ dose ratemore » calculations for photons and the contribution of electrons to skin dose rate was derived using point-kernels. Bremsstrahlung and annihilation photons of positron emission were evaluated as discrete photons. As a result, the coefficients calculated in this work compare favorably to those reported in the US Federal Guidance Report 12 as well as by other authors who employed voxel phantoms for similar exposure scenarios.« less

The Matthew Effect and widely prescribed pharmaceuticals lacking environmental monitoring: case study of an exposure-assessment vulnerability.

PubMed

Daughton, Christian G

2014-01-01

Assessing ambient exposure to chemical stressors often begins with time-consuming and costly monitoring studies to establish environmental occurrence. Both human and ecological toxicology are currently challenged by the unknowns surrounding low-dose exposure/effects, compounded by the reality that exposure undoubtedly involves mixtures of multiple stressors whose identities and levels can vary over time. Long absent from the assessment process, however, is whether the full scope of the identities of the stressors is sufficiently known. The Matthew Effect (a psychosocial phenomenon sometimes informally called the "bandwagon effect" or "iceberg effect," among others) may adversely bias or corrupt the exposure assessment process. The Matthew Effect is evidenced by decisions that base the selection of stressors to target in environmental monitoring surveys on whether they have been identified in prior studies, rather than considering the possibility that additional, but previously unreported, stressors might also play important roles in an exposure scenario. The possibility that the Matthew Effect might influence the scope of environmental stressor research is explored for the first time in a comprehensive case study that examines the preponderance of "absence of data" (in contrast to positive data and "data of absence") for the environmental occurrence of a very large class of potential chemical stressors associated with ubiquitous consumer use - active pharmaceutical ingredients (APIs). Comprehensive examination of the published data for an array of several hundred of the most frequently used drugs for whether their APIs are environmental contaminants provides a prototype example to catalyze discussion among the many disciplines involved with assessing risk. The findings could help guide the selection of those APIs that might merit targeting for environmental monitoring (based on the absence of data for environmental occurrence) as well as the prescribing of those medications that might have minimal environmental impact (based on data of absence for environmental occurrence). © 2013. Published by Elsevier B.V. All rights reserved.

Effect of concentration dependence of the diffusion coefficient on homogenization kinetics in multiphase binary alloy systems

NASA Technical Reports Server (NTRS)

Tenney, D. R.; Unnam, J.

1978-01-01

Diffusion calculations were performed to establish the conditions under which concentration dependence of the diffusion coefficient was important in single, two, and three phase binary alloy systems. Finite-difference solutions were obtained for each type of system using diffusion coefficient variations typical of those observed in real alloy systems. Solutions were also obtained using average diffusion coefficients determined by taking a logarithmic average of each diffusion coefficient variation considered. The constant diffusion coefficient solutions were used as reference in assessing diffusion coefficient variation effects. Calculations were performed for planar, cylindrical, and spherical geometries in order to compare the effect of diffusion coefficient variations with the effect of interface geometries. In most of the cases considered, the diffusion coefficient of the major-alloy phase was the key parameter that controlled the kinetics of interdiffusion.

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 2: Supplemental system design and maintenance document

NASA Technical Reports Server (NTRS)

Anderson, L. R.; Miller, R. D.

1979-01-01

The LOADS computer program L218 which calculates dynamic load coefficient matrices utilizing the force summation method is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: (1) translational and rotational accelerations, velocities, and displacements; (2) panel aerodynamic forces; (3) net panel forces; and (4) shears, bending moments, and torsions.

Emission coefficients of low temperature thermal iron plasma

NASA Astrophysics Data System (ADS)

Mościcki, T.; Hoffman, J.; Szymański, Z.

2004-03-01

Iron plasma appears during material processing with laser, electric are etc., and has considerable influence on the processing conditions. In this paper emission coefficients of low temperature thermal iron plasma at atmospheric pressure are presented. Net emission coefficients ɛ N have been calculated for pure iron plasma as well as for Fe-Ar and Fe-He plasma mixtures. To calculate the recombination radiation the knowledge of the Biberman factors ξ {fb/z}( T e, λ) is necessary and they have been calculated from the iron photo-ionization cross sections. The calculations allow estimation of energy losses, energy radiated by plasma plume and its comparison with the energy absorbed from laser beam.

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

Gavira, José A.; Jesus, Walleska de; Camara-Artigas, Ana

The haemoglobin II from the clam L. pectinata has been crystallized using counter-diffusion in single capillary in the presence of agarose to improve crystal quality. Initial phases have been obtained by molecular replacement. Haemoglobin II is one of three haemoglobins present in the cytoplasm of the Lucina pectinata mollusc that inhabits the Caribbean coast. Using HBII purified from its natural source, crystallization screening was performed using the counter-diffusion method with capillaries of 0.2 mm inner diameter. Crystals of HbII suitable for data collection and structure determination were grown in the presence of agarose at 0.1%(w/v) in order to improve theirmore » quality. The crystals belong to the tetragonal space group P4{sub 2}2{sub 1}2, with unit-cell parameters a = b = 73.92, c = 152.35 Å, and diffracted X-rays to a resolution of better than 2.0 Å. The asymmetric unit is a homodimer with a corresponding Matthews coefficient (V{sub M}) of 3.15 Å{sup 3} Da{sup −1} and a solvent content of 61% by volume.« less

An automatic method for segmentation of fission tracks in epidote crystal photomicrographs

NASA Astrophysics Data System (ADS)

de Siqueira, Alexandre Fioravante; Nakasuga, Wagner Massayuki; Pagamisse, Aylton; Tello Saenz, Carlos Alberto; Job, Aldo Eloizo

2014-08-01

Manual identification of fission tracks has practical problems, such as variation due to observe-observation efficiency. An automatic processing method that could identify fission tracks in a photomicrograph could solve this problem and improve the speed of track counting. However, separation of nontrivial images is one of the most difficult tasks in image processing. Several commercial and free softwares are available, but these softwares are meant to be used in specific images. In this paper, an automatic method based on starlet wavelets is presented in order to separate fission tracks in mineral photomicrographs. Automatization is obtained by the Matthews correlation coefficient, and results are evaluated by precision, recall and accuracy. This technique is an improvement of a method aimed at segmentation of scanning electron microscopy images. This method is applied in photomicrographs of epidote phenocrystals, in which accuracy higher than 89% was obtained in fission track segmentation, even for difficult images. Algorithms corresponding to the proposed method are available for download. Using the method presented here, a user could easily determine fission tracks in photomicrographs of mineral samples.

Predicting protein amidation sites by orchestrating amino acid sequence features

NASA Astrophysics Data System (ADS)

Zhao, Shuqiu; Yu, Hua; Gong, Xiujun

2017-08-01

Amidation is the fourth major category of post-translational modifications, which plays an important role in physiological and pathological processes. Identifying amidation sites can help us understanding the amidation and recognizing the original reason of many kinds of diseases. But the traditional experimental methods for predicting amidation sites are often time-consuming and expensive. In this study, we propose a computational method for predicting amidation sites by orchestrating amino acid sequence features. Three kinds of feature extraction methods are used to build a feature vector enabling to capture not only the physicochemical properties but also position related information of the amino acids. An extremely randomized trees algorithm is applied to choose the optimal features to remove redundancy and dependence among components of the feature vector by a supervised fashion. Finally the support vector machine classifier is used to label the amidation sites. When tested on an independent data set, it shows that the proposed method performs better than all the previous ones with the prediction accuracy of 0.962 at the Matthew's correlation coefficient of 0.89 and area under curve of 0.964.

Cloning, overexpression, purification and preliminary crystallographic studies of a mitochondrial type II peroxiredoxin from Pisum sativum.

PubMed

Barranco-Medina, Sergio; López-Jaramillo, Francisco Javier; Bernier-Villamor, Laura; Sevilla, Francisca; Lázaro, Juan José

2006-07-01

A cDNA encoding an open reading frame of 199 amino acids corresponding to a type II peroxiredoxin from Pisum sativum with its transit peptide was isolated by RT-PCR. The 171-amino-acid mature protein (estimated molecular weight 18.6 kDa) was cloned into the pET3d vector and overexpressed in Escherichia coli. The recombinant protein was purified and crystallized by the hanging-drop vapour-diffusion technique. A full data set (98.2% completeness) was collected using a rotating-anode generator to a resolution of 2.8 angstroms from a single crystal flash-cooled at 100 K. X-ray data revealed that the protein crystallizes in space group P1, with unit-cell parameters a = 61.88, b = 66.40, c = 77.23 angstroms, alpha = 102.90, beta = 104.40, gamma = 99.07 degrees, and molecular replacement using a theoretical model predicted from the primary structure as a search model confirmed the presence of six molecules in the unit cell as expected from the Matthews coefficient. Refinement of the structure is in progress.

Prediction of β-turns in proteins from multiple alignment using neural network

PubMed Central

Kaur, Harpreet; Raghava, Gajendra Pal Singh

2003-01-01

A neural network-based method has been developed for the prediction of β-turns in proteins by using multiple sequence alignment. Two feed-forward back-propagation networks with a single hidden layer are used where the first-sequence structure network is trained with the multiple sequence alignment in the form of PSI-BLAST–generated position-specific scoring matrices. The initial predictions from the first network and PSIPRED-predicted secondary structure are used as input to the second structure-structure network to refine the predictions obtained from the first net. A significant improvement in prediction accuracy has been achieved by using evolutionary information contained in the multiple sequence alignment. The final network yields an overall prediction accuracy of 75.5% when tested by sevenfold cross-validation on a set of 426 nonhomologous protein chains. The corresponding Qpred, Qobs, and Matthews correlation coefficient values are 49.8%, 72.3%, and 0.43, respectively, and are the best among all the previously published β-turn prediction methods. The Web server BetaTPred2 (http://www.imtech.res.in/raghava/betatpred2/) has been developed based on this approach. PMID:12592033

Prediction of pi-turns in proteins using PSI-BLAST profiles and secondary structure information.

PubMed

Wang, Yan; Xue, Zhi-Dong; Shi, Xiao-Hong; Xu, Jin

2006-09-01

Due to the structural and functional importance of tight turns, some methods have been proposed to predict gamma-turns, beta-turns, and alpha-turns in proteins. In the past, studies of pi-turns were made, but not a single prediction approach has been developed so far. It will be useful to develop a method for identifying pi-turns in a protein sequence. In this paper, the support vector machine (SVM) method has been introduced to predict pi-turns from the amino acid sequence. The training and testing of this approach is performed with a newly collected data set of 640 non-homologous protein chains containing 1931 pi-turns. Different sequence encoding schemes have been explored in order to investigate their effects on the prediction performance. With multiple sequence alignment and predicted secondary structure, the final SVM model yields a Matthews correlation coefficient (MCC) of 0.556 by a 7-fold cross-validation. A web server implementing the prediction method is available at the following URL: http://210.42.106.80/piturn/.

Crystallization and preliminary X-ray diffraction analysis of mouse 3(17)α-hydroxysteroid dehydrogenase

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

El-Kabbani, Ossama, E-mail: ossama.el-kabbani@vcp.monash.edu.au; Ishikura, Syuhei; Wagner, Armin

2005-07-01

Orthorhombic crystals of mouse 3(17)α-hydroxysteroid dehydrogenase were obtained from buffered polyethylene glycol solutions. The crystals diffracted to a resolution of 1.8 Å at the Swiss Light Source beamline X06SA. The 3(17)α-hydroxysteroid dehydrogenase from mouse is involved in the metabolism of oestrogens, androgens, neurosteroids and xenobiotic compounds. The enzyme was crystallized by the hanging-drop vapour-diffusion method in space group P222{sub 1}, with unit-cell parameters a = 84.91, b = 84.90, c = 95.83 Å. The Matthews coefficient (V{sub M}) and the solvent content were 2.21 Å{sup 3} Da{sup −1} and 44.6%, respectively, assuming the presence of two molecules in the asymmetricmore » unit. Diffraction data were collected to a resolution of 1.8 Å at the Swiss Light Source beamline X06SA using a MAR CCD area detector and gave a data set with an overall R{sub merge} of 6.8% and a completeness of 91.1%.« less

Protein-protein interaction site predictions with minimum covariance determinant and Mahalanobis distance.

PubMed

Qiu, Zhijun; Zhou, Bo; Yuan, Jiangfeng

2017-11-21

Protein-protein interaction site (PPIS) prediction must deal with the diversity of interaction sites that limits their prediction accuracy. Use of proteins with unknown or unidentified interactions can also lead to missing interfaces. Such data errors are often brought into the training dataset. In response to these two problems, we used the minimum covariance determinant (MCD) method to refine the training data to build a predictor with better performance, utilizing its ability of removing outliers. In order to predict test data in practice, a method based on Mahalanobis distance was devised to select proper test data as input for the predictor. With leave-one-validation and independent test, after the Mahalanobis distance screening, our method achieved higher performance according to Matthews correlation coefficient (MCC), although only a part of test data could be predicted. These results indicate that data refinement is an efficient approach to improve protein-protein interaction site prediction. By further optimizing our method, it is hopeful to develop predictors of better performance and wide range of application. Copyright © 2017 Elsevier Ltd. All rights reserved.

lncRScan-SVM: A Tool for Predicting Long Non-Coding RNAs Using Support Vector Machine.

PubMed

Sun, Lei; Liu, Hui; Zhang, Lin; Meng, Jia

2015-01-01

Functional long non-coding RNAs (lncRNAs) have been bringing novel insight into biological study, however it is still not trivial to accurately distinguish the lncRNA transcripts (LNCTs) from the protein coding ones (PCTs). As various information and data about lncRNAs are preserved by previous studies, it is appealing to develop novel methods to identify the lncRNAs more accurately. Our method lncRScan-SVM aims at classifying PCTs and LNCTs using support vector machine (SVM). The gold-standard datasets for lncRScan-SVM model training, lncRNA prediction and method comparison were constructed according to the GENCODE gene annotations of human and mouse respectively. By integrating features derived from gene structure, transcript sequence, potential codon sequence and conservation, lncRScan-SVM outperforms other approaches, which is evaluated by several criteria such as sensitivity, specificity, accuracy, Matthews correlation coefficient (MCC) and area under curve (AUC). In addition, several known human lncRNA datasets were assessed using lncRScan-SVM. LncRScan-SVM is an efficient tool for predicting the lncRNAs, and it is quite useful for current lncRNA study.

Classification of the fragrant styles and evaluation of the aromatic quality of flue-cured tobacco leaves by machine-learning methods.

PubMed

Gu, Li; Xue, Lichun; Song, Qi; Wang, Fengji; He, Huaqin; Zhang, Zhongyi

2016-12-01

During commercial transactions, the quality of flue-cured tobacco leaves must be characterized efficiently, and the evaluation system should be easily transferable across different traders. However, there are over 3000 chemical compounds in flue-cured tobacco leaves; thus, it is impossible to evaluate the quality of flue-cured tobacco leaves using all the chemical compounds. In this paper, we used Support Vector Machine (SVM) algorithm together with 22 chemical compounds selected by ReliefF-Particle Swarm Optimization (R-PSO) to classify the fragrant style of flue-cured tobacco leaves, where the Accuracy (ACC) and Matthews Correlation Coefficient (MCC) were 90.95% and 0.80, respectively. SVM algorithm combined with 19 chemical compounds selected by R-PSO achieved the best assessment performance of the aromatic quality of tobacco leaves, where the PCC and MSE were 0.594 and 0.263, respectively. Finally, we constructed two online tools to classify the fragrant style and evaluate the aromatic quality of flue-cured tobacco leaf samples. These tools can be accessed at http://bioinformatics.fafu.edu.cn/tobacco .

Laser Raman detection for oral cancer based on an adaptive Gaussian process classification method with posterior probabilities

NASA Astrophysics Data System (ADS)

Du, Zhanwei; Yang, Yongjian; Bai, Yuan; Wang, Lijun; Su, Le; Chen, Yong; Li, Xianchang; Zhou, Xiaodong; Jia, Jun; Shen, Aiguo; Hu, Jiming

2013-03-01

The existing methods for early and differential diagnosis of oral cancer are limited due to the unapparent early symptoms and the imperfect imaging examination methods. In this paper, the classification models of oral adenocarcinoma, carcinoma tissues and a control group with just four features are established by utilizing the hybrid Gaussian process (HGP) classification algorithm, with the introduction of the mechanisms of noise reduction and posterior probability. HGP shows much better performance in the experimental results. During the experimental process, oral tissues were divided into three groups, adenocarcinoma (n = 87), carcinoma (n = 100) and the control group (n = 134). The spectral data for these groups were collected. The prospective application of the proposed HGP classification method improved the diagnostic sensitivity to 56.35% and the specificity to about 70.00%, and resulted in a Matthews correlation coefficient (MCC) of 0.36. It is proved that the utilization of HGP in LRS detection analysis for the diagnosis of oral cancer gives accurate results. The prospect of application is also satisfactory.

Purification, crystallization and preliminary X-ray crystallographic analysis of a cysteine-rich secretory protein (CRISP) from Naja atra venom.

PubMed

Wang, Yu-Ling; Goh, King-Xiang; Wu, Wen-guey; Chen, Chun-Jung

2004-10-01

Cysteine-rich secretory proteins (CRISPs) play an important role in the innate immune system and are transcriptionally regulated by androgens in several tissues. The proteins are mostly found in the epididymis and granules of mammals, whilst a number of snake venoms also contain CRISP-family proteins. The natrin protein from the venom of Naja atra (Taiwan cobra), which belongs to a family of CRISPs and has a cysteine-rich C-terminal amino-acid sequence, has been purified using a three-stage chromatography procedure and crystals suitable for X-ray analysis have been obtained using the hanging-drop vapour-diffusion method. X-ray diffraction data were collected to 1.58 A resolution using synchrotron radiation; the crystals belong to space group C222(1), with unit-cell parameters a = 59.172, b = 65.038, c = 243.156 A. There are two protein molecules in the asymmetric unit and the Matthews coefficient is estimated to be 2.35 A3 Da(-1), corresponding to a solvent content of 47.60%.

Crystallization and preliminary X-ray crystallographic analysis of a putative feruloyl esterase from Talaromyces cellulolyticus

PubMed Central

Watanabe, Masahiro; Ishikawa, Kazuhiko

2014-01-01

Feruloyl esterase (FAE; EC 3.1.1.73) catalyzes the cleavage of the ester bond between ferulic acid and polysaccharides in plant cell walls, and thus holds significant potential for the industrial utilization of biomass saccharification. A feruloyl esterase was identified from the genome database of Talaromyces cellulolyticus (formerly known as Acremonium cellulolyticus). The gene consists of the catalytic domain and a carbohydrate-binding module connected through a serine/threonine-rich linker region. The recombinant enzyme was prepared, purified and crystallized at 293 K using 0.1 M imidazole pH 8.0, 0.2 M calcium acetate, 14% PEG 8000 as the precipitant. The crystal diffracted to 2.6 Å resolution and the crystal system is primitive orthorhombic, with unit-cell parameters a = 90.9, b = 123.4, c = 135.4 Å. Four molecules are assumed to be present per asymmetric unit, corresponding to a Matthews coefficient of 2.50 Å3 Da−1 and a solvent content of 50.88%(v/v). PMID:25484222

Crystallization and preliminary X-ray crystallographic analysis of a putative feruloyl esterase from Talaromyces cellulolyticus.

PubMed

Watanabe, Masahiro; Ishikawa, Kazuhiko

2014-12-01

Feruloyl esterase (FAE; EC 3.1.1.73) catalyzes the cleavage of the ester bond between ferulic acid and polysaccharides in plant cell walls, and thus holds significant potential for the industrial utilization of biomass saccharification. A feruloyl esterase was identified from the genome database of Talaromyces cellulolyticus (formerly known as Acremonium cellulolyticus). The gene consists of the catalytic domain and a carbohydrate-binding module connected through a serine/threonine-rich linker region. The recombinant enzyme was prepared, purified and crystallized at 293 K using 0.1 M imidazole pH 8.0, 0.2 M calcium acetate, 14% PEG 8000 as the precipitant. The crystal diffracted to 2.6 Å resolution and the crystal system is primitive orthorhombic, with unit-cell parameters a = 90.9, b = 123.4, c = 135.4 Å. Four molecules are assumed to be present per asymmetric unit, corresponding to a Matthews coefficient of 2.50 Å(3) Da(-1) and a solvent content of 50.88%(v/v).

A preliminary crystallographic analysis of the putative mevalonate diphosphate decarboxylase from Trypanosoma brucei

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

Byres, Emma; Martin, David M. A.; Hunter, William N., E-mail: w.n.hunter@dundee.ac.uk

2005-06-01

The gene encoding the putative mevalonate diphosphate decarboxylase, an enzyme from the mevalonate pathway of isoprenoid precursor biosynthesis, has been cloned from T. brucei. Recombinant protein has been expressed, purified and highly ordered crystals obtained and characterized to aid the structure–function analysis of this enzyme. Mevalonate diphosphate decarboxylase catalyses the last and least well characterized step in the mevalonate pathway for the biosynthesis of isopentenyl pyrophosphate, an isoprenoid precursor. A gene predicted to encode the enzyme from Trypanosoma brucei has been cloned, a highly efficient expression system established and a purification protocol determined. The enzyme gives monoclinic crystals in spacemore » group P2{sub 1}, with unit-cell parameters a = 51.5, b = 168.7, c = 54.9 Å, β = 118.8°. A Matthews coefficient V{sub M} of 2.5 Å{sup 3} Da{sup −1} corresponds to two monomers, each approximately 42 kDa (385 residues), in the asymmetric unit with 50% solvent content. These crystals are well ordered and data to high resolution have been recorded using synchrotron radiation.« less

Calculated spanwise lift distributions, influence functions, and influence coefficients for unswept wings in subsonic flow

NASA Technical Reports Server (NTRS)

Diederich, Franklin W; Zlotnick, Martin

1955-01-01

Spanwise lift distributions have been calculated for nineteen unswept wings with various aspect ratios and taper ratios and with a variety of angle-of-attack or twist distributions, including flap and aileron deflections, by means of the Weissinger method with eight control points on the semispan. Also calculated were aerodynamic influence coefficients which pertain to a certain definite set of stations along the span, and several methods are presented for calculating aerodynamic influence functions and coefficients for stations other than those stipulated. The information presented in this report can be used in the analysis of untwisted wings or wings with known twist distributions, as well as in aeroelastic calculations involving initially unknown twist distributions.

The SSME HPFTP interstage seals: Analysis and experiments for leakage and reaction-force coefficients

NASA Technical Reports Server (NTRS)

Childs, D. W.

1983-01-01

An improved theory for the prediction of the rotordynamic coefficients of turbulent annular seals was developed. Predictions from the theory are compared to the experimental results and an approach for the direct calculation of empirical turbulent coefficients from test data are introduced. An improved short seal solution is shown to do a better job of calculating effective stiffness and damping coefficients than either the original short seal solution or a finite length solution. However, the original short seal solution does a much better job of predicting equivalent added mass coefficient.

Calculation of equivalent friction coefficient for castor seed by single screw press

NASA Astrophysics Data System (ADS)

Liu, R.; Xiao, Z.; Li, C.; Zhang, L.; Li, P.; Li, H.; Zhang, A.; Tang, S.; Sun, F.

2017-08-01

Based on the traction angle and transportation rate equation, castor beans were pressed by application of single screw under different cake diameter and different screw speed. The results showed that the greater the cake diameter and screw rotation speed, the greater the actual transmission rate was. The equivalent friction coefficient was defined and calculated as 0.4136, and the friction coefficients between press material and screw, bar cage were less than the equivalent friction coefficient value.

As-built design specification for the CLASFYG program

NASA Technical Reports Server (NTRS)

Horton, C. L. (Principal Investigator)

1981-01-01

This program produces a file with a Universal-formatted header and data records in a nonstandard format. Trajectory coefficients are calculated from 5 to 8 acquisitions of radiance values in the training field corresponding to an agricultural product. These coefficients are then used to calculate a time of emergence and corresponding trajectory coefficients for each pixel in the test field. The time of emergence, two of the coefficients, and the sigma value for each pixel are written to the file.

Weak hamiltonian Wilson Coefficients from Lattice QCD

NASA Astrophysics Data System (ADS)

Bruno, Mattia

2018-03-01

n this work we present a calculation of the Wilson Coefficients C1 and C2 of the Effective Weak Hamiltonian to all-orders in αs, using lattice simulations. Given the current availability of lattice spacings we restrict our calculation to unphysically light W bosons around 2 GeV and we study the systematic uncertainties of the two Wilson Coefficients.

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).

PubMed

Gissi, Andrea; Lombardo, Anna; Roncaglioni, Alessandra; Gadaleta, Domenico; Mangiatordi, Giuseppe Felice; Nicolotti, Orazio; Benfenati, Emilio

2015-02-01

The bioconcentration factor (BCF) is an important bioaccumulation hazard assessment metric in many regulatory contexts. Its assessment is required by the REACH regulation (Registration, Evaluation, Authorization and Restriction of Chemicals) and by CLP (Classification, Labeling and Packaging). We challenged nine well-known and widely used BCF QSAR models against 851 compounds stored in an ad-hoc created database. The goodness of the regression analysis was assessed by considering the determination coefficient (R(2)) and the Root Mean Square Error (RMSE); Cooper's statistics and Matthew's Correlation Coefficient (MCC) were calculated for all the thresholds relevant for regulatory purposes (i.e. 100L/kg for Chemical Safety Assessment; 500L/kg for Classification and Labeling; 2000 and 5000L/kg for Persistent, Bioaccumulative and Toxic (PBT) and very Persistent, very Bioaccumulative (vPvB) assessment) to assess the classification, with particular attention to the models' ability to control the occurrence of false negatives. As a first step, statistical analysis was performed for the predictions of the entire dataset; R(2)>0.70 was obtained using CORAL, T.E.S.T. and EPISuite Arnot-Gobas models. As classifiers, ACD and logP-based equations were the best in terms of sensitivity, ranging from 0.75 to 0.94. External compound predictions were carried out for the models that had their own training sets. CORAL model returned the best performance (R(2)ext=0.59), followed by the EPISuite Meylan model (R(2)ext=0.58). The latter gave also the highest sensitivity on external compounds with values from 0.55 to 0.85, depending on the thresholds. Statistics were also compiled for compounds falling into the models Applicability Domain (AD), giving better performances. In this respect, VEGA CAESAR was the best model in terms of regression (R(2)=0.94) and classification (average sensitivity>0.80). This model also showed the best regression (R(2)=0.85) and sensitivity (average>0.70) for new compounds in the AD but not present in the training set. However, no single optimal model exists and, thus, it would be wise a case-by-case assessment. Yet, integrating the wealth of information from multiple models remains the winner approach. Copyright © 2014 Elsevier Inc. All rights reserved.

Efficient calculation of atomic rate coefficients in dense plasmas

NASA Astrophysics Data System (ADS)

Aslanyan, Valentin; Tallents, Greg J.

2017-03-01

Modelling electron statistics in a cold, dense plasma by the Fermi-Dirac distribution leads to complications in the calculations of atomic rate coefficients. The Pauli exclusion principle slows down the rate of collisions as electrons must find unoccupied quantum states and adds a further computational cost. Methods to calculate these coefficients by direct numerical integration with a high degree of parallelism are presented. This degree of optimization allows the effects of degeneracy to be incorporated into a time-dependent collisional-radiative model. Example results from such a model are presented.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

PubMed

Diaz-Rodriguez, Sebastian; Bozada, Samantha M; Phifer, Jeremy R; Paluch, Andrew S

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of [Formula: see text] log units (ranking 15 out of 62 entries), the correlation coefficient (R) was [Formula: see text] (ranking 35), and [Formula: see text] of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

The influence of hydrogen bonding on partition coefficients

NASA Astrophysics Data System (ADS)

Borges, Nádia Melo; Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Ribeiro, Jean F. R.; Rocha, Josmar R.; Sartori, Geraldo Rodrigues

2017-02-01

This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partition coefficients. When polarity is defined in this manner, hydrogen bond donors are typically less polar than hydrogen bond acceptors. Analysis of alkane/water partition coefficients in conjunction with molecular electrostatic potential calculations suggests that aromatic chloro substituents may be less lipophilic than is generally believed and that some of the effect of chloro-substitution stems from making the aromatic π-cloud less available to hydrogen bond donors. Relationships between polarity and calculated hydrogen bond basicity are derived for aromatic nitrogen and carbonyl oxygen. Aligned hydrogen bond acceptors appear to present special challenges for prediction of alkane/water partition coefficients and this may reflect `frustration' of solvation resulting from overlapping hydration spheres. It is also shown how calculated hydrogen bond basicity can be used to model the effect of aromatic aza-substitution on octanol/water partition coefficients.

Transmission Loss Calculation using A and B Loss Coefficients in Dynamic Economic Dispatch Problem

NASA Astrophysics Data System (ADS)

Jethmalani, C. H. Ram; Dumpa, Poornima; Simon, Sishaj P.; Sundareswaran, K.

2016-04-01

This paper analyzes the performance of A-loss coefficients while evaluating transmission losses in a Dynamic Economic Dispatch (DED) Problem. The performance analysis is carried out by comparing the losses computed using nominal A loss coefficients and nominal B loss coefficients in reference with load flow solution obtained by standard Newton-Raphson (NR) method. Density based clustering method based on connected regions with sufficiently high density (DBSCAN) is employed in identifying the best regions of A and B loss coefficients. Based on the results obtained through cluster analysis, a novel approach in improving the accuracy of network loss calculation is proposed. Here, based on the change in per unit load values between the load intervals, loss coefficients are updated for calculating the transmission losses. The proposed algorithm is tested and validated on IEEE 6 bus system, IEEE 14 bus, system IEEE 30 bus system and IEEE 118 bus system. All simulations are carried out using SCILAB 5.4 (www.scilab.org) which is an open source software.

The Physical Significance of the Synthetic Running Correlation Coefficient and Its Applications in Oceanic and Atmospheric Studies

NASA Astrophysics Data System (ADS)

Zhao, Jinping; Cao, Yong; Wang, Xin

2018-06-01

In order to study the temporal variations of correlations between two time series, a running correlation coefficient (RCC) could be used. An RCC is calculated for a given time window, and the window is then moved sequentially through time. The current calculation method for RCCs is based on the general definition of the Pearson product-moment correlation coefficient, calculated with the data within the time window, which we call the local running correlation coefficient (LRCC). The LRCC is calculated via the two anomalies corresponding to the two local means, meanwhile, the local means also vary. It is cleared up that the LRCC reflects only the correlation between the two anomalies within the time window but fails to exhibit the contributions of the two varying means. To address this problem, two unchanged means obtained from all available data are adopted to calculate an RCC, which is called the synthetic running correlation coefficient (SRCC). When the anomaly variations are dominant, the two RCCs are similar. However, when the variations of the means are dominant, the difference between the two RCCs becomes obvious. The SRCC reflects the correlations of both the anomaly variations and the variations of the means. Therefore, the SRCCs from different time points are intercomparable. A criterion for the superiority of the RCC algorithm is that the average value of the RCC should be close to the global correlation coefficient calculated using all data. The SRCC always meets this criterion, while the LRCC sometimes fails. Therefore, the SRCC is better than the LRCC for running correlations. We suggest using the SRCC to calculate the RCCs.

Efficient computation of kinship and identity coefficients on large pedigrees.

PubMed

Cheng, En; Elliott, Brendan; Ozsoyoglu, Z Meral

2009-06-01

With the rapidly expanding field of medical genetics and genetic counseling, genealogy information is becoming increasingly abundant. An important computation on pedigree data is the calculation of identity coefficients, which provide a complete description of the degree of relatedness of a pair of individuals. The areas of application of identity coefficients are numerous and diverse, from genetic counseling to disease tracking, and thus, the computation of identity coefficients merits special attention. However, the computation of identity coefficients is not done directly, but rather as the final step after computing a set of generalized kinship coefficients. In this paper, we first propose a novel Path-Counting Formula for calculating generalized kinship coefficients, which is motivated by Wright's path-counting method for computing inbreeding coefficient. We then present an efficient and scalable scheme for calculating generalized kinship coefficients on large pedigrees using NodeCodes, a special encoding scheme for expediting the evaluation of queries on pedigree graph structures. Furthermore, we propose an improved scheme using Family NodeCodes for the computation of generalized kinship coefficients, which is motivated by the significant improvement of using Family NodeCodes for inbreeding coefficient over the use of NodeCodes. We also perform experiments for evaluating the efficiency of our method, and compare it with the performance of the traditional recursive algorithm for three individuals. Experimental results demonstrate that the resulting scheme is more scalable and efficient than the traditional recursive methods for computing generalized kinship coefficients.

Measurements and calculations of H2-broadening and shift parameters of water vapour transitions of the ν1 + ν2 + ν3 band

NASA Astrophysics Data System (ADS)

Petrova, T. M.; Solodov, A. M.; Solodov, A. A.; Deichuli, V. M.; Starikov, V. I.

2018-05-01

The water vapour line broadening and shifting for 97 lines in the ν1 + ν2 + ν3 band induced by hydrogen pressure are measured with Bruker IFS 125 HR FTIR spectrometer. The measurements were performed at room temperature, at the spectral resolution of 0.01 cm-1 and in a wide pressure range of H2. The calculations of the broadening γ and shift δ coefficients were performed in the semi-classical method framework with use of an effective vibrationally depended interaction potential. Two potential parameters were optimised to improve the quality of calculations. Good agreements with measured broadening coefficients were achieved. The comparison of calculated broadening coefficients γ with the previous measurements is discussed. The analytical expressions that reproduce these coefficients for rotational, ν2, ν1, and ν3 vibrational bands are presented.

Transport coefficients in nonequilibrium gas-mixture flows with electronic excitation.

PubMed

Kustova, E V; Puzyreva, L A

2009-10-01

In the present paper, a one-temperature model of transport properties in chemically nonequilibrium neutral gas-mixture flows with electronic excitation is developed. The closed set of governing equations for the macroscopic parameters taking into account electronic degrees of freedom of both molecules and atoms is derived using the generalized Chapman-Enskog method. The transport algorithms for the calculation of the thermal-conductivity, diffusion, and viscosity coefficients are proposed. The developed theoretical model is applied for the calculation of the transport coefficients in the electronically excited N/N(2) mixture. The specific heats and transport coefficients are calculated in the temperature range 50-50,000 K. Two sets of data for the collision integrals are applied for the calculations. An important contribution of the excited electronic states to the heat transfer is shown. The Prandtl number of atomic species is found to be substantially nonconstant.

The calculation of mass attenuation coefficients of well-known thermoluminescent dosimetric compounds at wide energy range

NASA Astrophysics Data System (ADS)

Ermis, Elif Ebru

2017-02-01

The photon mass attenuation coefficients of LiF, BaSO4, CaCO3 and CaSO4 thermoluminescent dosimetric compounds at 100; 300; 500; 600; 800; 1,000; 1,500; 2,000; 3,000 and 5,000 keV gamma-ray energies were calculated. For this purpose, FLUKA Monte Carlo (MC) program which is one of the well-known MC codes was used in this study. Furthermore, obtained results were analyzed by means of ROOT program. National Institute of Standards and Technology (NIST) values were also used to compare the obtained theoretical values because the mass attenuation values of the used compounds could not found in the literature. Calculated mass attenuation coefficients were highly in accordance with the NIST values. As a consequence, FLUKA was successful in calculating the mass attenuation coefficients of the most used thermoluminescent compound.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

PubMed

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Coefficients of productivity for Yellowstone's grizzly bear habitat

USGS Publications Warehouse

Mattson, David John; Barber, Kim; Maw, Ralene; Renkin, Roy

2004-01-01

This report describes methods for calculating coefficients used to depict habitat productivity for grizzly bears in the Yellowstone ecosystem. Calculations based on these coefficients are used in the Yellowstone Grizzly Bear Cumulative Effects Model to map the distribution of habitat productivity and account for the impacts of human facilities. The coefficients of habitat productivity incorporate detailed information that was collected over a 20-year period (1977-96) on the foraging behavior of Yellowstone's bears and include records of what bears were feeding on, when and where they fed, the extent of that feeding activity, and relative measures of the quantity consumed. The coefficients also incorporate information, collected primarily from 1986 to 1992, on the nutrient content of foods that were consumed, their digestibility, characteristic bite sizes, and the energy required to extract and handle each food. Coefficients were calculated for different time periods and different habitat types, specific to different parts of the Yellowstone ecosystem. Stratifications included four seasons of bear activity (spring, estrus, early hyperphagia, late hyperphagia), years when ungulate carrion and whitebark pine seed crops were abundant versus not, areas adjacent to (< 100 m) or far away from forest/nonforest edges, and areas inside or outside of ungulate winter ranges. Densities of bear activity in each region, habitat type, and time period were incorporated into calculations, controlling for the effects of proximity to human facilities. The coefficients described in this report and associated estimates of grizzly bear habitat productivity are unique among many efforts to model the conditions of bear habitat because calculations include information on energetics derived from the observed behavior of radio-marked bears.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

NASA Astrophysics Data System (ADS)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Neutronic safety parameters and transient analyses for Poland's MARIA research reactor.

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

Bretscher, M. M.; Hanan, N. A.; Matos, J. E.

1999-09-27

Reactor kinetic parameters, reactivity feedback coefficients, and control rod reactivity worths have been calculated for the MARIA Research Reactor (Swierk, Poland) for M6-type fuel assemblies with {sup 235}U enrichments of 80% and 19.7%. Kinetic parameters were evaluated for family-dependent effective delayed neutron fractions, decay constants, and prompt neutron lifetimes and neutron generation times. Reactivity feedback coefficients were determined for fuel Doppler coefficients, coolant (H{sub 2}O) void and temperature coefficients, and for in-core and ex-core beryllium temperature coefficients. Total and differential control rod worths and safety rod worths were calculated for each fuel type. These parameters were used to calculate genericmore » transients for fast and slow reactivity insertions with both HEU and LEU fuels. The analyses show that the HEU and LEU cores have very similar responses to these transients.« less

Computation of thermodynamic and transport properties to predict thermophoretic effects in an argon-krypton mixture

NASA Astrophysics Data System (ADS)

Miller, Nicholas A. T.; Daivis, Peter J.; Snook, Ian K.; Todd, B. D.

2013-10-01

Thermophoresis is the movement of molecules caused by a temperature gradient. Here we report the results of a study of thermophoresis using non-equilibrium molecular dynamics simulations of a confined argon-krypton fluid subject to two different temperatures at thermostated walls. The resulting temperature profile between the walls is used along with the Soret coefficient to predict the concentration profile that develops across the channel. We obtain the Soret coefficient by calculating the mutual diffusion and thermal diffusion coefficients. We report an appropriate method for calculating the transport coefficients for binary systems, using the Green-Kubo integrals and radial distribution functions obtained from equilibrium molecular dynamics simulations of the bulk fluid. Our method has the unique advantage of separating the mutual diffusion and thermal diffusion coefficients, and calculating the sign and magnitude of their individual contributions to thermophoresis in binary mixtures.

An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

PubMed

Nagy, Szilvia; Pipek, János

2015-12-21

In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

Rapid evaluation for dielectronic recombination rate coefficients of the H-like isoelectronic sequence.

NASA Astrophysics Data System (ADS)

Teng, H.; Xu, Z.

1996-09-01

The authors present a set of accurate formulae for the rapid calculation of dielectronic recombination rate coefficients of H-like ions from Ne (Z = 10) to Ni (Z = 29) with an electron temperature range from 0.6 to 10 keV. This set of formulae are obtained by fitting directly the dielectronic recombination rate coefficients calculated on the basis of the intermediate - coupling multi - configuration Hartree-Fock model made by Karim and Bhalla (1988). The dielectronic recombination rate coefficients from these formulae are in close agreement with the original results of Karim et al. The errors are generally less than 0.1%. The results are also compared with the ones obtained by a set of new rate formulae developed by Hahn. These formulae can be used for generating dielectronic recombination rate coefficients of some H-like ions where the explicit calculations are unavailable. The detailed results are tabulated and discussed.

A generalized theory for eccentric and misalignment effects in high-pressure annular seals

NASA Technical Reports Server (NTRS)

Chen, W. C.; Jackson, E. D.

1986-01-01

High-pressure annular seal leakage and dynamic coefficients vary with eccentricity and misalignment. Recent seal leakage data with both concentric and fully eccentric alignments support the seal leakage model with surface roughness and eccentricity effects included. In this paper, the seal dynamic coefficient calculation has been generalized and allows direct calculation of the seal dynamic coefficients at any circumferential location. The generalized solution agrees with the results obtained by using the calculated values of an earlier paper and performing a coordinate transformation. The analysis results coincide with the measured data in showing that the stiffness and damping matrices of seal coefficients are not skew symmetric, and the main diagonal seal coefficients are not equal. The measured direct stiffnesses were found higher than predicted by the concentric seal theory, but this may be explained by the presence of eccentricity in the test operating mode.

DIFF--A 7090 Fortran Program to Determine Neutron Diffusion Constants Relating to a Six-Group Calculation; DIFF--UN PROGRAMME FOR TRAN 7090 POUR DETERMINER LES CONSTANTES DE DIFFUSION NEUTRONIQUE RELATIVES A UN CALCUL A SIX GROUPES

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

Plelnevaux, C.

The computer program DIFF, in Fortran for the IBM 7090, for calculating the neutron diffusion coefficients and attenuation areas (L/sup 2/) necessary for multigroup diffusion calculations for reactor shielding is described. Diffusion coefficients and values of the inverse attenuation length are given for a six group calculation for several interesting shielding materials. (D.C.W.)

Absorption coefficients of silicon: A theoretical treatment

NASA Astrophysics Data System (ADS)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave Particle Interactions

NASA Technical Reports Server (NTRS)

Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.

2016-01-01

Electron pitch angle (D (alpha)) and momentum (D(pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies 10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = +/-1, +/-2,...+/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D alpha and Dpp coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The Dpp diffusion coefficient for ECH waves is one to two orders smaller than D alpha coefficients. For chorus waves, Dpp coefficients are about an order of magnitude smaller than D alpha coefficients for the case n does not = 0. In case of Landau resonance, the values of Dpp coefficient are generally larger than the values of D alpha coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10 deg and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies (is) greater than1 keV, and for whistler mode chorus waves, structures appear for energies greater than 2 keV at L = 4.6 and above 200 eV for L = 6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave-Particle Interactions

NASA Technical Reports Server (NTRS)

Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.

2016-01-01

Electron pitch angle (D(sub (alpha alpha))) and momentum (D(sub pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L=4.6 and 6.8 for electron energies less than or equal to 10 keV. Landau (n=0) resonance and cyclotron harmonic resonances n= +/- 1, +/-2, ... +/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n=+1 and n=+2. A major contribution to momentum diffusion coefficients appears from n=+2. However, the banded structures in D(sub alpha alpha) and D(sub pp) coefficients appear only in the profile of diffusion coefficients for n=+2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D(sub pp) diffusion coefficient for ECH waves is one to two orders smaller than D(sub alpha alpha) coefficients. For chorus waves, D(sub pp) coefficients are about an order of magnitude smaller than D(sub alpha alpha) coefficients for the case n does not equal 0. In case of Landau resonance, the values of D(sub pp) coefficient are generally larger than the values of D(sub alpha alpha) coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n= +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10 deg and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies 1 greater than or equal to keV, and for whistler mode chorus waves, structures appear for energies greater than 2 keV at L=4.6 and above 200 eV for L=6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.

Fluence-to-dose conversion coefficients for heavy ions calculated using the PHITS code and the ICRP/ICRU adult reference computational phantoms.

PubMed

Sato, Tatsuhiko; Endo, Akira; Niita, Koji

2010-04-21

The fluence to organ-absorbed-dose and effective-dose conversion coefficients for heavy ions with atomic numbers up to 28 and energies from 1 MeV/nucleon to 100 GeV/nucleon were calculated using the PHITS code coupled to the ICRP/ICRU adult reference computational phantoms, following the instruction given in ICRP Publication 103 (2007 (Oxford: Pergamon)). The conversion coefficients for effective dose equivalents derived using the radiation quality factors of both Q(L) and Q(y) relationships were also estimated, utilizing the functions for calculating the probability densities of absorbed dose in terms of LET (L) and lineal energy (y), respectively, implemented in PHITS. The calculation results indicate that the effective dose can generally give a conservative estimation of the effective dose equivalent for heavy-ion exposure, although it is occasionally too conservative especially for high-energy lighter-ion irradiations. It is also found from the calculation that the conversion coefficients for the Q(y)-based effective dose equivalents are generally smaller than the corresponding Q(L)-based values because of the conceptual difference between LET and y as well as the numerical incompatibility between the Q(L) and Q(y) relationships. The calculated data of these dose conversion coefficients are very useful for the dose estimation of astronauts due to cosmic-ray exposure.

Impacts of Extreme Flooding on Hydrologic Connectivity and Water Quality in the Atlantic Coastal Plain and Implications for Vulnerable Populations

NASA Astrophysics Data System (ADS)

Riveros-Iregui, D. A.; Moser, H. A.; Christenson, E. C.; Gray, J.; Hedgespeth, M. L.; Jass, T. L.; Lowry, D. S.; Martin, K.; Nichols, E. G.; Stewart, J. R.; Emanuel, R. E.

2017-12-01

In October 2016, Hurricane Matthew brought extreme flooding to eastern North Carolina, including record regional flooding along the Lumber River and its tributaries in the North Carolina Coastal Plain. Situated in a region dominated by large-scale crop-cultivation and containing some of the highest densities of concentrated animal feeding operations (CAFOs) and animal processing operations in the U.S., the Lumber River watershed is also home to the Lumbee Tribe of American Indians. Most of the tribe's 60,000+ members live within or immediately adjacent to the 3,000 km2 watershed where they maintain deep cultural and historical connections. The region, however, also suffers from high rates of poverty and large disparities in healthcare, education, and infrastructure, conditions exacerbated by Hurricane Matthew. We summarize ongoing efforts to characterize the short- and long-term impacts of extreme flooding on water quality in (1) low gradient streams and riverine wetlands of the watershed; (2) surficial aquifers, which provide water resources for the local communities, and (3) public drinking water supplies, which derive from deeper, confined aquifers but whose infrastructure suffered widespread damage following Hurricane Matthew. Our results provide mechanistic understanding of flood-related connectivity across multiple hydrologic compartments, and provide important implications for how hydrological natural hazards combine with land use to drive water quality impacts and affect vulnerable populations.

Haiti and the politics of governance and community responses to Hurricane Matthew

PubMed Central

Marcelin, Louis Herns; Cela, Toni; Shultz, James M.

2016-01-01

ABSTRACT This article examines disaster preparedness and community responses to Hurricane Matthew in semi-urban and rural towns and villages in Grande-Anse, Haiti. Based on an ethnographic study conducted in the department of Grande-Anse one week after the hurricane made landfall in Haiti, the article focuses on the perspectives of citizens, community-based associations and local authorities in the affected areas. Sixty-three (63) interviews and 8 community meetings (focus groups) were conducted in 11 impacted sites in 8 communes. Results suggest that preexisting conditions in impacted communities, rather than deliberate and coordinated disaster management strategies, shaped levels of preparedness for and response to the disaster. Affected populations relied primarily on family networks and local forms of solidarity to attend to basic needs such as shelter, health and food. The main argument presented is that Haiti, by virtue of its geographic location, lack of resources, institutional fragility and vulnerability, must systematically integrate community-based assets and capacities in its responses to and management of disasters. Further, it is critical for the government, Haitian institutions, and society to apply integrated risk reduction and management and disaster preparedness measures in all aspects of life, if the country is to survive the many disasters to come in a time of climate change. These measures should be embedded in recovery and reconstruction efforts after Hurricane Matthew. PMID:28321361

Horizontal mixing coefficients for two-dimensional chemical models calculated from National Meteorological Center Data

NASA Technical Reports Server (NTRS)

Newman, P. A.; Schoeberl, M. R.; Plumb, R. A.

1986-01-01

Calculations of the two-dimensional, species-independent mixing coefficients for two-dimensional chemical models for the troposphere and stratosphere are performed using quasi-geostrophic potential vorticity fluxes and gradients from 4 years of National Meteorological Center data for the four seasons in both hemispheres. Results show that the horizontal mixing coefficient values for the winter lower stratosphere are broadly consistent with those currently employed in two-dimensional models, but the horizontal mixing coefficient values in the northern winter upper stratosphere are much larger than those usually used.

Shear Viscosity Coefficient of 5d Liquid Transition Metals

NASA Astrophysics Data System (ADS)

Thakor, P. B.; Sonvane, Y. A.; Gajjar, P. N.; Jani, A. R.

2011-07-01

In the present paper we have calculated shear viscosity coefficient (η) of 5 d liquid transition metals. To calculate effective pair potential ν(r) and pair distribution function g(r) we have used our own newly constructed model potential and Percus- Yevick hard sphere (PYHS) structure factor S(q) respectively. We have also investigated the effect of different correction function like Hartree (H), Taylor (T) and Sarkar et al. (S) on shear viscosity coefficient (η). Our newly constructed model potential successfully explains the shear viscosity coefficient (η) of 5 d liquid transition metals.

Matthew O'Connell | NREL

Science.gov Websites

operation, especially in the WECC interconnection (Western US) Data analysis and analysis code development Research Interests Impact of increased renewables on electric grid operation and architechture Optimizing

Metabolic control analysis using transient metabolite concentrations. Determination of metabolite concentration control coefficients.

PubMed Central

Delgado, J; Liao, J C

1992-01-01

The methodology previously developed for determining the Flux Control Coefficients [Delgado & Liao (1992) Biochem. J. 282, 919-927] is extended to the calculation of metabolite Concentration Control Coefficients. It is shown that the transient metabolite concentrations are related by a few algebraic equations, attributed to mass balance, stoichiometric constraints, quasi-equilibrium or quasi-steady states, and kinetic regulations. The coefficients in these relations can be estimated using linear regression, and can be used to calculate the Control Coefficients. The theoretical basis and two examples are discussed. Although the methodology is derived based on the linear approximation of enzyme kinetics, it yields reasonably good estimates of the Control Coefficients for systems with non-linear kinetics. PMID:1497632

40 CFR 51.301 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... impairment. A deciview is a haze index derived from calculated light extinction, such that uniform changes in... (for the purposes of calculating deciview, the atmospheric light extinction coefficient must be... light extinction coefficient, expressed in inverse megameters (Mm−1). Existing stationary facility means...

40 CFR 51.301 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... impairment. A deciview is a haze index derived from calculated light extinction, such that uniform changes in... (for the purposes of calculating deciview, the atmospheric light extinction coefficient must be... light extinction coefficient, expressed in inverse megameters (Mm−1). Existing stationary facility means...

40 CFR 51.301 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... impairment. A deciview is a haze index derived from calculated light extinction, such that uniform changes in... (for the purposes of calculating deciview, the atmospheric light extinction coefficient must be... light extinction coefficient, expressed in inverse megameters (Mm−1). Existing stationary facility means...

40 CFR 51.301 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... impairment. A deciview is a haze index derived from calculated light extinction, such that uniform changes in... (for the purposes of calculating deciview, the atmospheric light extinction coefficient must be... light extinction coefficient, expressed in inverse megameters (Mm−1). Existing stationary facility means...

A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

USGS Publications Warehouse

Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

1988-01-01

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

PubMed Central

Zhong, Kehua; Yang, Yanmin; Xu, Guigui; Zhang, Jian-Min; Huang, Zhigao

2017-01-01

The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex. PMID:28773122

Development of a generalized perturbation theory method for sensitivity analysis using continuous-energy Monte Carlo methods

DOE PAGES

Perfetti, Christopher M.; Rearden, Bradley T.

2016-03-01

The sensitivity and uncertainty analysis tools of the ORNL SCALE nuclear modeling and simulation code system that have been developed over the last decade have proven indispensable for numerous application and design studies for nuclear criticality safety and reactor physics. SCALE contains tools for analyzing the uncertainty in the eigenvalue of critical systems, but cannot quantify uncertainty in important neutronic parameters such as multigroup cross sections, fuel fission rates, activation rates, and neutron fluence rates with realistic three-dimensional Monte Carlo simulations. A more complete understanding of the sources of uncertainty in these design-limiting parameters could lead to improvements in processmore » optimization, reactor safety, and help inform regulators when setting operational safety margins. A novel approach for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was recently explored as academic research and has been found to accurately and rapidly calculate sensitivity coefficients in criticality safety applications. The work presented here describes a new method, known as the GEAR-MC method, which extends the CLUTCH theory for calculating eigenvalue sensitivity coefficients to enable sensitivity coefficient calculations and uncertainty analysis for a generalized set of neutronic responses using high-fidelity continuous-energy Monte Carlo calculations. Here, several criticality safety systems were examined to demonstrate proof of principle for the GEAR-MC method, and GEAR-MC was seen to produce response sensitivity coefficients that agreed well with reference direct perturbation sensitivity coefficients.« less

Rapid Acute Dose Assessment Using MCNP6

NASA Astrophysics Data System (ADS)

Owens, Andrew Steven

Acute radiation doses due to physical contact with a high-activity radioactive source have proven to be an occupational hazard. Multiple radiation injuries have been reported due to manipulating a radioactive source with bare hands or by placing a radioactive source inside a shirt or pants pocket. An effort to reconstruct the radiation dose must be performed to properly assess and medically manage the potential biological effects from such doses. Using the reference computational phantoms defined by the International Commission on Radiological Protection (ICRP) and the Monte Carlo N-Particle transport code (MCNP6), dose rate coefficients are calculated to assess doses for common acute doses due to beta and photon radiation sources. The research investigates doses due to having a radioactive source in either a breast pocket or pants back pocket. The dose rate coefficients are calculated for discrete energies and can be used to interpolate for any given energy of photon or beta emission. The dose rate coefficients allow for quick calculation of whole-body dose, organ dose, and/or skin dose if the source, activity, and time of exposure are known. Doses are calculated with the dose rate coefficients and compared to results from the International Atomic Energy Agency (IAEA) reports from accidents that occurred in Gilan, Iran and Yanango, Peru. Skin and organ doses calculated with the dose rate coefficients appear to agree, but there is a large discrepancy when comparing whole-body doses assessed using biodosimetry and whole-body doses assessed using the dose rate coefficients.

A unified framework for the pareto law and Matthew effect using scale-free networks

NASA Astrophysics Data System (ADS)

Hu, M.-B.; Wang, W.-X.; Jiang, R.; Wu, Q.-S.; Wang, B.-H.; Wu, Y.-H.

2006-09-01

We investigate the accumulated wealth distribution by adopting evolutionary games taking place on scale-free networks. The system self-organizes to a critical Pareto distribution (1897) of wealth P(m)˜m-(v+1) with 1.6 < v <2.0 (which is in agreement with that of U.S. or Japan). Particularly, the agent's personal wealth is proportional to its number of contacts (connectivity), and this leads to the phenomenon that the rich gets richer and the poor gets relatively poorer, which is consistent with the Matthew Effect present in society, economy, science and so on. Though our model is simple, it provides a good representation of cooperation and profit accumulation behavior in economy, and it combines the network theory with econophysics.

Optical properties of poly-HCN and their astronomical applications

NASA Technical Reports Server (NTRS)

Khare, B. N.; Sagan, C.; Thompson, W. R.; Arakawa, E. T.; Meisse, C.; Tuminello, P. S.

1994-01-01

Matthews (1992) has proposed that HCN "polymer" is ubiquitous in the solar system. We apply vacuum deposition and spectroscopic techniques previously used on synthetic organic heteropolymers (tholins), kerogens, and meteoritic organic residues to the measurement of the optical constants of poly-HCN in the wavelength range 0.05-40 micrometers. These measurements allow quantitative comparison with spectrophotometry of organic-rich bodies in the outer solar system. In a specific test of Matthews' hypothesis, poly-HCN fails to match the optical constants of the haze of the Saturnian moon, Titan, in the visible and near-infrared derived from astronomical observations and standard models of the Titan atmosphere. In contrast, a tholin produced from a simulated Titan atmosphere matches within the probable errors. Poly-HCN is much more N-rich than Titan tholin.

Organ and effective dose rate coefficients for submersion exposure in occupational settings

DOE PAGES

Veinot, K. G.; Y-12 National Security Complex, Oak Ridge, TN; Dewji, S. A.; ...

2017-08-24

External dose coefficients for environmental exposure scenarios are often computed using assumption on infinite or semi-infinite radiation sources. For example, in the case of a person standing on contaminated ground, the source is assumed to be distributed at a given depth (or between various depths) and extending outwards to an essentially infinite distance. In the case of exposure to contaminated air, the person is modeled as standing within a cloud of infinite, or semi-infinite, source distribution. However, these scenarios do not mimic common workplace environments where scatter off walls and ceilings may significantly alter the energy spectrum and dose coefficients.more » In this study, dose rate coefficients were calculated using the International Commission on Radiological Protection (ICRP) reference voxel phantoms positioned in rooms of three sizes representing an office, laboratory, and warehouse. For each room size calculations using the reference phantoms were performed for photons, electrons, and positrons as the source particles to derive mono-energetic dose rate coefficients. Since the voxel phantoms lack the resolution to perform dose calculations at the sensitive depth for the skin, a mathematical phantom was developed and calculations were performed in each room size with the three source particle types. Coefficients for the noble gas radionuclides of ICRP Publication 107 (e.g., Ne, Ar, Kr, Xe, and Rn) were generated by folding the corresponding photon, electron, and positron emissions over the mono-energetic dose rate coefficients. Finally, results indicate that the smaller room sizes have a significant impact on the dose rate per unit air concentration compared to the semi-infinite cloud case. For example, for Kr-85 the warehouse dose rate coefficient is 7% higher than the office dose rate coefficient while it is 71% higher for Xe-133.« less

Comparison of rotational temperature derived from ground-based OH airglow observations with TIMED/SABER to evaluate the Einstein Coefficients

NASA Astrophysics Data System (ADS)

Liu, W.; Xu, J.; Smith, A. K.; Yuan, W.

2017-12-01

Ground-based observations of the OH(9-4, 8-3, 6-2, 5-1, 3-0) band airglows over Xinglong, China (40°24'N, 117°35'E) from December 2011 to 2014 are used to calculate rotational temperatures. The temperatures are calculated using five commonly used Einstein coefficient datasets. The kinetic temperature from TIMED/SABER is completely independent of the OH rotational temperature. SABER temperatures are weighted vertically by weighting functions calculated for each emitting vibrational state from two SABER OH volume emission rate profiles. By comparing the ground-based OH rotational temperature with SABER's, five Einstein coefficient datasets are evaluated. The results show that temporal variations of the rotational temperatures are well correlated with SABER's; the linear correlation coefficients are higher than 0.72, but the slopes of the fit between the SABER and rotational temperatures are not equal to 1. The rotational temperatures calculated using each set of Einstein coefficients produce a different bias with respect to SABER; these are evaluated over each of vibrational levels to assess the best match. It is concluded that rotational temperatures determined using any of the available Einstein coefficient datasets have systematic errors. However, of the five sets of coefficients, the rotational temperature derived with the Langhoff et al.'s (1986) set is most consistent with SABER. In order to get a set of optimal Einstein coefficients for rotational temperature derivation, we derive the relative values from ground-based OH spectra and SABER temperatures statistically using three year data. The use of a standard set of Einstein coefficients will be beneficial for comparing rotational temperatures observed at different sites.

Organ and effective dose rate coefficients for submersion exposure in occupational settings

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

Veinot, K. G.; Y-12 National Security Complex, Oak Ridge, TN; Dewji, S. A.

External dose coefficients for environmental exposure scenarios are often computed using assumption on infinite or semi-infinite radiation sources. For example, in the case of a person standing on contaminated ground, the source is assumed to be distributed at a given depth (or between various depths) and extending outwards to an essentially infinite distance. In the case of exposure to contaminated air, the person is modeled as standing within a cloud of infinite, or semi-infinite, source distribution. However, these scenarios do not mimic common workplace environments where scatter off walls and ceilings may significantly alter the energy spectrum and dose coefficients.more » In this study, dose rate coefficients were calculated using the International Commission on Radiological Protection (ICRP) reference voxel phantoms positioned in rooms of three sizes representing an office, laboratory, and warehouse. For each room size calculations using the reference phantoms were performed for photons, electrons, and positrons as the source particles to derive mono-energetic dose rate coefficients. Since the voxel phantoms lack the resolution to perform dose calculations at the sensitive depth for the skin, a mathematical phantom was developed and calculations were performed in each room size with the three source particle types. Coefficients for the noble gas radionuclides of ICRP Publication 107 (e.g., Ne, Ar, Kr, Xe, and Rn) were generated by folding the corresponding photon, electron, and positron emissions over the mono-energetic dose rate coefficients. Finally, results indicate that the smaller room sizes have a significant impact on the dose rate per unit air concentration compared to the semi-infinite cloud case. For example, for Kr-85 the warehouse dose rate coefficient is 7% higher than the office dose rate coefficient while it is 71% higher for Xe-133.« less

Cascade flutter analysis with transient response aerodynamics

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Mahajan, Aparajit J.; Keith, Theo G., Jr.; Stefko, George L.

1991-01-01

Two methods for calculating linear frequency domain aerodynamic coefficients from a time marching Full Potential cascade solver are developed and verified. In the first method, the Influence Coefficient, solutions to elemental problems are superposed to obtain the solutions for a cascade in which all blades are vibrating with a constant interblade phase angle. The elemental problem consists of a single blade in the cascade oscillating while the other blades remain stationary. In the second method, the Pulse Response, the response to the transient motion of a blade is used to calculate influence coefficients. This is done by calculating the Fourier Transforms of the blade motion and the response. Both methods are validated by comparison with the Harmonic Oscillation method and give accurate results. The aerodynamic coefficients obtained from these methods are used for frequency domain flutter calculations involving a typical section blade structural model. An eigenvalue problem is solved for each interblade phase angle mode and the eigenvalues are used to determine aeroelastic stability. Flutter calculations are performed for two examples over a range of subsonic Mach numbers.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

NASA Astrophysics Data System (ADS)

Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

40 CFR 51.301 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... impairment. A deciview is a haze index derived from calculated light extinction, such that uniform changes in... (for the purposes of calculating deciview, the atmospheric light extinction coefficient must be... extinction coefficient, expressed in inverse megameters (Mm−1). Existing stationary facility means any of the...

Einstein coefficients and oscillator strengths for low lying state of CO molecules

NASA Astrophysics Data System (ADS)

Swer, S.; Syiemiong, A.; Ram, M.; Jha, A. K.; Saxena, A.

2018-04-01

Einstein Coefficients and Oscillator Strengths for different state of CO molecule have been calculated using LEROY'S LEVEL program and MOLCAS ab initio code. Using the wave function derived from Morse potential and transition dipole moment obtained from ab initio calculation, The potential energy functions were computed for these states using the spectroscopic constants. The Morse potential of these states and electronic transition dipole moment of the transition calculated in a recent ab initio study have been used in LEVEL program to produce transition dipole matrix element for a large number of bands. Einstein Coefficients have also been used to compute the radiative lifetimes of several vibrational levels and the calculated values are compared with other theoretical results and experimental values.

Optical coefficient measurements using bulk living tissue by an optical fiber puncture with FOV change

NASA Astrophysics Data System (ADS)

Nakazawa, Haruna; Doi, Marika; Ogawa, Emiyu; Arai, Tsunenori

2018-02-01

To avoid an instability of the optical coefficient measurement using sliced tissue preparation, we proposed the combination of light intensity measurement through an optical fiber puncturing into a bulk tissue varying field of view (FOV) and ray tracing calculation using Monte-Carlo method. The optical coefficients of myocardium such as absorption coefficient μa, scattering coefficient μs, and anisotropic parameter g are used in the myocardium optical propagation. Since optical coefficients obtained using thin sliced tissue could be instable because they are affected by dehydration and intracellular fluid effusion on the sample surface, variety of coefficients have been reported over individual optical differences of living samples. The proposed method which combined the experiment using the bulk tissue with ray tracing calculation were performed. In this method, a 200 μmΦ high-NA silica fiber installed in a 21G needle was punctured up to the bottom of the myocardial bulk tissue over 3 cm in thickness to measure light intensity changing the fiber-tip depth and FOV. We found that the measured attenuation coefficients decreased as the FOV increased. The ray trace calculation represented the same FOV dependence in above mentioned experimental result. We think our particular fiber punctured measurement using bulk tissue varying FOV with Inverse Monte-Carlo method might be useful to obtain the optical coefficients to avoid sample preparation instabilities.

Horizontal Cross Bracing Detail, Vertical Cross Bracing Detail, Horizontal Cross ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Horizontal Cross Bracing Detail, Vertical Cross Bracing Detail, Horizontal Cross Bracing Detail, Vertical Cross Bracing-End Detail - Cumberland Covered Bridge, Spanning Mississinewa River, Matthews, Grant County, IN

Dose conversion coefficients based on the Chinese mathematical phantom and MCNP code for external photon irradiation.

PubMed

Qiu, Rui; Li, Junli; Zhang, Zhan; Liu, Liye; Bi, Lei; Ren, Li

2009-02-01

A set of conversion coefficients from kerma free-in-air to the organ-absorbed dose are presented for external monoenergetic photon beams from 10 keV to 10 MeV based on the Chinese mathematical phantom, a whole-body mathematical phantom model. The model was developed based on the methods of the Oak Ridge National Laboratory mathematical phantom series and data from the Chinese Reference Man and the Reference Asian Man. This work is carried out to obtain the conversion coefficients based on this model, which represents the characteristics of the Chinese population, as the anatomical parameters of the Chinese are different from those of Caucasians. Monte Carlo simulation with MCNP code is carried out to calculate the organ dose conversion coefficients. Before the calculation, the effects from the physics model and tally type are investigated, considering both the calculation efficiency and precision. In the calculation irradiation conditions include anterior-posterior, posterior-anterior, right lateral, left lateral, rotational and isotropic geometries. Conversion coefficients from this study are compared with those recommended in the Publication 74 of International Commission on Radiological Protection (ICRP74) since both the sets of data are calculated with mathematical phantoms. Overall, consistency between the two sets of data is observed and the difference for more than 60% of the data is below 10%. However, significant deviations are also found, mainly for the superficial organs (up to 65.9%) and bone surface (up to 66%). The big difference of the dose conversion coefficients for the superficial organs at high photon energy could be ascribed to kerma approximation for the data in ICRP74. Both anatomical variations between races and the calculation method contribute to the difference of the data for bone surface.

A fluid-solid coupling simulation method for convection heat transfer coefficient considering the under-vehicle condition

NASA Astrophysics Data System (ADS)

Tian, C.; Weng, J.; Liu, Y.

2017-11-01

The convection heat transfer coefficient is one of the evaluation indexes of the brake disc performance. The method used in this paper to calculate the convection heat transfer coefficient is a fluid-solid coupling simulation method, because the calculation results through the empirical formula method have great differences. The model, including a brake disc, a car body, a bogie and flow field, was built, meshed and simulated in the software FLUENT. The calculation models were K-epsilon Standard model and Energy model. The working condition of the brake disc was considered. The coefficient of various parts can be obtained through the method in this paper. The simulation result shows that, under 160 km/h speed, the radiating ribs have the maximum convection heat transfer coefficient and the value is 129.6W/(m2·K), the average coefficient of the whole disc is 100.4W/(m2·K), the windward of ribs is positive-pressure area and the leeward of ribs is negative-pressure area, the maximum pressure is 2663.53Pa.

Population and coherence dynamics in light harvesting complex II (LH2).

PubMed

Yeh, Shu-Hao; Zhu, Jing; Kais, Sabre

2012-08-28

The electronic excitation population and coherence dynamics in the chromophores of the photosynthetic light harvesting complex 2 (LH2) B850 ring from purple bacteria (Rhodopseudomonas acidophila) have been studied theoretically at both physiological and cryogenic temperatures. Similar to the well-studied Fenna-Matthews-Olson (FMO) protein, oscillations of the excitation population and coherence in the site basis are observed in LH2 by using a scaled hierarchical equation of motion approach. However, this oscillation time (300 fs) is much shorter compared to the FMO protein (650 fs) at cryogenic temperature. Both environment and high temperature are found to enhance the propagation speed of the exciton wave packet yet they shorten the coherence time and suppress the oscillation amplitude of coherence and the population. Our calculations show that a long-lived coherence between chromophore electronic excited states can exist in such a noisy biological environment.

Transport Coefficients from Large Deviation Functions

NASA Astrophysics Data System (ADS)

Gao, Chloe; Limmer, David

2017-10-01

We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating function analogous to the free energy. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green-Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity.

CFD study of leakage flows in shroud cavities of a compressor impeller

NASA Astrophysics Data System (ADS)

Soldatova, K.

2017-08-01

The flow character in a gap between shroud disc of an impeller and a stator surface (shroud cavity) influences disc friction loss, labyrinth seal loss (parasitic losses) and thrust force. Flow calculations inside the shroud cavity of a model of centrifugal compressor stage and its labyrinth seal in a range of flow rates and axial width and radial gap are presented. The results are presented in terms of non-dimensional coefficients of flow, disc friction and seal leakage losses coefficients and pressure coefficient. The distributions meridional and tangential flow velocities correspond to the continuity and equilibrium equations - flow radial circulation exists in wide cavity and is absent in narrow cavities. The radial pressure distributions as measured and calculated are not fully comparable. The possible reason is that CFD-calculated leakage coefficient is less than calculated by A.Stodola formula. The influence of a cavity width on the losses and the thrust force requires a balanced design.

Thermodynamic Properties and Transport Coefficients of Nitrogen, Hydrogen and Helium Plasma Mixed with Silver Vapor

NASA Astrophysics Data System (ADS)

Zhou, Xue; Cui, Xinglei; Chen, Mo; Zhai, Guofu

2016-05-01

Species composites of Ag-N2, Ag-H2 and Ag-He plasmas in the temperature range of 3,000-20,000 K and at 1 atmospheric pressure were calculated by using the minimization of Gibbs free energy. Thermodynamic properties and transport coefficients of nitrogen, hydrogen and helium plasmas mixed with a variety of silver vapor were then calculated based on the equilibrium composites and collision integral data. The calculation procedure was verified by comparing the results obtained in this paper with the published transport coefficients on the case of pure nitrogen plasma. The influences of the silver vapor concentration on composites, thermodynamic properties and transport coefficients were finally analyzed and summarized for all the three types of plasmas. Those physical properties were important for theoretical study and numerical calculation on arc plasma generated by silver-based electrodes in those gases in sealed electromagnetic relays and contacts. supported by National Natural Science Foundation of China (Nos. 51277038 and 51307030)

Simplified methods for calculating photodissociation rates

NASA Technical Reports Server (NTRS)

Shimazaki, T.; Ogawa, T.; Farrell, B. C.

1977-01-01

Simplified methods for calculating the transmission of solar UV radiation and the dissociation coefficients of various molecules are compared. A significant difference sometimes appears in calculations of the individual band, but the total transmission and the total dissociation coefficients integrated over the entire SR (solar radiation) band region agree well between the methods. The ambiguities in the solar flux data affect the calculated dissociation coefficients more strongly than does the method. A simpler method is developed for the purpose of reducing the computation time and computer memory size necessary for storing coefficients of the equations. The new method can reduce the computation time by a factor of more than 3 and the memory size by a factor of more than 50 compared with the Hudson-Mahle method, and yet the result agrees within 10 percent (in most cases much less) with the original Hudson-Mahle results, except for H2O and CO2. A revised method is necessary for these two molecules, whose absorption cross sections change very rapidly over the SR band spectral range.

Hurricane Impacts on Small Island Communities: Case study of Hurricane Matthew on Great Exuma, The Bahamas

NASA Astrophysics Data System (ADS)

Sullivan Sealey, Kathleen; Bowleg, John

2017-04-01

Great Exuma has been a UNESCO Eco-hydrology Project Site with a focus on coastal restoration and flood management. Great Exuma and its largest settlement, George Town, support a population of just over 8.000 people on an island dominated by extensive coastal wetlands. The Victoria Pond Eco-Hydrology project restored flow and drainage to highly-altered coastal wetlands to reduce flooding of the built environment as well as regain ecological function. The project was designed to show the value of a protected wetland and coastal environment within a populated settlement; demonstrating that people can live alongside mangroves and value "green" infrastructure for flood protection. The restoration project was initiated after severe storm flooding in 2007 with Tropical Storm Noel. In 2016, the passing of Hurricane Matthew had unprecedented impacts on the coastal communities of Great Exuma, challenging past practices in restoration and flood prevention. This talk reviews the loss of natural capital (for example, fish populations, mangroves, salt water inundation) from Hurricane Matthew based on a rapid response survey of Great Exuma. The surprisingly find was the impact of storm surge on low-lying areas used primarily for personal farms and small-scale agriculture. Although women made up the overwhelming majority of people who attended Coastal Restoration workshops, women were most adversely impacted by the recent hurricane flooding with the loss of their small low-lying farms and gardens. Although increasing culverts in mangrove creeks in two areas did reduce building flood damage, the low-lying areas adjacent to mangroves, mostly ephemeral freshwater wetlands, were inundated with saltwater, and seasonal crops in these areas were destroyed. These ephemeral wetlands were designed as part of the wetland flooding system, it was not known how important these small areas were to artisanal farming on Great Exuma. The size and scope of Hurricane Matthew passing through the entire country presents a unique opportunity use a rapid response method to document coastal impacts to better understand how to plan coastal restoration. Small farms managed primarily by women accounted for about 35% of the fresh produce eaten by local Bahamians (not tourists), and the loss of local production may be permanent.

Rate Constants for Fine-Structure Excitations in O - H Collisions with Error Bars Obtained by Machine Learning

NASA Astrophysics Data System (ADS)

Vieira, Daniel; Krems, Roman

2017-04-01

Fine-structure transitions in collisions of O(3Pj) with atomic hydrogen are an important cooling mechanism in the interstellar medium; knowledge of the rate coefficients for these transitions has a wide range of astrophysical applications. The accuracy of the theoretical calculation is limited by inaccuracy in the ab initio interaction potentials used in the coupled-channel quantum scattering calculations from which the rate coefficients can be obtained. In this work we use the latest ab initio results for the O(3Pj) + H interaction potentials to improve on previous calculations of the rate coefficients. We further present a machine-learning technique based on Gaussian Process regression to determine the sensitivity of the rate coefficients to variations of the underlying adiabatic interaction potentials. To account for the inaccuracy inherent in the ab initio calculations we compute error bars for the rate coefficients corresponding to 20% variation in each of the interaction potentials. We obtain these error bars by fitting a Gaussian Process model to a data set of potential curves and rate constants. We use the fitted model to do sensitivity analysis, determining the relative importance of individual adiabatic potential curves to a given fine-structure transition. NSERC.

Banded structures in electron pitch angle diffusion coefficients from resonant wave-particle interactions

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

Tripathi, A. K., E-mail: aktrip2001@yahoo.co.in; Singhal, R. P., E-mail: rpsiitbhu@yahoo.com; Khazanov, G. V., E-mail: George.V.Khazanov@nasa.gov

2016-04-15

Electron pitch angle (D{sub αα}) and momentum (D{sub pp}) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies ≤10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = ±1, ±2, … ±5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (α) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusionmore » coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D{sub αα} and D{sub pp} coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D{sub pp} diffusion coefficient for ECH waves is one to two orders smaller than D{sub αα} coefficients. For chorus waves, D{sub pp} coefficients are about an order of magnitude smaller than D{sub αα} coefficients for the case n ≠ 0. In case of Landau resonance, the values of D{sub pp} coefficient are generally larger than the values of D{sub αα} coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89° and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10° and Landau resonance. Further, in ECH waves, the banded structures appear for electron energies ≥1 keV, and for whistler mode chorus waves, structures appear for energies >2 keV at L = 4.6 and above 200 eV for L = 6.8. The results obtained in the present work will be helpful in the study of diffusion curves and will have important consequences for diffuse aurora and pancake distributions.« less

Virial Coefficients for the Liquid Argon

NASA Astrophysics Data System (ADS)

Korth, Micheal; Kim, Saesun

2014-03-01

We begin with a geometric model of hard colliding spheres and calculate probability densities in an iterative sequence of calculations that lead to the pair correlation function. The model is based on a kinetic theory approach developed by Shinomoto, to which we added an interatomic potential for argon based on the model from Aziz. From values of the pair correlation function at various values of density, we were able to find viral coefficients of liquid argon. The low order coefficients are in good agreement with theoretical hard sphere coefficients, but appropriate data for argon to which these results might be compared is difficult to find.

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

Mamedov, Bahtiyar A.; Somuncu, Elif; Askerov, Iskender M.

In this work, a new theoretical approach is proposed for calculating fourth virial coefficient with Lennard-Jones potential. The established algorithm can be used to evaluate the thermodynamics properties and the intermolecular interaction potentials of liquids and gases with an improved accuracy. Note that the evaluation of the high-order virial coefficients is very valuable for accurate calculation of thermodynamic parameters. By using the suggested method, the fourth virial coefficient of CH{sub 4}, Ar, C{sub 2}H{sub 6} and SF{sub 6} molecules are evaluated. The calculation results are useful for accurate interpretation of the experimental data and of the determination of related physicalmore » properties.« less

A method for determination mass absorption coefficient of gamma rays by Compton scattering.

PubMed

El Abd, A

2014-12-01

A method was proposed for determination mass absorption coefficient of gamma rays for compounds, alloys and mixtures. It is based on simulating interaction processes of gamma rays with target elements having atomic numbers from Z=1 to Z=92 using the MCSHAPE software. Intensities of Compton scattered gamma rays at saturation thicknesses and at a scattering angle of 90° were calculated for incident gamma rays of different energies. The obtained results showed that the intensity of Compton scattered gamma rays at saturations and mass absorption coefficients can be described by mathematical formulas. These were used to determine mass absorption coefficients for compound, alloys and mixtures with the knowledge of their Compton scattered intensities. The method was tested by calculating mass absorption coefficients for some compounds, alloys and mixtures. There is a good agreement between obtained results and calculated ones using WinXom software. The advantages and limitations of the method were discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients. Revised

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2002-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2001-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

Knee joint stiffness in individuals with and without knee osteoarthritis: a preliminary study.

PubMed

Oatis, Carol A; Wolff, Edward F; Lennon, Sandra K

2006-12-01

Descriptive, case-matched comparison. To compare the knee joint stiffness and damping coefficients of individuals with knee osteoarthritis (KOA) to those of age- and gender-matched individuals without KOA. A secondary purpose was to investigate relationships between these coefficients and complaints of stiffness in individuals with KOA. KOA is a leading cause of disability, and stiffness is a common complaint in individuals with KOA. Yet the most common method of assessing knee joint stiffness is through a self-report questionnaire. Stiffness and damping coefficients at the knee were calculated in 10 volunteers (mean age +/- SD, 64.1+/-15.5 years) with KOA and compared to coefficients from age-and gender-matched individuals without KOA, collected in a previous study (mean age +/- SD, 62.1+/-13.9 years). Stiffness and damping coefficients were calculated from the angular motion of the knee during a relaxed oscillation. Spearman correlation coefficients were calculated between stiffness and damping coefficients and WOMAC (Western Ontario and McMaster Universities Osteoarthritis Index) scores for subjects with KOA. Independent 2-tailed t tests revealed significantly larger damping coefficients (P = .035) among those with KOA (95% CI, 0.10-2.32 Nm s/rad). Spearman rank correlations revealed a significant positive relationship (r = .85, P = .003) between the damping coefficient and the stiffness subscore of the WOMAC. This study offers preliminary data demonstrating the feasibility of measuring stiffness and damping coefficients in individuals with KOA. Additionally, the damping coefficient is increased in people with KOA when compared to age- and gender-matched individuals without KOA. The damping coefficient appears to be associated with the complaints of stiffness reported by the WOMAC.

Dioxin Exposure Initiative

EPA Pesticide Factsheets

The Dioxin Exposure Initiative (DEI) is no longer active. This page contains a summary of the dioxin exposure initiative with illustrations, contact and background information.Originally supported by scientist Matthew Lorber, who retired in Mar 2017.

Turbulent MHD transport coefficients - An attempt at self-consistency

NASA Technical Reports Server (NTRS)

Chen, H.; Montgomery, D.

1987-01-01

In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

Calculation of conversion coefficients for clinical photon spectra using the MCNP code.

PubMed

Lima, M A F; Silva, A X; Crispim, V R

2004-01-01

In this work, the MCNP4B code has been employed to calculate conversion coefficients from air kerma to the ambient dose equivalent, H*(10)/Ka, for monoenergetic photon energies from 10 keV to 50 MeV, assuming the kerma approximation. Also estimated are the H*(10)/Ka for photon beams produced by linear accelerators, such as Clinac-4 and Clinac-2500, after transmission through primary barriers of radiotherapy treatment rooms. The results for the conversion coefficients for monoenergetic photon energies, with statistical uncertainty <2%, are compared with those in ICRP publication 74 and good agreements were obtained. The conversion coefficients calculated for real clinic spectra transmitted through walls of concrete of 1, 1.5 and 2 m thick, are in the range of 1.06-1.12 Sv Gy(-1).

AllergenFP: allergenicity prediction by descriptor fingerprints.

PubMed

Dimitrov, Ivan; Naneva, Lyudmila; Doytchinova, Irini; Bangov, Ivan

2014-03-15

Allergenicity, like antigenicity and immunogenicity, is a property encoded linearly and non-linearly, and therefore the alignment-based approaches are not able to identify this property unambiguously. A novel alignment-free descriptor-based fingerprint approach is presented here and applied to identify allergens and non-allergens. The approach was implemented into a four step algorithm. Initially, the protein sequences are described by amino acid principal properties as hydrophobicity, size, relative abundance, helix and β-strand forming propensities. Then, the generated strings of different length are converted into vectors with equal length by auto- and cross-covariance (ACC). The vectors were transformed into binary fingerprints and compared in terms of Tanimoto coefficient. The approach was applied to a set of 2427 known allergens and 2427 non-allergens and identified correctly 88% of them with Matthews correlation coefficient of 0.759. The descriptor fingerprint approach presented here is universal. It could be applied for any classification problem in computational biology. The set of E-descriptors is able to capture the main structural and physicochemical properties of amino acids building the proteins. The ACC transformation overcomes the main problem in the alignment-based comparative studies arising from the different length of the aligned protein sequences. The conversion of protein ACC values into binary descriptor fingerprints allows similarity search and classification. The algorithm described in the present study was implemented in a specially designed Web site, named AllergenFP (FP stands for FingerPrint). AllergenFP is written in Python, with GIU in HTML. It is freely accessible at http://ddg-pharmfac.net/Allergen FP. idoytchinova@pharmfac.net or ivanbangov@shu-bg.net.

Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients

DOE PAGES

Bruno, Mattia; Lehner, Christoph; Soni, Amarjit

2018-04-20

Here, we propose a method to compute the Wilson coefficients of the weak effective Hamiltonian to all orders in the strong coupling constant using Lattice QCD simulations. We perform our calculations adopting an unphysically light weak boson mass of around 2 GeV. We demonstrate that systematic errors for the Wilson coefficients C 1 and C 2, related to the current-current four-quark operators, can be controlled and present a path towards precise determinations in subsequent works.

Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients

NASA Astrophysics Data System (ADS)

Bruno, Mattia; Lehner, Christoph; Soni, Amarjit; Rbc; Ukqcd Collaborations

2018-04-01

We propose a method to compute the Wilson coefficients of the weak effective Hamiltonian to all orders in the strong coupling constant using Lattice QCD simulations. We perform our calculations adopting an unphysically light weak boson mass of around 2 GeV. We demonstrate that systematic errors for the Wilson coefficients C1 and C2 , related to the current-current four-quark operators, can be controlled and present a path towards precise determinations in subsequent works.

Towards a nonperturbative calculation of weak Hamiltonian Wilson coefficients

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

Bruno, Mattia; Lehner, Christoph; Soni, Amarjit

Here, we propose a method to compute the Wilson coefficients of the weak effective Hamiltonian to all orders in the strong coupling constant using Lattice QCD simulations. We perform our calculations adopting an unphysically light weak boson mass of around 2 GeV. We demonstrate that systematic errors for the Wilson coefficients C 1 and C 2, related to the current-current four-quark operators, can be controlled and present a path towards precise determinations in subsequent works.

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 1: Engineering and usage

NASA Technical Reports Server (NTRS)

Miller, R. D.; Anderson, L. R.

1979-01-01

The LOADS program L218, a digital computer program that calculates dynamic load coefficient matrices utilizing the force summation method, is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: translational and rotational accelerations, velocities, and displacements; panel aerodynamic forces; net panel forces; shears and moments. Program usage and a brief description of the analysis used are presented. A description of the design and structure of the program to aid those who will maintain and/or modify the program in the future is included.

An indirect approach to the extensive calculation of relationship coefficients

PubMed Central

Colleau, Jean-Jacques

2002-01-01

A method was described for calculating population statistics on relationship coefficients without using corresponding individual data. It relied on the structure of the inverse of the numerator relationship matrix between individuals under investigation and ancestors. Computation times were observed on simulated populations and were compared to those incurred with a conventional direct approach. The indirect approach turned out to be very efficient for multiplying the relationship matrix corresponding to planned matings (full design) by any vector. Efficiency was generally still good or very good for calculating statistics on these simulated populations. An extreme implementation of the method is the calculation of inbreeding coefficients themselves. Relative performances of the indirect method were good except when many full-sibs during many generations existed in the population. PMID:12270102

Factor Scores, Structure Coefficients, and Communality Coefficients

ERIC Educational Resources Information Center

Goodwyn, Fara

2012-01-01

This paper presents heuristic explanations of factor scores, structure coefficients, and communality coefficients. Common misconceptions regarding these topics are clarified. In addition, (a) the regression (b) Bartlett, (c) Anderson-Rubin, and (d) Thompson methods for calculating factor scores are reviewed. Syntax necessary to execute all four…

CALCULATION OF COOLING TOWERS AND INJECTION COOLERS BY MEANS OF AN EVAPORATION METHOD (in German)

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

Spangemacher, K.

1958-05-01

Calculation and evaluation of cooling towers, as recommended by Merkel, are critically examined. The usual methods of practical calculation are explained as well as a new procedure which combines great accuracy with brevity. Merkel's method is extended to injection coolers for gas and compressed air. It was discussed whether the dimensionless ''evaporation coefficient'' should be called the''Merkel coefficient.'' (tr-auth)

Joint Inversion of Borehole Strainmeter and GPS Time Series for Slip and Stress Distribution during Cascadian ETS

NASA Astrophysics Data System (ADS)

Benz, N.; Bartlow, N. M.

2017-12-01

The addition of borehole strainmeter (BSM) to cGPS time series inversions can yield more precise slip distributions at the subduction interface during episodic tremor and slip (ETS) events in the Cascadia subduction zone. Traditionally very noisy BSM data has not been easy to incorporate until recently, but developments in processing noise, re-orientation of strain components, removal of tidal, hydrologic, and atmospheric signals have made this additional source of data viable (Roeloffs, 2010). The major advantage with BSMs is their sensitivity to spatial derivatives in slip, which is valuable for investigating the ETS nucleation process and stress changes on the plate interface due to ETS. Taking advantage of this, we simultaneously invert PBO GPS and cleaned BSM time series with the Network Inversion Filter (Segall and Matthews, 1997) for slip distribution and slip rate during selected Cascadia ETS events. Stress distributions are also calculated for the plate interface using these inversion results to estimate the amount of stress change during an ETS event. These calculations are performed with and without the utilization of BSM time series, highlighting the role of BSM data in constraining slip and stress.

Matthew Oliver | NREL

Science.gov Websites

Process Development Unit. NREL's Thermal and Catalytic Process Development Unit can process 1/2 ton per biomass to fuels and chemicals Affiliated Research Programs Thermochemical Process Integration, Scale-Up

ARC-2010-ACD10-0244-011

NASA Image and Video Library

2010-12-28

A Minotaur IV rocket, carrying NASA's Organism/Organic Exposure to Orbital Stresses (O/OREOS) nano satellite launches from the Alaska Aerospace Corporation's Kodiak Launch Complex on Nov. 19, 2010. Image credit: NASA/Matthew Daniels

Spatial-Temporal Analysis of Openstreetmap Data after Natural Disasters: a Case Study of Haiti Under Hurricane Matthew

NASA Astrophysics Data System (ADS)

Xu, J.; Li, L.; Zhou, Q.

2017-09-01

Volunteered geographic information (VGI) has been widely adopted as an alternative for authoritative geographic information in disaster management considering its up-to-date data. OpenStreetMap, in particular, is now aiming at crisis mapping for humanitarian purpose. This paper illustrated that natural disaster played an essential role in updating OpenStreetMap data after Haiti was hit by Hurricane Matthew in October, 2016. Spatial-temporal analysis of updated OSM data was conducted in this paper. Correlation of features was also studied to figure out whether updates of data were coincidence or the results of the hurricane. Spatial pattern matched the damaged areas and temporal changes fitted the time when disaster occurred. High level of correlation values of features were recorded when hurricane occurred, suggesting that updates in data were led by the hurricane.

Validity and reliability of the Miller Forensic Assessment of Symptoms Test (M-FAST): comment on Veazey, et al. (2005).

PubMed

Charter, Richard A

2005-12-01

Confidence intervals are provided for the validity coefficients calculated by Veazey, et al. for the M-FAST. Two coefficients alpha are also presented along with suggestions for different approaches to calculating the M-FAST internal consistency reliability.

A Simple Method for Calculating Clebsch-Gordan Coefficients

ERIC Educational Resources Information Center

Klink, W. H.; Wickramasekara, S.

2010-01-01

This paper presents a simple method for calculating Clebsch-Gordan coefficients for the tensor product of two unitary irreducible representations (UIRs) of the rotation group. The method also works for multiplicity-free irreducible representations appearing in the tensor product of any number of UIRs of the rotation group. The generalization to…

Sensitivity Analysis of Nuclide Importance to One-Group Neutron Cross Sections

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

Sekimoto, Hiroshi; Nemoto, Atsushi; Yoshimura, Yoshikane

The importance of nuclides is useful when investigating nuclide characteristics in a given neutron spectrum. However, it is derived using one-group microscopic cross sections, which may contain large errors or uncertainties. The sensitivity coefficient shows the effect of these errors or uncertainties on the importance.The equations for calculating sensitivity coefficients of importance to one-group nuclear constants are derived using the perturbation method. Numerical values are also evaluated for some important cases for fast and thermal reactor systems.Many characteristics of the sensitivity coefficients are derived from the derived equations and numerical results. The matrix of sensitivity coefficients seems diagonally dominant. However,more » it is not always satisfied in a detailed structure. The detailed structure of the matrix and the characteristics of coefficients are given.By using the obtained sensitivity coefficients, some demonstration calculations have been performed. The effects of error and uncertainty of nuclear data and of the change of one-group cross-section input caused by fuel design changes through the neutron spectrum are investigated. These calculations show that the sensitivity coefficient is useful when evaluating error or uncertainty of nuclide importance caused by the cross-section data error or uncertainty and when checking effectiveness of fuel cell or core design change for improving neutron economy.« less

Fluence-to-dose conversion coefficients for neutrons and protons calculated using the PHITS code and ICRP/ICRU adult reference computational phantoms.

PubMed

Sato, Tatsuhiko; Endo, Akira; Zankl, Maria; Petoussi-Henss, Nina; Niita, Koji

2009-04-07

The fluence to organ-dose and effective-dose conversion coefficients for neutrons and protons with energies up to 100 GeV was calculated using the PHITS code coupled to male and female adult reference computational phantoms, which are to be released as a common ICRP/ICRU publication. For the calculation, the radiation and tissue weighting factors, w(R) and w(T), respectively, as revised in ICRP Publication 103 were employed. The conversion coefficients for effective dose equivalents derived using the radiation quality factors of both Q(L) and Q(y) relationships were also estimated, utilizing the functions for calculating the probability densities of the absorbed dose in terms of LET (L) and lineal energy (y), respectively, implemented in PHITS. By comparing these data with the corresponding data for the effective dose, we found that the numerical compatibilities of the revised w(R) with the Q(L) and Q(y) relationships are fairly established. The calculated data of these dose conversion coefficients are indispensable for constructing the radiation protection systems based on the new recommendations given in ICRP103 for aircrews and astronauts, as well as for workers in accelerators and nuclear facilities.

Impedance computed tomography using an adaptive smoothing coefficient algorithm.

PubMed

Suzuki, A; Uchiyama, A

2001-01-01

In impedance computed tomography, a fixed coefficient regularization algorithm has been frequently used to improve the ill-conditioning problem of the Newton-Raphson algorithm. However, a lot of experimental data and a long period of computation time are needed to determine a good smoothing coefficient because a good smoothing coefficient has to be manually chosen from a number of coefficients and is a constant for each iteration calculation. Thus, sometimes the fixed coefficient regularization algorithm distorts the information or fails to obtain any effect. In this paper, a new adaptive smoothing coefficient algorithm is proposed. This algorithm automatically calculates the smoothing coefficient from the eigenvalue of the ill-conditioned matrix. Therefore, the effective images can be obtained within a short computation time. Also the smoothing coefficient is automatically adjusted by the information related to the real resistivity distribution and the data collection method. In our impedance system, we have reconstructed the resistivity distributions of two phantoms using this algorithm. As a result, this algorithm only needs one-fifth the computation time compared to the fixed coefficient regularization algorithm. When compared to the fixed coefficient regularization algorithm, it shows that the image is obtained more rapidly and applicable in real-time monitoring of the blood vessel.

Dielectronic and Trielectronic Recombination Rate Coefficients of Be-like Ar14+

NASA Astrophysics Data System (ADS)

Huang, Z. K.; Wen, W. Q.; Xu, X.; Mahmood, S.; Wang, S. X.; Wang, H. B.; Dou, L. J.; Khan, N.; Badnell, N. R.; Preval, S. P.; Schippers, S.; Xu, T. H.; Yang, Y.; Yao, K.; Xu, W. Q.; Chuai, X. Y.; Zhu, X. L.; Zhao, D. M.; Mao, L. J.; Ma, X. M.; Li, J.; Mao, R. S.; Yuan, Y. J.; Wu, B.; Sheng, L. N.; Yang, J. C.; Xu, H. S.; Zhu, L. F.; Ma, X.

2018-03-01

Electron–ion recombination of Be-like 40Ar14+ has been measured by employing the electron–ion merged-beams method at the cooler storage ring CSRm. The measured absolute recombination rate coefficients for collision energies from 0 to 60 eV are presented, covering all dielectronic recombination (DR) resonances associated with 2s 2 → 2s2p core transitions. In addition, strong trielectronic recombination (TR) resonances associated with 2s 2 → 2p 2 core transitions were observed. Both DR and TR processes lead to series of peaks in the measured recombination spectrum, which have been identified by the Rydberg formula. Theoretical calculations of recombination rate coefficients were performed using the state-of-the-art multi-configuration Breit–Pauli atomic structure code AUTOSTRUCTURE to compare with the experimental results. The plasma rate coefficients for DR+TR of Ar14+ were deduced from the measured electron–ion recombination rate coefficients in the temperature range from 103 to 107 K, and compared with calculated data from the literature. The experimentally derived plasma rate coefficients are 60% larger and 30% lower than the previously recommended atomic data for the temperature ranges of photoionized plasmas and collisionally ionized plasmas, respectively. However, good agreement was found between experimental results and the calculations by Gu and Colgan et al. The plasma rate coefficients deduced from experiment and calculated by the current AUTOSTRUCTURE code show agreement that is better than 30% from 104 to 107 K. The present results constitute a set of benchmark data for use in astrophysical modeling.

On the emission coefficient of uranium plasmas.

NASA Technical Reports Server (NTRS)

Schneider, R. T.; Campbell, H. D.; Mack, J. M.

1973-01-01

The emission coefficient for uranium plasmas (temperature: 8000 K) was measured for the wavelength range from 1200 to 6000 A. The results were compared to theoretical calculations and other measurements. Reasonable agreement between theoretical predictions and our measurements was found in the region from 1200 to 2000 A. Although it was difficult to make absolute comparisons among the different reported measurements, considerable disagreement was found for the higher wavelength region. A short discussion regarding the overall comparisons is given, and final suggestions are made as to the most appropriate emission coefficient values to be used in future design calculations. The absorption coefficient for the same wavelength interval is also reported.

Effects Of Suspension-Line Damping On LADT #3 And Supersonic BLDT Parachute Inflation Dynamics

NASA Technical Reports Server (NTRS)

Poole, Lamont R.

1972-01-01

A two-body computerized mathematical model is used to calculate planar dynamics of the LADT #3 and supersonic BLDT parachute inflations. Results indicate that the calculated loads and motions of the LADT #3 inflation are not affected appreciably by variation in the suspension-line damping coefficient. However, variation of the coefficient results in significant changes in the calculated loads and strain rates of the supersonic BLDT inflation.

Einstein coefficients for rotational lines of the (0,0) band of the NO A2sigma(+)-X2Pi system

NASA Technical Reports Server (NTRS)

Reisel, John R.; Carter, Campbell D.; Laurendeau, Normand M.

1992-01-01

A summary of the spectroscopic equations necessary for prediction of the molecular transition energies and the Einstein A and B coefficients for rovibronic lines of the gamma(0,0) band of nitric oxide (NO) is presented. The calculated molecular transition energies are all within 0.57/cm of published experimental values; in addition, over 95 percent of the calculated energies give agreement with measured results within 0.25/cm. Einstein coefficients are calculated from the band A00 value and the known Hoenl-London factors and are tabulated for individual rovibronic transitions in the NO A2sigma(+)-X2Pi(0,0) band.

Calculation of the Ionization Coefficient in the Townsend Discharge in the Mixture of Argon and Mercury Vapors with Temperature-Dependent Composition

NASA Astrophysics Data System (ADS)

Bondarenko, G. G.; Dubinina, M. S.; Fisher, M. R.; Kristya, V. I.

2018-04-01

For a hybrid model of the low-current discharge considering, along with direct ionization of the mixture components by electrons, the Penning ionization of mercury atoms by metastable argon atoms, the ionization coefficient in the argon-mercury mixture used in illuminating lamps is calculated. The analytical approximation formula describing the dependence of the ionization coefficient of the mixture on the reduced electric field strength and temperature is obtained for sufficiently wide ranges of their variations, and its accuracy is estimated. It is demonstrated that the discharge ignition voltage calculated using this formula is in agreement with the results of simulation and the available experimental data.

Calculation of activities of ions in molten salts with potential application to the pyroprocessing of nuclear waste.

PubMed

Salanne, Mathieu; Simon, Christian; Turq, Pierre; Madden, Paul A

2008-01-31

The ability to separate fission products by electrodeposition from molten salts depends, in part, on differences between the interactions of the different fission product cations with the ions present in the molten salt "solvent". These differences may be expressed as ratios of activity coefficients, which depend on the identity of the solvent and other factors. Here, we demonstrate the ability to calculate these activity coefficient ratios using molecular dynamics simulations with sufficient precision to guide the choice of suitable solvent systems in practical applications. We use polarizable ion interaction potentials which have previously been shown to give excellent agreement with structural, transport, and spectroscopic information of the molten salts, and the activity coefficients calculated in this work agree well with experimental data. The activity coefficients are shown to vary systematically with cation size for a set of trivalent cations.

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

DOE PAGES

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.; ...

2016-02-01

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

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

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

OLIFE: Tight Binding Code for Transmission Coefficient Calculation

NASA Astrophysics Data System (ADS)

Mijbil, Zainelabideen Yousif

2018-05-01

A new and human friendly transport calculation code has been developed. It requires a simple tight binding Hamiltonian as the only input file and uses a convenient graphical user interface to control calculations. The effect of magnetic field on junction has also been included. Furthermore the transmission coefficient can be calculated between any two points on the scatterer which ensures high flexibility to check the system. Therefore Olife can highly be recommended as an essential tool for pretesting studying and teaching electron transport in molecular devices that saves a lot of time and effort.

75 FR 44941 - Sunshine Act; Notice of Public Meeting Accessibility Roundtable Discussion

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-30

... with relevant information and implementable suggestions that the Commission can use as it attempts to... meeting and hearing will be open to the public. PERSON TO CONTACT FOR INFORMATION: Matthew Masterson...

Understanding Magnetic Anomalies and Their Significance.

ERIC Educational Resources Information Center

Shea, James H.

1988-01-01

Describes a laboratory exercise testing the Vine-Matthews-Morley hypothesis of plate tectonics. Includes 14 questions with explanations using graphs and charts. Provides a historical account of the current plate tectonic and magnetic anomaly theory. (MVL)

Genetics Home Reference: atopic dermatitis

MedlinePlus

... JK, Weinreich MA, Hauk PJ, Reynolds PR, Lyons JJ, Nelson CG, Ruffo E, Dorjbal B, Glauzy S, Yamakawa ... J, Niemela J, Zhang Y, Rosenzweig SD, McElwee JJ, DiMaggio T, Matthews HF, Jones N, Stone KD, ...

Computational prediction of over-annotated protein-coding genes in the genome of Agrobacterium tumefaciens strain C58

NASA Astrophysics Data System (ADS)

Yu, Jia-Feng; Sui, Tian-Xiang; Wang, Hong-Mei; Wang, Chun-Ling; Jing, Li; Wang, Ji-Hua

2015-12-01

Agrobacterium tumefaciens strain C58 is a type of pathogen that can cause tumors in some dicotyledonous plants. Ever since the genome of A. tumefaciens strain C58 was sequenced, the quality of annotation of its protein-coding genes has been queried continually, because the annotation varies greatly among different databases. In this paper, the questionable hypothetical genes were re-predicted by integrating the TN curve and Z curve methods. As a result, 30 genes originally annotated as “hypothetical” were discriminated as being non-coding sequences. By testing the re-prediction program 10 times on data sets composed of the function-known genes, the mean accuracy of 99.99% and mean Matthews correlation coefficient value of 0.9999 were obtained. Further sequence analysis and COG analysis showed that the re-annotation results were very reliable. This work can provide an efficient tool and data resources for future studies of A. tumefaciens strain C58. Project supported by the National Natural Science Foundation of China (Grant Nos. 61302186 and 61271378) and the Funding from the State Key Laboratory of Bioelectronics of Southeast University.

Expression, purification, crystallization and preliminary X-ray crystallographic analysis of a novel plant-type ferredoxin/thioredoxin reductase-like protein from Methanosarcina acetivorans

PubMed Central

Kumar, Adepu K.; Yennawar, Neela H.; Yennawar, Hemant P.; Ferry, James G.

2011-01-01

The genome of Methanosarcina acetivorans contains a gene (ma1659) that is predicted to encode an uncharacterized chimeric protein containing a plant-type ferredoxin/thioredoxin reductase-like catalytic domain in the N-terminal region and a bacterial-like rubredoxin domain in the C-terminal region. To understand the structural and functional properties of the protein, the ma1659 gene was cloned and overexpressed in Escherichia coli. Crystals of the MA1659 protein were grown by the sitting-drop method using 2 M ammonium sulfate, 0.1 M HEPES buffer pH 7.5 and 0.1 M urea. Diffraction data were collected to 2.8 Å resolution using the remote data-collection feature of the Advanced Light Source, Lawrence Berkeley National Laboratory. The crystal belonged to the primitive cubic space group P23 or P213, with unit-cell parameters a = b = c = 92.72 Å. Assuming the presence of one molecule in the asymmetric unit gave a Matthews coefficient (V M) of 3.55 Å3 Da−1, corresponding to a solvent content of 65%. PMID:21795791

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

Zhou, Dongwen; Sun, Jianping; Zhao, Wei

The CRD domain of GRP from H. sapiens has been expressed, purified and crystallized and X-ray diffraction data have been collected to a resolution of 2.0 Å. Galectins are a family of animal lectins which share similar carbohydrate-recognition domains (CRDs) and an affinity for β-galactosides. A novel human galectin-related protein named GRP (galectin-related protein; previously known as HSPC159) comprises only one conserved CRD with 38 additional N-terminal residues. The C-terminal fragment of human GRP (GRP-C; residues 38–172) containing the CRD has been expressed and purified. The protein was crystallized using the hanging-drop vapour-diffusion method from a solution containing 2% PEGmore » 400 and 2M ammonium sulfate in 100 mM Tris–HCl buffer pH 7.5. Diffraction data were collected to a resolution limit of 2.0 Å at beamline 3W1A of Beijing Synchrotron Radiation Facility at 100 K. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 123.07, b = 96.67, c = 61.56 Å, β = 118.72°. The estimated Matthews coefficient was 2.6 Å{sup 3} Da{sup −1}, corresponding to 51.8% solvent content.« less

e-Bitter: Bitterant Prediction by the Consensus Voting From the Machine-Learning Methods

PubMed Central

Zheng, Suqing; Jiang, Mengying; Zhao, Chengwei; Zhu, Rui; Hu, Zhicheng; Xu, Yong; Lin, Fu

2018-01-01

In-silico bitterant prediction received the considerable attention due to the expensive and laborious experimental-screening of the bitterant. In this work, we collect the fully experimental dataset containing 707 bitterants and 592 non-bitterants, which is distinct from the fully or partially hypothetical non-bitterant dataset used in the previous works. Based on this experimental dataset, we harness the consensus votes from the multiple machine-learning methods (e.g., deep learning etc.) combined with the molecular fingerprint to build the bitter/bitterless classification models with five-fold cross-validation, which are further inspected by the Y-randomization test and applicability domain analysis. One of the best consensus models affords the accuracy, precision, specificity, sensitivity, F1-score, and Matthews correlation coefficient (MCC) of 0.929, 0.918, 0.898, 0.954, 0.936, and 0.856 respectively on our test set. For the automatic prediction of bitterant, a graphic program “e-Bitter” is developed for the convenience of users via the simple mouse click. To our best knowledge, it is for the first time to adopt the consensus model for the bitterant prediction and develop the first free stand-alone software for the experimental food scientist. PMID:29651416

Optimization of a chemical identification algorithm

NASA Astrophysics Data System (ADS)

Chyba, Thomas H.; Fisk, Brian; Gunning, Christin; Farley, Kevin; Polizzi, Amber; Baughman, David; Simpson, Steven; Slamani, Mohamed-Adel; Almassy, Robert; Da Re, Ryan; Li, Eunice; MacDonald, Steve; Slamani, Ahmed; Mitchell, Scott A.; Pendell-Jones, Jay; Reed, Timothy L.; Emge, Darren

2010-04-01

A procedure to evaluate and optimize the performance of a chemical identification algorithm is presented. The Joint Contaminated Surface Detector (JCSD) employs Raman spectroscopy to detect and identify surface chemical contamination. JCSD measurements of chemical warfare agents, simulants, toxic industrial chemicals, interferents and bare surface backgrounds were made in the laboratory and under realistic field conditions. A test data suite, developed from these measurements, is used to benchmark algorithm performance throughout the improvement process. In any one measurement, one of many possible targets can be present along with interferents and surfaces. The detection results are expressed as a 2-category classification problem so that Receiver Operating Characteristic (ROC) techniques can be applied. The limitations of applying this framework to chemical detection problems are discussed along with means to mitigate them. Algorithmic performance is optimized globally using robust Design of Experiments and Taguchi techniques. These methods require figures of merit to trade off between false alarms and detection probability. Several figures of merit, including the Matthews Correlation Coefficient and the Taguchi Signal-to-Noise Ratio are compared. Following the optimization of global parameters which govern the algorithm behavior across all target chemicals, ROC techniques are employed to optimize chemical-specific parameters to further improve performance.

Identification of metal ion binding sites based on amino acid sequences

PubMed Central

Cao, Xiaoyong; Zhang, Xiaojin; Gao, Sujuan; Ding, Changjiang; Feng, Yonge; Bao, Weihua

2017-01-01

The identification of metal ion binding sites is important for protein function annotation and the design of new drug molecules. This study presents an effective method of analyzing and identifying the binding residues of metal ions based solely on sequence information. Ten metal ions were extracted from the BioLip database: Zn2+, Cu2+, Fe2+, Fe3+, Ca2+, Mg2+, Mn2+, Na+, K+ and Co2+. The analysis showed that Zn2+, Cu2+, Fe2+, Fe3+, and Co2+ were sensitive to the conservation of amino acids at binding sites, and promising results can be achieved using the Position Weight Scoring Matrix algorithm, with an accuracy of over 79.9% and a Matthews correlation coefficient of over 0.6. The binding sites of other metals can also be accurately identified using the Support Vector Machine algorithm with multifeature parameters as input. In addition, we found that Ca2+ was insensitive to hydrophobicity and hydrophilicity information and Mn2+ was insensitive to polarization charge information. An online server was constructed based on the framework of the proposed method and is freely available at http://60.31.198.140:8081/metal/HomePage/HomePage.html. PMID:28854211

Insect-cell expression, crystallization and X-ray data collection of the bradyzoite-specific antigen BSR4 from Toxoplasma gondii

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

Grujic, Ognjen; Grigg, Michael E.; Boulanger, Martin J., E-mail: mboulang@uvic.ca

2008-05-01

Preliminary X-ray diffraction studies of the bradyzoite-specific surface antigen BSR4 from T. gondii are described. Toxoplasma gondii is an important global pathogen that infects nearly one third of the world’s adult population. A family of developmentally expressed structurally related surface-glycoprotein adhesins (SRSs) mediate attachment to and are utilized for entry into host cells. The latent bradyzoite form of T. gondii persists for the life of the host and expresses a distinct family of SRS proteins, of which the bradyzoite-specific antigen BSR4 is a prototypical member. Structural studies of BSR4 were initiated by first recombinantly expressing BSR4 in insect cells, whichmore » was followed by crystallization and preliminary X-ray data collection to 1.95 Å resolution. Data processing showed that BSR4 crystallized with one molecule in the asymmetric unit of the P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2 space group, with a solvent content of 60% and a corresponding Matthews coefficient of 2.98 Å{sup 3} Da{sup −1}.« less

Identification of metal ion binding sites based on amino acid sequences.

PubMed

Cao, Xiaoyong; Hu, Xiuzhen; Zhang, Xiaojin; Gao, Sujuan; Ding, Changjiang; Feng, Yonge; Bao, Weihua

2017-01-01

The identification of metal ion binding sites is important for protein function annotation and the design of new drug molecules. This study presents an effective method of analyzing and identifying the binding residues of metal ions based solely on sequence information. Ten metal ions were extracted from the BioLip database: Zn2+, Cu2+, Fe2+, Fe3+, Ca2+, Mg2+, Mn2+, Na+, K+ and Co2+. The analysis showed that Zn2+, Cu2+, Fe2+, Fe3+, and Co2+ were sensitive to the conservation of amino acids at binding sites, and promising results can be achieved using the Position Weight Scoring Matrix algorithm, with an accuracy of over 79.9% and a Matthews correlation coefficient of over 0.6. The binding sites of other metals can also be accurately identified using the Support Vector Machine algorithm with multifeature parameters as input. In addition, we found that Ca2+ was insensitive to hydrophobicity and hydrophilicity information and Mn2+ was insensitive to polarization charge information. An online server was constructed based on the framework of the proposed method and is freely available at http://60.31.198.140:8081/metal/HomePage/HomePage.html.

Purification, crystallization and X-ray diffraction analysis of a novel ring-cleaving enzyme (BoxC{sub C}) from Burkholderia xenovorans LB400

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

Bains, Jasleen; Boulanger, Martin J., E-mail: mboulang@uvic.ca

2008-05-01

Preliminary X-ray diffraction studies of a novel ring-cleaving enzyme from B. xenovorans LB400 encoded by the benzoate-oxidation (box) pathway. The assimilation of aromatic compounds by microbial species requires specialized enzymes to cleave the thermodynamically stable ring. In the recently discovered benzoate-oxidation (box) pathway in Burkholderia xenovorans LB400, this is accomplished by a novel dihydrodiol lyase (BoxC{sub C}). Sequence analysis suggests that BoxC{sub C} is part of the crotonase superfamily but includes an additional uncharacterized region of approximately 115 residues that is predicted to mediate ring cleavage. Processing of X-ray diffraction data to 1.5 Å resolution revealed that BoxC{sub C} crystallizedmore » with two molecules in the asymmetric unit of the P2{sub 1}2{sub 1}2{sub 1} space group, with a solvent content of 47% and a Matthews coefficient of 2.32 Å{sup 3} Da{sup −1}. Selenomethionine BoxC{sub C} has been purified and crystals are currently being refined for anomalous dispersion studies.« less

Automatic detection of atrial fibrillation in cardiac vibration signals.

PubMed

Brueser, C; Diesel, J; Zink, M D H; Winter, S; Schauerte, P; Leonhardt, S

2013-01-01

We present a study on the feasibility of the automatic detection of atrial fibrillation (AF) from cardiac vibration signals (ballistocardiograms/BCGs) recorded by unobtrusive bedmounted sensors. The proposed system is intended as a screening and monitoring tool in home-healthcare applications and not as a replacement for ECG-based methods used in clinical environments. Based on BCG data recorded in a study with 10 AF patients, we evaluate and rank seven popular machine learning algorithms (naive Bayes, linear and quadratic discriminant analysis, support vector machines, random forests as well as bagged and boosted trees) for their performance in separating 30 s long BCG epochs into one of three classes: sinus rhythm, atrial fibrillation, and artifact. For each algorithm, feature subsets of a set of statistical time-frequency-domain and time-domain features were selected based on the mutual information between features and class labels as well as first- and second-order interactions among features. The classifiers were evaluated on a set of 856 epochs by means of 10-fold cross-validation. The best algorithm (random forests) achieved a Matthews correlation coefficient, mean sensitivity, and mean specificity of 0.921, 0.938, and 0.982, respectively.

e-Bitter: Bitterant Prediction by the Consensus Voting From the Machine-learning Methods

NASA Astrophysics Data System (ADS)

Zheng, Suqing; Jiang, Mengying; Zhao, Chengwei; Zhu, Rui; Hu, Zhicheng; Xu, Yong; Lin, Fu

2018-03-01

In-silico bitterant prediction received the considerable attention due to the expensive and laborious experimental-screening of the bitterant. In this work, we collect the fully experimental dataset containing 707 bitterants and 592 non-bitterants, which is distinct from the fully or partially hypothetical non-bitterant dataset used in the previous works. Based on this experimental dataset, we harness the consensus votes from the multiple machine-learning methods (e.g., deep learning etc.) combined with the molecular fingerprint to build the bitter/bitterless classification models with five-fold cross-validation, which are further inspected by the Y-randomization test and applicability domain analysis. One of the best consensus models affords the accuracy, precision, specificity, sensitivity, F1-score, and Matthews correlation coefficient (MCC) of 0.929, 0.918, 0.898, 0.954, 0.936, and 0.856 respectively on our test set. For the automatic prediction of bitterant, a graphic program “e-Bitter” is developed for the convenience of users via the simple mouse click. To our best knowledge, it is for the first time to adopt the consensus model for the bitterant prediction and develop the first free stand-alone software for the experimental food scientist.

Cloning, purification, crystallization and preliminary structural studies of penicillin V acylase from Bacillus subtilis

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

Rathinaswamy, Priya; Pundle, Archana V.; Prabhune, Asmita A.

An unannotated protein reported from B. subtilis has been expressed in E. coli and identified as possessing penicillin V acylase activity. The crystallization and preliminary crystallographic analysis of this penicillin V acylase is presented. Penicillin acylase proteins are amidohydrolase enzymes that cleave penicillins at the amide bond connecting the side chain to their β-lactam nucleus. An unannotated protein from Bacillus subtilis has been expressed in Escherichia coli, purified and confirmed to possess penicillin V acylase activity. The protein was crystallized using the hanging-drop vapour-diffusion method from a solution containing 4 M sodium formate in 100 mM Tris–HCl buffer pH 8.2.more » Diffraction data were collected under cryogenic conditions to a spacing of 2.5 Å. The crystals belonged to the orthorhombic space group C222{sub 1}, with unit-cell parameters a = 111.0, b = 308.0, c = 56.0 Å. The estimated Matthews coefficient was 3.23 Å{sup 3} Da{sup −1}, corresponding to 62% solvent content. The structure has been solved using molecular-replacement methods with B. sphaericus penicillin V acylase (PDB code 2pva) as the search model.« less

Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase of Pseudomonas aeruginosa

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

Hughes, Ronny C.; McFeeters, Hana; Coates, Leighton

The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c =more » 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.« less

Predicting lysine glycation sites using bi-profile bayes feature extraction.

PubMed

Ju, Zhe; Sun, Juhe; Li, Yanjie; Wang, Li

2017-12-01

Glycation is a nonenzymatic post-translational modification which has been found to be involved in various biological processes and closely associated with many metabolic diseases. The accurate identification of glycation sites is important to understand the underlying molecular mechanisms of glycation. As the traditional experimental methods are often labor-intensive and time-consuming, it is desired to develop computational methods to predict glycation sites. In this study, a novel predictor named BPB_GlySite is proposed to predict lysine glycation sites by using bi-profile bayes feature extraction and support vector machine algorithm. As illustrated by 10-fold cross-validation, BPB_GlySite achieves a satisfactory performance with a Sensitivity of 63.68%, a Specificity of 72.60%, an Accuracy of 69.63% and a Matthew's correlation coefficient of 0.3499. Experimental results also indicate that BPB_GlySite significantly outperforms three existing glycation sites predictors: NetGlycate, PreGly and Gly-PseAAC. Therefore, BPB_GlySite can be a useful bioinformatics tool for the prediction of glycation sites. A user-friendly web-server for BPB_GlySite is established at 123.206.31.171/BPB_GlySite/. Copyright © 2017 Elsevier Ltd. All rights reserved.

Identification of protein-interacting nucleotides in a RNA sequence using composition profile of tri-nucleotides.

PubMed

Panwar, Bharat; Raghava, Gajendra P S

2015-04-01

The RNA-protein interactions play a diverse role in the cells, thus identification of RNA-protein interface is essential for the biologist to understand their function. In the past, several methods have been developed for predicting RNA interacting residues in proteins, but limited efforts have been made for the identification of protein-interacting nucleotides in RNAs. In order to discriminate protein-interacting and non-interacting nucleotides, we used various classifiers (NaiveBayes, NaiveBayesMultinomial, BayesNet, ComplementNaiveBayes, MultilayerPerceptron, J48, SMO, RandomForest, SMO and SVM(light)) for prediction model development using various features and achieved highest 83.92% sensitivity, 84.82 specificity, 84.62% accuracy and 0.62 Matthew's correlation coefficient by SVM(light) based models. We observed that certain tri-nucleotides like ACA, ACC, AGA, CAC, CCA, GAG, UGA, and UUU preferred in protein-interaction. All the models have been developed using a non-redundant dataset and are evaluated using five-fold cross validation technique. A web-server called RNApin has been developed for the scientific community (http://crdd.osdd.net/raghava/rnapin/). Copyright © 2015 Elsevier Inc. All rights reserved.

Predicting DNA binding proteins using support vector machine with hybrid fractal features.

PubMed

Niu, Xiao-Hui; Hu, Xue-Hai; Shi, Feng; Xia, Jing-Bo

2014-02-21

DNA-binding proteins play a vitally important role in many biological processes. Prediction of DNA-binding proteins from amino acid sequence is a significant but not fairly resolved scientific problem. Chaos game representation (CGR) investigates the patterns hidden in protein sequences, and visually reveals previously unknown structure. Fractal dimensions (FD) are good tools to measure sizes of complex, highly irregular geometric objects. In order to extract the intrinsic correlation with DNA-binding property from protein sequences, CGR algorithm, fractal dimension and amino acid composition are applied to formulate the numerical features of protein samples in this paper. Seven groups of features are extracted, which can be computed directly from the primary sequence, and each group is evaluated by the 10-fold cross-validation test and Jackknife test. Comparing the results of numerical experiments, the group of amino acid composition and fractal dimension (21-dimension vector) gets the best result, the average accuracy is 81.82% and average Matthew's correlation coefficient (MCC) is 0.6017. This resulting predictor is also compared with existing method DNA-Prot and shows better performances. © 2013 The Authors. Published by Elsevier Ltd All rights reserved.

IRESPred: Web Server for Prediction of Cellular and Viral Internal Ribosome Entry Site (IRES)

PubMed Central

Kolekar, Pandurang; Pataskar, Abhijeet; Kulkarni-Kale, Urmila; Pal, Jayanta; Kulkarni, Abhijeet

2016-01-01

Cellular mRNAs are predominantly translated in a cap-dependent manner. However, some viral and a subset of cellular mRNAs initiate their translation in a cap-independent manner. This requires presence of a structured RNA element, known as, Internal Ribosome Entry Site (IRES) in their 5′ untranslated regions (UTRs). Experimental demonstration of IRES in UTR remains a challenging task. Computational prediction of IRES merely based on sequence and structure conservation is also difficult, particularly for cellular IRES. A web server, IRESPred is developed for prediction of both viral and cellular IRES using Support Vector Machine (SVM). The predictive model was built using 35 features that are based on sequence and structural properties of UTRs and the probabilities of interactions between UTR and small subunit ribosomal proteins (SSRPs). The model was found to have 75.51% accuracy, 75.75% sensitivity, 75.25% specificity, 75.75% precision and Matthews Correlation Coefficient (MCC) of 0.51 in blind testing. IRESPred was found to perform better than the only available viral IRES prediction server, VIPS. The IRESPred server is freely available at http://bioinfo.net.in/IRESPred/. PMID:27264539

Use of Subsonic Kernel Function in an Influence-Coefficient Method of Aeroelastic Analysis and some Comparisons with Experiment

NASA Technical Reports Server (NTRS)

Sewall, John L.; Herr, Robert W.; Watkins, Charles E.

1960-01-01

This paper illustrates the development and application of an influence-coefficient method of analysis for calculating the response of a flexible wing in an airstream to an oscillating disturbing force and for treating such aeroelastic instabilities as flutter and divergence. Aerodynamic coefficients are derived on the basis of lifting - surface theory for subsonic compressible flow by use of the method presented in NASA Technical Report R-48. Application of the analysis is made to a uniform cantilever wing- tip tank configuration for which responses to a sinusoidal disturbing force and flutter speeds were measured over a range of subsonic Mach numbers and densities. Calculated responses and flutter speeds based on flexibility influence coefficients measured at nine stations are in good agreement with experiment, provided the aerodynamic load is distributed over the wing so that local centers of pressure very nearly coincide with these nine influence stations. The use of experimental values of bending and torsional structural damping coefficients in the analysis generally improved the agreement between calculated and experimental responses. Some calculations were made to study the effects on density on responses near the flutter conditions, and linear response trends were obtained over a wide range of densities.

Capture and dissociation in the complex-forming CH + H2 → CH2 + H, CH + H2 reactions.

PubMed

González, Miguel; Saracibar, Amaia; Garcia, Ernesto

2011-02-28

The rate coefficients for the capture process CH + H(2)→ CH(3) and the reactions CH + H(2)→ CH(2) + H (abstraction), CH + H(2) (exchange) have been calculated in the 200-800 K temperature range, using the quasiclassical trajectory (QCT) method and the most recent global potential energy surface. The reactions, which are of interest in combustion and in astrochemistry, proceed via the formation of long-lived CH(3) collision complexes, and the three H atoms become equivalent. QCT rate coefficients for capture are in quite good agreement with experiments. However, an important zero point energy (ZPE) leakage problem occurs in the QCT calculations for the abstraction, exchange and inelastic exit channels. To account for this issue, a pragmatic but accurate approach has been applied, leading to a good agreement with experimental abstraction rate coefficients. Exchange rate coefficients have also been calculated using this approach. Finally, calculations employing QCT capture/phase space theory (PST) models have been carried out, leading to similar values for the abstraction rate coefficients as the QCT and previous quantum mechanical capture/PST methods. This suggests that QCT capture/PST models are a good alternative to the QCT method for this and similar systems.

Comparison of aerodynamic coefficients obtained from theoretical calculations wind tunnel tests and flight tests data reduction for the alpha jet aircraft

NASA Technical Reports Server (NTRS)

Guiot, R.; Wunnenberg, H.

1980-01-01

The methods by which aerodynamic coefficients are determined and discussed. These include: calculations, wind tunnel experiments and experiments in flight for various prototypes of the Alpha Jet. A comparison of obtained results shows good correlation between expectations and in-flight test results.

Quantum close coupling calculation of transport and relaxation properties for Hg-H2 system

NASA Astrophysics Data System (ADS)

Nemati-Kande, Ebrahim; Maghari, Ali

2016-11-01

Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H2 molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005-25,000 cm-1. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50-2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H2 potential energy surface used in this work can reliably predict diffusion coefficient data.

Dose estimation for astronauts using dose conversion coefficients calculated with the PHITS code and the ICRP/ICRU adult reference computational phantoms.

PubMed

Sato, Tatsuhiko; Endo, Akira; Sihver, Lembit; Niita, Koji

2011-03-01

Absorbed-dose and dose-equivalent rates for astronauts were estimated by multiplying fluence-to-dose conversion coefficients in the units of Gy.cm(2) and Sv.cm(2), respectively, and cosmic-ray fluxes around spacecrafts in the unit of cm(-2) s(-1). The dose conversion coefficients employed in the calculation were evaluated using the general-purpose particle and heavy ion transport code system PHITS coupled to the male and female adult reference computational phantoms, which were released as a common ICRP/ICRU publication. The cosmic-ray fluxes inside and near to spacecrafts were also calculated by PHITS, using simplified geometries. The accuracy of the obtained absorbed-dose and dose-equivalent rates was verified by various experimental data measured both inside and outside spacecrafts. The calculations quantitatively show that the effective doses for astronauts are significantly greater than their corresponding effective dose equivalents, because of the numerical incompatibility between the radiation quality factors and the radiation weighting factors. These results demonstrate the usefulness of dose conversion coefficients in space dosimetry. © Springer-Verlag 2010

Measurement of the mass energy-absorption coefficient of air for x-rays in the range from 3 to 60 keV.

PubMed

Buhr, H; Büermann, L; Gerlach, M; Krumrey, M; Rabus, H

2012-12-21

For the first time the absolute photon mass energy-absorption coefficient of air in the energy range of 10 to 60 keV has been measured with relative standard uncertainties below 1%, considerably smaller than those of up to 2% assumed for calculated data. For monochromatized synchrotron radiation from the electron storage ring BESSY II both the radiant power and the fraction of power deposited in dry air were measured using a cryogenic electrical substitution radiometer and a free air ionization chamber, respectively. The measured absorption coefficients were compared with state-of-the art calculations and showed an average deviation of 2% from calculations by Seltzer. However, they agree within 1% with data calculated earlier by Hubbell. In the course of this work, an improvement of the data analysis of a previous experimental determination of the mass energy-absorption coefficient of air in the range of 3 to 10 keV was found to be possible and corrected values of this preceding study are given.

Impact of the new nuclear decay data of ICRP publication 107 on inhalation dose coefficients for workers

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

Manabe, K.; Endo, Akira; Eckerman, Keith F

2010-03-01

The impact a revision of nuclear decay data had on dose coefficients was studied using data newly published in ICRP Publication 107 (ICRP 107) and existing data from ICRP Publication 38 (ICRP 38). Committed effective dose coefficients for occupational inhalation of radionuclides were calculated using two sets of decay data with the dose and risk calculation software DCAL for 90 elements, 774 nuclides and 1572 cases. The dose coefficients based on ICRP 107 increased by over 10 % compared with those based on ICRP 38 in 98 cases, and decreased by over 10 % in 54 cases. It was foundmore » that the differences in dose coefficients mainly originated from changes in the radiation energy emitted per nuclear transformation. In addition, revisions of the half-lives, radiation types and decay modes also resulted in changes in the dose coefficients.« less

Data on inelastic processes in low-energy potassium-hydrogen and rubidium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Yakovleva, S. A.; Barklem, P. S.; Belyaev, A. K.

2018-01-01

Two sets of rate coefficients for low-energy inelastic potassium-hydrogen and rubidium-hydrogen collisions were computed for each collisional system based on two model electronic structure calculations, performed by the quantum asymptotic semi-empirical and the quantum asymptotic linear combinations of atomic orbitals (LCAO) approaches, followed by quantum multichannel calculations for the non-adiabatic nuclear dynamics. The rate coefficients for the charge transfer (mutual neutralization, ion-pair formation), excitation and de-excitation processes are calculated for all transitions between the five lowest lying covalent states and the ionic states for each collisional system for the temperature range 1000-10 000 K. The processes involving higher lying states have extremely low rate coefficients and, hence, are neglected. The two model calculations both single out the same partial processes as having large and moderate rate coefficients. The largest rate coefficients correspond to the mutual neutralization processes into the K(5s 2S) and Rb(4d 2D) final states and at temperature 6000 K have values exceeding 3 × 10-8 cm3 s-1 and 4 × 10-8 cm3 s-1, respectively. It is shown that both the semi-empirical and the LCAO approaches perform equally well on average and that both sets of atomic data have roughly the same accuracy. The processes with large and moderate rate coefficients are likely to be important for non-LTE modelling in atmospheres of F, G and K-stars, especially metal-poor stars.

Polarizability calculations on water, hydrogen, oxygen, and carbon dioxide

NASA Technical Reports Server (NTRS)

Nir, S.; Adams, S.; Rein, R.

1973-01-01

A semiclassical model of damped oscillators is used as a basis for the calculation of the dispersion of the refractive index, polarizability, and dielectric permeability in water, hydrogen, and oxygen in liquid and gaseous states, and in gaseous carbon dioxide. The absorption coefficient and the imaginary part of the refractive index are also calculated at corresponding wavelengths. A good agreement is obtained between the observed and calculated values of refractive indices, and between those of absorption coefficients in the region of absorption bands. The calculated values of oscillator strengths and damping factors are also discussed. The value of the polarizability of liquid water was about 2.8 times that of previous calculations.

Boron diffusion in bcc-Fe studied by first-principles calculations

NASA Astrophysics Data System (ADS)

Xianglong, Li; Ping, Wu; Ruijie, Yang; Dan, Yan; Sen, Chen; Shiping, Zhang; Ning, Chen

2016-03-01

The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D0 = 1.05 × 10-7 exp (-0.75 eV/kT) m2 · s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 = 1.22 × 10-6 f1 exp (-2.27 eV/kT) m2 · s-1 and D2 ≈ 8.36 × 10-6 exp (-4.81 eV/kT) m2 · s-1, respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy (bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments. Project supported by the National Natural Science Foundation of China (Grant No. 51276016) and the National Basic Research Program of China (Grant No. 2012CB720406).

Estimating inelastic heavy-particle - hydrogen collision data. II. Simplified model for ionic collisions and application to barium-hydrogen ionic collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-12-01

Aims: A simplified model is derived for estimating rate coefficients for inelastic processes in low-energy collisions of heavy particles with hydrogen, in particular, the rate coefficients with high and moderate values. Such processes are important for non-local thermodynamic equilibrium modeling of cool stellar atmospheres. Methods: The derived method is based on the asymptotic approach for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: It is found that the rate coefficients are expressed via statistical probabilities and reduced rate coefficients. It is shown that the reduced rate coefficients for neutralization and ion-pair formation processes depend on single electronic bound energies of an atomic particle, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to barium-hydrogen ionic collisions. For the first time, rate coefficients are evaluated for inelastic processes in Ba+ + H and Ba2+ + H- collisions for all transitions between the states from the ground and up to and including the ionic state. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A33

Estimating inelastic heavy-particle-hydrogen collision data. I. Simplified model and application to potassium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-10-01

Aims: We derive a simplified model for estimating atomic data on inelastic processes in low-energy collisions of heavy-particles with hydrogen, in particular for the inelastic processes with high and moderate rate coefficients. It is known that these processes are important for non-LTE modeling of cool stellar atmospheres. Methods: Rate coefficients are evaluated using a derived method, which is a simplified version of a recently proposed approach based on the asymptotic method for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: The rate coefficients are found to be expressed via statistical probabilities and reduced rate coefficients. It turns out that the reduced rate coefficients for mutual neutralization and ion-pair formation processes depend on single electronic bound energies of an atom, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to potassium-hydrogen collisions. For the first time, rate coefficients are evaluated for inelastic processes in K+H and K++H- collisions for all transitions from ground states up to and including ionic states. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A147

On the methods for determining the transverse dispersion coefficient in river mixing

NASA Astrophysics Data System (ADS)

Baek, Kyong Oh; Seo, Il Won

2016-04-01

In this study, the strengths and weaknesses of existing methods for determining the dispersion coefficient in the two-dimensional river mixing model were assessed based on hydraulic and tracer data sets acquired from experiments conducted on either laboratory channels or natural rivers. From the results of this study, it can be concluded that, when the longitudinal dispersion coefficient as well as the transverse dispersion coefficients must be determined in the transient concentration situation, the two-dimensional routing procedures, 2D RP and 2D STRP, can be employed to calculate dispersion coefficients among the observation methods. For the steady concentration situation, the STRP can be applied to calculate the transverse dispersion coefficient. When the tracer data are not available, either theoretical or empirical equations by the estimation method can be used to calculate the dispersion coefficient using the geometric and hydraulic data sets. Application of the theoretical and empirical equations to the laboratory channel showed that equations by Baek and Seo [[3], 2011] predicted reasonable values while equations by Fischer [23] and Boxwall and Guymer (2003) overestimated by factors of ten to one hundred. Among existing empirical equations, those by Jeon et al. [28] and Baek and Seo [6] gave the agreeable values of the transverse dispersion coefficient for most cases of natural rivers. Further, the theoretical equation by Baek and Seo [5] has the potential to be broadly applied to both laboratory and natural channels.

Calculating the Effect of External Shading on the Solar Heat Gain Coefficient of Windows

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

Kohler, Christian; Shukla, Yash; Rawal, Rajan

Current prescriptive building codes have limited ways to account for the effect of solar shading, such as overhangs and awnings, on window solar heat gains. We propose two new indicators, the adjusted Solar Heat Gain Coefficient (aSHGC) which accounts for external shading while calculating the SHGC of a window, and a weighted SHGC (SHGCw) which provides a seasonal SHGC weighted by solar intensity. We demonstrate a method to calculate these indices using existing tools combined with additional calculations. The method is demonstrated by calculating the effect of an awning on a clear double glazing in New Delhi.

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

Mercado/Robb/Buchdahl coefficients: an update of 243 common glasses

NASA Astrophysics Data System (ADS)

Bolser, Michael

2002-12-01

The 1983 Mercado/Robb listing of Buchdahl chromatic coordinate coefficients is supplemented with glasses from the Schott and O'Hara catalogues. The coefficients were calculated by using Buchdahl's cubic model. Appropriately selected materials yield a superachromat.

Spying on volcanoes

NASA Astrophysics Data System (ADS)

Watson, Matthew

2017-07-01

Active volcanoes can be incredibly dangerous, especially to those who live nearby, but how do you get close enough to observe one in action? Matthew Watson explains how artificial drones are providing volcanologists with insights that could one day save human lives

76 FR 1495 - Qualification of Drivers; Exemption Applications; Diabetes Mellitus

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-10

.... Feldt, Christopher J. Grause, Shannon A. Griffin, Edward M. Houston, John R. MacDougall, Carlos E. Martinez, Matthew M. Rollins, Shawn G. Sherman, Mark W. Shuff, Steven M. Simpson and James H. Smith from...

78 FR 28207 - Electricity Advisory Committee

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-14

... DEPARTMENT OF ENERGY Electricity Advisory Committee AGENCY: Office of Electricity Delivery and... a meeting of the Electricity Advisory Committee (EAC). The Federal Advisory Committee Act (Pub. L..., Arlington, Virginia 22203. FOR FURTHER INFORMATION CONTACT: Matthew Rosenbaum, Office of Electricity...

75 FR 61119 - Codex Alimentarius Commission: Meeting of the Codex Committee on Food Hygiene

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-04

... Further Information About the Public Meeting Contact: Jasmine Matthews, Program Analyst, U.S. Codex Office, 1400 Independence Avenue, SW., Room 4861, Washington, DC 20250, (202) 690-1124, Jasmine[email protected

Book review: Advances in reintroduction biology of Australian and New Zealand fauna

USGS Publications Warehouse

Muths, Erin L.

2016-01-01

Review info: Advances in Reintroduction Biology of Australian and New Zealand Fauna. Doug P. Armstrong, Matthew W. Hayward, Dorian Moro, and Philip J. Seddon, editors. 2015. ISBN 978-1486303014. 320 pp.

Development of a web-based CT dose calculator: WAZA-ARI.

PubMed

Ban, N; Takahashi, F; Sato, K; Endo, A; Ono, K; Hasegawa, T; Yoshitake, T; Katsunuma, Y; Kai, M

2011-09-01

A web-based computed tomography (CT) dose calculation system (WAZA-ARI) is being developed based on the modern techniques for the radiation transport simulation and for software implementation. Dose coefficients were calculated in a voxel-type Japanese adult male phantom (JM phantom), using the Particle and Heavy Ion Transport code System. In the Monte Carlo simulation, the phantom was irradiated with a 5-mm-thick, fan-shaped photon beam rotating in a plane normal to the body axis. The dose coefficients were integrated into the system, which runs as Java servlets within Apache Tomcat. Output of WAZA-ARI for GE LightSpeed 16 was compared with the dose values calculated similarly using MIRD and ICRP Adult Male phantoms. There are some differences due to the phantom configuration, demonstrating the significance of the dose calculation with appropriate phantoms. While the dose coefficients are currently available only for limited CT scanner models and scanning options, WAZA-ARI will be a useful tool in clinical practice when development is finalised.

Calculating the permeability coefficients of mixed matrix membranes of polydimethylsiloxane and silicalite crystals to various ethanol-water solutions using molecular simulations.

EPA Science Inventory

The permeability coefficients of mixed matrix membranes of polydimethylsiloxane (PDMS) and silicalite crystal are taken as the sum of the permeability coefficients of membrane components each weighted by their associated mass fraction. The permeability coefficient of a membrane c...

An Interview with Matthew P. Greving, PhD. Interview by Vicki Glaser.

PubMed

Greving, Matthew P

2011-10-01

Matthew P. Greving is Chief Scientific Officer at Nextval Inc., a company founded in early 2010 that has developed a discovery platform called MassInsight™.. He received his PhD in Biochemistry from Arizona State University, and prior to that he spent nearly 7 years working as a software engineer. This experience in solving complex computational problems fueled his interest in developing technologies and algorithms related to acquisition and analysis of high-dimensional biochemical data. To address the existing problems associated with label-based microarray readouts, he beganwork on a technique for label-free mass spectrometry (MS) microarray readout compatible with both matrix-assisted laser/desorption ionization (MALDI) and matrix-free nanostructure initiator mass spectrometry (NIMS). This is the core of Nextval’s MassInsight technology, which utilizes picoliter noncontact deposition of high-density arrays on mass-readout substrates along with computational algorithms for high-dimensional data processingand reduction.

Methane flux from the Amazon River floodplain - Emissions during rising water

NASA Technical Reports Server (NTRS)

Bartlett, Karen B.; Crill, Patrick M.; Bonassi, Jose A.; Richey, Jeffrey E.; Harriss, Robert C.

1990-01-01

Methane flux data obtained during a period of high and falling water level in the course of the dry season of 1985 (the Amazon Boundary Layer Experiment, ABLE 2A) and a period of moderate and rising water during the wet season of 1987 (ABLE 2B) were used to characterize the influence of seasonal variations in the vegetation, water column depth, and chemistry, as well as atmospheric dynamics, on the methane flux from the Amazon River floodplain. It was found that the annual estimate of methane from wetlands is identical to the annual estimate made by Matthews and Fung (1987) (both at 111 Tg). However, it was found that peatlands between 50 and 70 N contribute 39 Tg, with the large areas of forested and nonforested bogs making up 37 Tg of this figure, while the figures of Matthews and Fung were 63 and 62 Tg, respectively.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

DOE PAGES

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-24

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations.

PubMed

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J

2018-04-28

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s -1 ) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

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

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

NASA Astrophysics Data System (ADS)

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-01

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Improved method for calculating neoclassical transport coefficients in the banana regime

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

Taguchi, M., E-mail: taguchi.masayoshi@nihon-u.ac.jp

The conventional neoclassical moment method in the banana regime is improved by increasing the accuracy of approximation to the linearized Fokker-Planck collision operator. This improved method is formulated for a multiple ion plasma in general tokamak equilibria. The explicit computation in a model magnetic field shows that the neoclassical transport coefficients can be accurately calculated in the full range of aspect ratio by the improved method. The some neoclassical transport coefficients for the intermediate aspect ratio are found to appreciably deviate from those obtained by the conventional moment method. The differences between the transport coefficients with these two methods aremore » up to about 20%.« less

Validation of DRAGON4/DONJON4 simulation methodology for a typical MNSR by calculating reactivity feedback coefficient and neutron flux

NASA Astrophysics Data System (ADS)

Al Zain, Jamal; El Hajjaji, O.; El Bardouni, T.; Boukhal, H.; Jaï, Otman

2018-06-01

The MNSR is a pool type research reactor, which is difficult to model because of the importance of neutron leakage. The aim of this study is to evaluate a 2-D transport model for the reactor compatible with the latest release of the DRAGON code and 3-D diffusion of the DONJON code. DRAGON code is then used to generate the group macroscopic cross sections needed for full core diffusion calculations. The diffusion DONJON code, is then used to compute the effective multiplication factor (keff), the feedback reactivity coefficients and neutron flux which account for variation in fuel and moderator temperatures as well as the void coefficient have been calculated using the DRAGON and DONJON codes for the MNSR research reactor. The cross sections of all the reactor components at different temperatures were generated using the DRAGON code. These group constants were used then in the DONJON code to calculate the multiplication factor and the neutron spectrum at different water and fuel temperatures using 69 energy groups. Only one parameter was changed where all other parameters were kept constant. Finally, Good agreements between the calculated and measured have been obtained for every of the feedback reactivity coefficients and neutron flux.

Use of Navier-Stokes methods for the calculation of high-speed nozzle flow fields

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Yoder, Dennis A.

1994-01-01

Flows through three reference nozzles have been calculated to determine the capabilities and limitations of the widely used Navier-Stokes solver, PARC. The nozzles examined have similar dominant flow characteristics as those considered for supersonic transport programs. Flows from an inverted velocity profile (IVP) nozzle, an under expanded nozzle, and an ejector nozzle were examined. PARC calculations were obtained with its standard algebraic turbulence model, Thomas, and the two-equation turbulence model, Chien k-epsilon. The Thomas model was run with the default coefficient of mixing set at both 0.09 and a larger value of 0.13 to improve the mixing prediction. Calculations using the default value substantially underpredicted the mixing for all three flows. The calculations obtained with the higher mixing coefficient better predicted mixing in the IVP and underexpanded nozzle flows but adversely affected PARC's convergence characteristics for the IVP nozzle case. The ejector nozzle case did not converge with the Thomas model and the higher mixing coefficient. The Chien k-epsilon results were in better agreement with the experimental data overall than were those of the Thomas run with the default mixing coefficient, but the default boundary conditions for k and epsilon underestimated the levels of mixing near the nozzle exits.

Sample Size Calculation for Estimating or Testing a Nonzero Squared Multiple Correlation Coefficient

ERIC Educational Resources Information Center

Krishnamoorthy, K.; Xia, Yanping

2008-01-01

The problems of hypothesis testing and interval estimation of the squared multiple correlation coefficient of a multivariate normal distribution are considered. It is shown that available one-sided tests are uniformly most powerful, and the one-sided confidence intervals are uniformly most accurate. An exact method of calculating sample size to…

First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

DOE PAGES

Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; ...

2015-02-17

The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is generalmore » for many other systems.« less

Nonperturbative renormalization of quark bilinear operators and B{sub K} using domain wall fermions

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

Aoki, Y.; Dawson, C.; Brookhaven National Laboratory, Upton, New York 11973

2008-09-01

We present a calculation of the renormalization coefficients of the quark bilinear operators and the K-K mixing parameter B{sub K}. The coefficients relating the bare lattice operators to those in the RI/MOM scheme are computed nonperturbatively and then matched perturbatively to the MS scheme. The coefficients are calculated on the RBC/UKQCD 2+1 flavor dynamical lattice configurations. Specifically we use a 16{sup 3}x32 lattice volume, the Iwasaki gauge action at {beta}=2.13 and domain wall fermions with L{sub s}=16.

Shear viscosity coefficient of liquid lanthanides

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

Patel, H. P., E-mail: patel.harshal2@gmail.com; Thakor, P. B., E-mail: pbthakore@rediffmail.com; Prajapati, A. V., E-mail: anand0prajapati@gmail.com

2015-05-15

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

Shear viscosity coefficient of liquid lanthanides

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.; Prajapati, A. V.

2015-05-01

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

Examining the Matthew effect on the motivation and ability to stay at work after heart disease.

PubMed

Meland, Eivind; Grønhaug, Siri; Oystese, Kristin; Mildestvedt, Thomas

2011-07-01

Cardiac rehabilitation should safeguard that socioeconomic factors or other differences that affect people's cardiovascular health are not further aggravated after healthcare treatment. The study examines whether socioeconomic status, emotional problems, or the severity of disease affect people's ability to continue to work after heart disease. We also examined if these effects can be explained by differences in motivational factors. 217 patients (41 women) from the Krokeide Rehabilitation Centre in Bergen participated. Multiple linear regression analysis was used to examine motivational differences, and logistic regression analysis was used to examine whether socioeconomic factors or other differences affected people's ability to continue to work after heart disease. Self-efficacy for future work strongly impacted the likelihood of being incapacitated for work during the 2-year follow-up. The household's total income and emotional problems were statistically significant related to patients dropping out from work in the course of the observation. The association between emotional problems and future work was mediated by motivational problems. The relation between income and future incapacity for work could not be explained by motivational factors. The study shows a clear Matthew effect on people's ability to continue to work after heart disease as low-income groups and people with emotional problems are more at risk of dropping out of work. This Matthew effect was, however, only explained by the motivational difficulties for the association between emotional distress and dropping out of work and not for the impact of household income on the likelihood of leaving work.

Theoretical study of dissociative recombination of Cl{sub 2}{sup +}

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

Zhang Mingwu; Graduate School of Chinese Academy of Sciences, Beijing 100039; Department of Physics, Stockholm University, S-106 91 Stockholm

Theoretical studies of low-energy electron collisions with Cl{sub 2}{sup +} leading to direct dissociative recombination are presented. The relevant potential energy curves and autoionization widths are calculated by combining electron scattering calculations using the complex Kohn variational method with multireference configuration interaction structure calculations. The dynamics on the four lowest resonant states of all symmetries is studied by the solution of a driven Schroedinger equation. The thermal rate coefficient for dissociative recombination of Cl{sub 2}{sup +} is calculated and the influence on the thermal rate coefficient from vibrational excited target ions is investigated.

Reduced Variance using ADVANTG in Monte Carlo Calculations of Dose Coefficients to Stylized Phantoms

NASA Astrophysics Data System (ADS)

Hiller, Mauritius; Bellamy, Michael; Eckerman, Keith; Hertel, Nolan

2017-09-01

The estimation of dose coefficients of external radiation sources to the organs in phantoms becomes increasingly difficult for lower photon source energies. This study focus on the estimation of photon emitters around the phantom. The computer time needed to calculate a result within a certain precision can be lowered by several orders of magnitude using ADVANTG compared to a standard run. Using ADVANTG which employs the DENOVO adjoint calculation package enables the user to create a fully populated set of weight windows and source biasing instructions for an MCNP calculation.

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

PubMed

Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

2017-10-19

Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

Temporal correlation coefficient for directed networks.

PubMed

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

Previous studies dealing with network theory focused mainly on the static aggregation of edges over specific time window lengths. Thus, most of the dynamic information gets lost. To assess the quality of such a static aggregation the temporal correlation coefficient can be calculated. It measures the overall possibility for an edge to persist between two consecutive snapshots. Up to now, this measure is only defined for undirected networks. Therefore, we introduce the adaption of the temporal correlation coefficient to directed networks. This new methodology enables the distinction between ingoing and outgoing edges. Besides a small example network presenting the single calculation steps, we also calculated the proposed measurements for a real pig trade network to emphasize the importance of considering the edge direction. The farm types at the beginning of the pork supply chain showed clearly higher values for the outgoing temporal correlation coefficient compared to the farm types at the end of the pork supply chain. These farm types showed higher values for the ingoing temporal correlation coefficient. The temporal correlation coefficient is a valuable tool to understand the structural dynamics of these systems, as it assesses the consistency of the edge configuration. The adaption of this measure for directed networks may help to preserve meaningful additional information about the investigated network that might get lost if the edge directions are ignored.

Calculation of electronic transport coefficients of Ag and Au plasma.

PubMed

Apfelbaum, E M

2011-12-01

The thermoelectric transport coefficients of silver and gold plasma have been calculated within the relaxation-time approximation. We considered temperatures of 10-100 kK and densities of ρ

Properties of solid and gaseous hydrogen, based upon anisotropic pair interactions

NASA Technical Reports Server (NTRS)

Etters, R. D.; Danilowicz, R.; England, W.

1975-01-01

Properties of H2 are studied on the basis of an analytic anisotropic potential deduced from atomic orbital and perturbation calculations. The low-pressure solid results are based on a spherical average of the anisotropic potential. The ground state energy and the pressure-volume relation are calculated. The metal-insulator phase transition pressure is predicted. Second virial coefficients are calculated for H2 and D2, as is the difference in second virial coefficients between ortho and para H2 and D2.

Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

2016-11-29

Here, we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of BCC Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.

Hyperfine excitation of C2H in collisions with ortho- and para-H2

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-06-01

Accurate estimation of the abundance of the ethynyl (C2H) radical requires accurate radiative and collisional rate coefficients. Hyperfine-resolved rate coefficients for (de-)excitation of C2H in collisions with ortho- and para-H2 are presented in this work. These rate coefficients were computed in time-independent close-coupling quantum scattering calculations that employed a potential energy surface recently computed at the coupled-clusters level of theory that describes the interaction of C2H with H2. Rate coefficients for temperatures from 10 to 300 K were computed for all transitions among the first 40 hyperfine energy levels of C2H in collisions with ortho- and para-H2. These rate coefficients were employed in simple radiative transfer calculations to simulate the excitation of C2H in typical molecular clouds.

Determination of the Peltier Coefficient of Germanium in a Vertical Bridgeman-Stockbarger Furnace

NASA Technical Reports Server (NTRS)

Weigel, Michaela E. K.; Matthiesen, David H.

1997-01-01

The Peltier effect is the fundamental mechanism that makes interface demarcation through current pulsing possible. If a method for calculating the necessary current density for effective demarcation is to be developed, it will be necessary to know the value of the Peltier coefficient. This study determined experimentally the value of the Peltier coefficient for gallium-doped germanium by comparing the change in average growth rates between current-on and current-off periods. Current-on and current-off layer thickness measurements were made using differential interference contrast microscopy and atomic force microscopy. It was found that the Joule and Thomson effects could not be neglected. Peltier coefficients calculated from the experimental data with an analysis that accounts for Joule, Thomson, and Peltier effects yielded an average value for the Peltier coefficient of 0.076 +/- 0.015 V.

Post-Traumatic Stress Disorder

MedlinePlus

... U V W X Y Z Post-Traumatic Stress Disorder Share: © Matthew Lester Post-traumatic stress disorder (PTSD) is an anxiety disorder that can ... military combat. For Consumers General Information Post-Traumatic Stress Disorder ( NIMH ) Anxiety Information Stress Information Depression Information ...

77 FR 29995 - Electricity Advisory Committee

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-21

... DEPARTMENT OF ENERGY Electricity Advisory Committee AGENCY: Office of Electricity Delivery and... a meeting of the Electricity Advisory Committee (EAC). The Federal Advisory Committee Act (Pub. L... INFORMATION CONTACT: Matthew Rosenbaum, Office of Electricity Delivery and Energy Reliability, U.S. Department...

77 FR 58534 - Electricity Advisory Committee

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-21

... DEPARTMENT OF ENERGY Electricity Advisory Committee AGENCY: Office of Electricity Delivery and... a meeting of the Electricity Advisory Committee (EAC). The Federal Advisory Committee Act (Pub. L... FURTHER INFORMATION CONTACT: Matthew Rosenbaum, Office of Electricity Delivery and Energy Reliability, U.S...

78 FR 9038 - Electricity Advisory Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-07

... DEPARTMENT OF ENERGY Electricity Advisory Committee Meeting AGENCY: Office of Electricity Delivery... announces a meeting of the Electricity Advisory Committee (EAC). The Federal Advisory Committee Act (Pub. L..., Arlington, Virginia 22203. FOR FURTHER INFORMATION CONTACT: Matthew Rosenbaum, Office of Electricity...

75 FR 21041 - Notice of Determinations Terminating Investigations of Petitions Regarding Eligibility To Apply...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-22

... Slingsby Systems, Inc., Jupiter, Florida. TA-W-72,372: Kaiser Permanente, Corona, California, covered by TA-W- 71,894: Kaiser Permanente, Corona, California. TA-W-72,432: Matthew Bender and Company, Inc...

76 FR 55469 - Qualification of Drivers; Exemption Applications; Vision

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-07

... decided to extend each exemption for a renewable two-year period. They are: Dean N. Brown Matthew R. Floyd Christian L. Gremillion Frank D. Konwinski, Jr. Paul G. Mathes Kenneth D. Perkins Terry W. Pope Daniel T...

Examining the effects of hurricanes Matthew and Irma on water quality in the intracoastal waterway, St. Augustine, FL.

NASA Astrophysics Data System (ADS)

Ward, N. D.; Osborne, T.; Dye, T.; Julian, P.

2017-12-01

The last several years have been marked by a high incidence of Atlantic tropical cyclones making landfall as powerful hurricanes or tropical storms. For example, in 2016 Hurricane Matthew devastated parts of the Caribbean and the southeastern United States. In 2017, this region was further battered by hurricanes Irma and Maria. Here, we present water quality data collected in the intracoastal waterway near the Whitney Lab for Marine Bioscience during hurricanes Matthew and Irma, a region that experienced flooding during both storms. YSI Exo 2 sondes were deployed to measure pH, salinity, temperature, dissolved O2, fluorescent dissolved organic matter (fDOM), turbidity, and Chlorophyll-a (Chl-a) on a 15 minute interval. The Hurricane Matthew sonde deployment failed as soon as the storm hit, but revealed an interesting phenomenon leading up to the storm that was also observed during Irma. Salinity in the intracoastal waterway (off the Whitney Lab dock) typically varies from purely marine to 15-20 psu throughout the tidal cycle. However, several days before both storms approached the Florida coast (i.e. when they were near the Caribbean), the salinity signal became purely marine, overriding any tidal signal. Anecdotally, storm drains were already filled up to street level prior to the storm hitting, poising the region for immense flooding and storm surge. The opposite effect was observed after Irma moved past FL. Water became much fresher than normal for several days and it took almost a week to return to "normal" salinity tidal cycles. As both storms hit, turbidity increased by an order of magnitude for a several hour period. fDOM and O2 behaved similar to salinity during and after Irma, showing a mostly marine signal (e.g. higher O2, lower fDOM) in the lead up, and brief switch to more freshwater influence the week after the storm. Chl-a peaked several days after the storm, presumably due to mobilization of nutrient rich flood and waste waters and subsequent algae blooms. These results demonstrate the power of tropical cyclones in altering aquatic biogeochemical conditions days ahead of any noticeable impact and provide a preliminary look at how these events may influence factors such as carbon export and cycling.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

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

Jakobtorweihen, S., E-mail: jakobtorweihen@tuhh.de; Ingram, T.; Gerlach, T.

2014-07-28

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realisticmore » solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.« less

Warming of Monolithic Structures in Winter

NASA Astrophysics Data System (ADS)

Pikus, G. A.; Lebed, A. R.

2017-11-01

The present work attempts to develop a mathematical model for calculating the heat transfer coefficient of the fence of monolithic structures erected in winter. The urgency and, at the same time, the practical significance of the research lies in the fact that to date no simple, effective tool has been developed to ensure the elimination of the unfavorable thermally stressed state of a structure’s concrete from maximum equalization of temperatures across its cross-section. The main problem for concrete is a high temperature which leads to a sharp decrease in the quality of erected structures due to developing cracks. This paper based on the well-known Newton’s law and its differential equation demonstrates the formula of concrete cooling and the analysis of its proportionality coefficient. Based on the literature analysis, it is established that the proportionality coefficient is determined by the thermophysical properties of concrete, the size and shape of the structure, and the intensity of its heat exchange with the surrounding medium. A limitation was used on the temperature gradient over the section of the monolithic structure to derive a formula for calculating the reduced heat transfer coefficient of a concrete fence. All mathematical calculations are given for cooling monolithic constructions in the form of plates. At the end of the work an example is given for the calculation of the required reduced heat transfer coefficient for the fence ensuring compliance with the permissible concrete temperature gradient.

The calculation of thermophysical properties of nickel plasma

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

Apfelbaum, E. M.

2015-09-15

The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data ofmore » measurements.« less

Mutual influence of molecular diffusion in gas and surface phases

NASA Astrophysics Data System (ADS)

Hori, Takuma; Kamino, Takafumi; Yoshimoto, Yuta; Takagi, Shu; Kinefuchi, Ikuya

2018-01-01

We develop molecular transport simulation methods that simultaneously deal with gas- and surface-phase diffusions to determine the effect of surface diffusion on the overall diffusion coefficients. The phenomenon of surface diffusion is incorporated into the test particle method and the mean square displacement method, which are typically employed only for gas-phase transport. It is found that for a simple cylindrical pore, the diffusion coefficients in the presence of surface diffusion calculated by these two methods show good agreement. We also confirm that both methods reproduce the analytical solution. Then, the diffusion coefficients for ink-bottle-shaped pores are calculated using the developed method. Our results show that surface diffusion assists molecular transport in the gas phase. Moreover, the surface tortuosity factor, which is known to be uniquely determined by physical structure, is influenced by the presence of gas-phase diffusion. This mutual influence of gas-phase diffusion and surface diffusion indicates that their simultaneous calculation is necessary for an accurate evaluation of the diffusion coefficients.

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.

PubMed

Homayoon, Zahra; Jambrina, Pablo G; Aoiz, F Javier; Bowman, Joel M

2012-07-14

In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011)] various calculations of the rate coefficient for the Mu + H(2) → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H(2) and product MuH (∼0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.

Communication: Rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited

NASA Astrophysics Data System (ADS)

Homayoon, Zahra; Jambrina, Pablo G.; Aoiz, F. Javier; Bowman, Joel M.

2012-07-01

In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011), 10.1063/1.3611400] various calculations of the rate coefficient for the Mu + H2 → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H2 and product MuH (˜0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.

A numerical algorithm for the explicit calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients

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

Alex, Arne; Delft, Jan von; Kalus, Matthias

2011-02-15

We present an algorithm for the explicit numerical calculation of SU(N) and SL(N,C) Clebsch-Gordan coefficients, based on the Gelfand-Tsetlin pattern calculus. Our algorithm is well suited for numerical implementation; we include a computer code in an appendix. Our exposition presumes only familiarity with the representation theory of SU(2).

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

PubMed

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

Zonal and tesseral harmonic coefficients for the geopotential function, from zero to 18th order

NASA Technical Reports Server (NTRS)

Kirkpatrick, J. C.

1976-01-01

Zonal and tesseral harmonic coefficients for the geopotential function are usually tabulated in normalized form to provide immediate information as to the relative significance of the coefficients in the gravity model. The normalized form of the geopotential coefficients cannot be used for computational purposes unless the gravity model has been modified to receive them. This modification is usually not done because the absolute or unnormalized form of the coefficients can be obtained from the simple mathematical relationship that relates the two forms. This computation can be quite tedious for hand calculation, especially for the higher order terms, and can be costly in terms of storage and execution time for machine computation. In this report, zonal and tesseral harmonic coefficients for the geopotential function are tabulated in absolute or unnormalized form. The report is designed to be used as a ready reference for both hand and machine calculation to save the user time and effort.

Entrance loss coefficients and exit coefficients for a physical model of the glottis with convergent angles

PubMed Central

Fulcher, Lewis P.; Scherer, Ronald C.; Anderson, Nicholas V.

2014-01-01

Pressure distributions were obtained for 5°, 10°, and 20° convergent angles with a static physical model (M5) of the glottis. Measurements were made for minimal glottal diameters from d = 0.005–0.32 cm with a range of transglottal pressures of interest for phonation. Entrance loss coefficients were calculated at the glottal entrance for each minimal diameter and transglottal pressure to measure how far the flows in this region deviate from Bernoulli flow. Exit coefficients were also calculated to determine the presence and magnitude of pressure recovery near the glottal exit. The entrance loss coefficients for the three convergent angles vary from values near 2.3–3.4 for d = 0.005 cm to values near 0.6 for d = 0.32 cm. These coefficients extend the tables of entrance loss and exit coefficients obtained for the uniform glottis according to Fulcher, Scherer, and Powell [J. Acoust. Soc. Am. 129, 1548–1553 (2011)]. PMID:25190404

Estimation of Infiltration Parameters and the Irrigation Coefficients with the Surface Irrigation Advance Distance

PubMed Central

Beibei, Zhou; Quanjiu, Wang; Shuai, Tan

2014-01-01

A theory based on Manning roughness equation, Philip equation and water balance equation was developed which only employed the advance distance in the calculation of the infiltration parameters and irrigation coefficients in both the border irrigation and the surge irrigation. The improved procedure was validated with both the border irrigation and surge irrigation experiments. The main results are shown as follows. Infiltration parameters of the Philip equation could be calculated accurately only using water advance distance in the irrigation process comparing to the experimental data. With the calculated parameters and the water balance equation, the irrigation coefficients were also estimated. The water advance velocity should be measured at about 0.5 m to 1.0 m far from the water advance in the experimental corn fields. PMID:25061664

Consider a non-spherical elephant: computational fluid dynamics simulations of heat transfer coefficients and drag verified using wind tunnel experiments.

PubMed

Dudley, Peter N; Bonazza, Riccardo; Porter, Warren P

2013-07-01

Animal momentum and heat transfer analysis has historically used direct animal measurements or approximations to calculate drag and heat transfer coefficients. Research can now use modern 3D rendering and computational fluid dynamics software to simulate animal-fluid interactions. Key questions are the level of agreement between simulations and experiments and how superior they are to classical approximations. In this paper we compared experimental and simulated heat transfer and drag calculations on a scale model solid aluminum African elephant casting. We found good agreement between experimental and simulated data and large differences from classical approximations. We used the simulation results to calculate coefficients for heat transfer and drag of the elephant geometry. Copyright © 2013 Wiley Periodicals, Inc.

Collisional excitation of HC3N by para- and ortho-H2

NASA Astrophysics Data System (ADS)

Faure, Alexandre; Lique, François; Wiesenfeld, Laurent

2016-08-01

New calculations for rotational excitation of cyanoacetylene by collisions with hydrogen molecules are performed to include the lowest 38 rotational levels of HC3N and kinetic temperatures to 300 K. Calculations are based on the interaction potential of Wernli et al. whose accuracy is checked against spectroscopic measurements of the HC3N-H2 complex. The quantum coupled-channel approach is employed and complemented by quasi-classical trajectory calculations. Rate coefficients for ortho-H2 are provided for the first time. Hyperfine resolved rate coefficients are also deduced. Collisional propensity rules are discussed and comparisons between quantum and classical rate coefficients are presented. This collisional data should prove useful in interpreting HC3N observations in the cold and warm ISM, as well as in protoplanetary discs.

Study of the amplified spontaneous emission spectral width and gain coefficient for a KrF laser in unsaturated and saturated conditions

NASA Astrophysics Data System (ADS)

Hariri, A.; Sarikhani, S.

2014-01-01

On the basis of a model of a geometrically dependent gain coefficient, the amplified spontaneous emission (ASE) spectral width was calculated analytically for the nearly resonant transition of ν ˜ ν0, and also numerically for a wide range of transition frequencies. For this purpose, the intensity rate equation was used under unsaturated and saturated conditions. For verifying the proposed model, reported measurements of the ASE energy versus the excitation length for a KrF laser were used. For the excitation length of l = 84 cm corresponding to single-path propagation, the ASE spectral width for the homogeneously broadened transition was calculated to be 6.28 Å, to be compared with the measured 4.1 Å spectral width reported for a KrF oscillator utilizing a two-mirror resonator. With the gain parameters obtained from the ASE energy measurements, the unsaturated and saturated gain coefficients for l = 84 cm were calculated to be 0.042 cm-1 and 0.014 cm-1, respectively. These values of the gain coefficient are comparable to but slightly lower than the measured gain coefficient for laser systems of 80-100 cm excitation lengths reported from different laboratories.

Certainty is Illusion: The Myth of Strategic Guidance

DTIC Science & Technology

2015-06-21

faced an uphill battle with the British. Outlining the American position, Eisenhower wrote that Gymnast was “strategically unsound as an operation...Certainty is Illusion: The Myth of Strategic Guidance A Monograph by Lieutenant Colonel Matthew C. Gaetke United States...

77 FR 10486 - Electricity Advisory Committee Meeting

Federal Register 2010, 2011, 2012, 2013, 2014

2012-02-22

... DEPARTMENT OF ENERGY Electricity Advisory Committee Meeting AGENCY: Office of Electricity Delivery... announces a meeting of the Electricity Advisory Committee (EAC). The Federal Advisory Committee Act (Pub. L... 20229. FOR FURTHER INFORMATION CONTACT: Matthew Rosenbaum, Office of Electricity Delivery and Energy...

Proliferation of Weapons of Mass Destruction: Assessing and Risks

DTIC Science & Technology

1993-10-01

Disarmament Studies Matthew S. Meselson Leonard S. Spector Department of Biochemistry Senior Associate Thomas R. Fox and Molecular Biology Carnegie...Nuclear radiation (immediate) Flash burns, blinding, burning or suffocation from building fires Nuclear radiation (delayed effects and fallout effects

76 FR 70440 - Table Mountain Pumped Storage Project; Notice of Preliminary Permit Application Accepted for...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-14

...) (3 units x 133 MW units) of generating capacity, with up to 100 MW of additional pumping capacity...-foot-wide right of way. Applicant Contact: Matthew Shapiro, Table Mountain Hydro, LLC., 1210 W...

DEVELOP students give presentation at Headquarters

NASA Image and Video Library

2008-08-07

DEVELOP students from Stennis Space Center traveled to NASA's Headquarters in Washington, D.C., to make a presentation on Gulf Coast disaster management. The team included Madeline Brozen (left) and Lauren Childs. They were joined by team member Matthew Batina (not pictured).

76 FR 40445 - Qualification of Drivers; Exemption Applications; Vision

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-08

...). Matthew K. Hagge Mr. Hagge, 31, has had optic atrophy in his right eye since 2007 due to multiple sclerosis. The visual acuity in his right eye is 20/250 and in his left eye, 20/20. Following an examination...

Response to "Parenting for Independence."

ERIC Educational Resources Information Center

McNamara, Anne

1996-01-01

Claims that Matthews sees independence as moving freely and being able to function apart from the adult, leading to competence and cognitive development for life. Reiterates the importance of emotion, relationships, and the mother as the central part of the child's prepared environment. (MOK)

Crisis Management

ERIC Educational Resources Information Center

Brock, Stephen E., Ed.

2011-01-01

This paper presents summaries of four articles relevant to school crisis response. The first article, "Peritraumatic Dissociation Predicts Posttraumatic Stress in Youth Following Accidents" summarized by Jim Matthews, suggests that peritraumatic dissociation is a powerful predictor of PTSD symptoms among youth who have been in a car…

I can't help falling in Love with Q

NASA Astrophysics Data System (ADS)

Francis, Matthew R.

2015-08-01

Neutron star insides are describable only using very complicated theories. But as Matthew R Francis reports, it now looks like the outsides of these objects may be fully defined by only three simple quantities, known as I, Q and Love.

Internal Versus External Acquisition for Small Weapons Systems

DTIC Science & Technology

2007-03-01

2005. Merton, R.K. and others. The Focused Interview: A Manual of Problems and Procedures, Second Edition. London, Collier MacMillan, 1990. Miles ...Matthew and Micheal Huberman . Qualitative Data Analysis, Second Edition. London, Sage Publications, 1994. Monmonier, Mark. Spying with Maps

Calculation and measurement of the influence of flow parameters on rotordynamic coefficients in labyrinth seals

NASA Technical Reports Server (NTRS)

Kwanka, K.; Ortinger, W.; Steckel, J.

1994-01-01

First experimental investigations performed on a new test rig are presented. For a staggered labyrinth seal with fourteen cavities the stiffness coefficient and the leakage flow are measured. The experimental results are compared to calculated results which are obtained by a one-volume bulk-flow theory. A perturbation analysis is made for seven terms. It is found out that the friction factors have great impact on the dynamic coefficients. They are obtained by turbulent flow computation by a finite-volume model with the Reynolds equations used as basic equations.

A subtle calculation method for nanoparticle’s molar extinction coefficient: The gift from discrete protein-nanoparticle system on agarose gel electrophoresis

NASA Astrophysics Data System (ADS)

Zhong, Ruibo; Yuan, Ming; Gao, Haiyang; Bai, Zhijun; Guo, Jun; Zhao, Xinmin; Zhang, Feng

2016-03-01

Discrete biomolecule-nanoparticle (NP) conjugates play paramount roles in nanofabrication, in which the key is to get the precise molar extinction coefficient of NPs. By making best use of the gift from a specific separation phenomenon of agarose gel electrophoresis (GE), amphiphilic polymer coated NP with exact number of bovine serum albumin (BSA) proteins can be extracted and further experimentally employed to precisely calculate the molar extinction coefficient of the NPs. This method could further benefit the evaluation and extraction of any other dual-component NP-containing bio-conjugates.

Mechanical Safety Subcommittee Guideline for Design of Thin Windows Regarding Roark’s Edge Condition Coefficient

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

Ader, C.; Voirin, E.; McGee, M.

An error was found in an edge stress coefficient used to calculate stresses in thin windows. This error is present in “Roark’s Formulas for Stress and Strain” 7th and 8th Edition. The 6th Edition is correct. This guideline specially discusses a major difference in regards to a coefficient used in calculating the edge stress in “Roark’s Formulas for Stress and Strain” 6th Edition compared to the 7th and 8th Editions. In Chapter 10: Flat Plates under “Circular plates under distributed load producing large deflections,” Case 3, which is “Fixed and held. Uniform pressure q over entire plate.” The coefficient formore » a fixed edge condition in the 6th Edition1 K4 = 0.476 while in the 7th and 8th Edition2, the coefficient is 1.73 which is significant difference.« less

Experimental rig to estimate the coefficient of friction between tire and surface in airplane touchdown simulations.

PubMed

Li, Chengwei; Zhan, Liwei

2015-08-01

To estimate the coefficient of friction between tire and runway surface during airplane touchdowns, we designed an experimental rig to simulate such events and to record the impact and friction forces being executed. Because of noise in the measured signals, we developed a filtering method that is based on the ensemble empirical mode decomposition and the bandwidth of probability density function of each intrinsic mode function to extract friction and impact force signals. We can quantify the coefficient of friction by calculating the maximum values of the filtered force signals. Signal measurements are recorded for different drop heights and tire rotational speeds, and the corresponding coefficient of friction is calculated. The result shows that the values of the coefficient of friction change only slightly. The random noise and experimental artifact are the major reason of the change.

Generalized Master Equation with Non-Markovian Multichromophoric Förster Resonance Energy Transfer for Modular Exciton Densities

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

Jang, Seogjoo; Hoyer, Stephan; Fleming, Graham

2014-10-31

A generalized master equation (GME) governing quantum evolution of modular exciton density (MED) is derived for large scale light harvesting systems composed of weakly interacting modules of multiple chromophores. The GME-MED offers a practical framework to incorporate real time coherent quantum dynamics calculations of small length scales into dynamics over large length scales, and also provides a non-Markovian generalization and rigorous derivation of the Pauli master equation employing multichromophoric Förster resonance energy transfer rates. A test of the GME-MED for four sites of the Fenna-Matthews-Olson complex demonstrates how coherent dynamics of excitonic populations over coupled chromophores can be accurately describedmore » by transitions between subgroups (modules) of delocalized excitons. Application of the GME-MED to the exciton dynamics between a pair of light harvesting complexes in purple bacteria demonstrates its promise as a computationally efficient tool to investigate large scale exciton dynamics in complex environments.« less

Initial Ship Design Using a Pearson Correlation Coefficient and Artificial Intelligence Techniques

NASA Astrophysics Data System (ADS)

Moon, Byung Young; Kim, Soo Young; Kang, Gyung Ju

In this paper we analyzed correlation between geometrical character and resistance, and effective horse power by using Pearson correlation coefficient which is one of the data mining methods. Also we made input data to ship's geometrical character which has strong correlation with output data. We calculated effective horse power and resistance by using Neuro-Fuzzy system. To verify the calculation, 9 of 11 container ships' data were improved as data of Neuro-Fuzzy system and the others were improved as verification data. After analyzing rate of error between existing data and calculation data, we concluded that calculation data have sound agreement with existing data.

Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

NASA Astrophysics Data System (ADS)

Moghadasi, Jalil; Yousefi, Fakhri; Papari, Mohammad Mehdi; Faghihi, Mohammad Ali; Mohsenipour, Ali Asghar

2009-09-01

It is the purpose of this paper to extract unlike intermolecular potential energies of five carbon dioxide-based binary gas mixtures including CO2-He, CO2-Ne, CO2-Ar, CO2-Kr, and CO2-Xe from viscosity data and compare the calculated potentials with other models potential energy reported in literature. Then, dilute transport properties consisting of viscosity, diffusion coefficient, thermal diffusion factor, and thermal conductivity of aforementioned mixtures are calculated from the calculated potential energies and compared with literature data. Rather accurate correlations for the viscosity coefficient of afore-cited mixtures embracing the temperature range 200 K < T < 3273.15 K is reproduced from the present unlike intermolecular potentials energy. Our estimated accuracies for the viscosity are to within ±2%. In addition, the calculated potential energies are used to present smooth correlations for other transport properties. The accuracies of the binary diffusion coefficients are of the order of ±3%. Finally, the unlike interaction energy and the calculated low density viscosity have been employed to calculate high density viscosities using Vesovic-Wakeham method.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

NASA Astrophysics Data System (ADS)

Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

2018-03-01

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

Continuous Diffusion Model for Concentration Dependence of Nitroxide EPR Parameters in Normal and Supercooled Water.

PubMed

Merunka, Dalibor; Peric, Miroslav

2017-05-25

Electron paramagnetic resonance (EPR) spectra of radicals in solution depend on their relative motion, which modulates the Heisenberg spin exchange and dipole-dipole interactions between them. To gain information on radical diffusion from EPR spectra demands both reliable spectral fitting to find the concentration coefficients of EPR parameters and valid expressions between the concentration and diffusion coefficients. Here, we measured EPR spectra of the 14 N- and 15 N-labeled perdeuterated TEMPONE radicals in normal and supercooled water at various concentrations. By fitting the EPR spectra to the functions based on the modified Bloch equations, we obtained the concentration coefficients for the spin dephasing, coherence transfer, and hyperfine splitting parameters. Assuming the continuous diffusion model for radical motion, the diffusion coefficients of radicals were calculated from the concentration coefficients using the standard relations and the relations derived from the kinetic equations for the spin evolution of a radical pair. The latter relations give better agreement between the diffusion coefficients calculated from different concentration coefficients. The diffusion coefficients are similar for both radicals, which supports the presented method. They decrease with lowering temperature slower than is predicted by the Stokes-Einstein relation and slower than the rotational diffusion coefficients, which is similar to the diffusion of water molecules in supercooled water.

On the Decrease of the Oceanic Drag Coefficient in High Winds

NASA Astrophysics Data System (ADS)

Donelan, Mark A.

2018-02-01

The sheltering coefficient - prefixing Jeffreys' concept of the exponential wave growth rate at a gas-liquid interface - is shown to be Reynolds number dependent from laboratory measurements of waves and Reynolds stresses. There are two turbulent flow regimes: wind speed range of 2.5 to 30 m/s where the drag coefficients increase with wind speed, and wind speed range of 30 to 50 m/s where sheltering/drag coefficients decrease/saturate with wind speed. By comparing model calculations of drag coefficients - using a fixed sheltering coefficient - with ocean observations over a wind speed range of 1 to 50 m/s a similar Reynolds number dependence of the oceanic sheltering coefficient is revealed. In consequence the drag coefficient is a function of Reynolds number and wave age, and not just wind speed as frequently assumed. The resulting decreasing drag coefficient above 30 m/s is shown to be critical in explaining the rapid intensification so prominent in the climatology of Atlantic hurricanes. The Reynolds number dependence of the sheltering coefficient, when employed in coupled models, should lead to significant improvements in the prediction of intensification and decay of tropical cyclones. A calculation of curvature at the wave crest suggests that at wind speeds above 56.15 m/s all waves-breaking or not-induce steady flow separation leading to a minimum in the drag coefficient. This is further evidence of the veracity of the observations of the oceanic drag coefficient at high winds.

Matthew O. Reese | NREL

Science.gov Websites

research on several material systems for photovoltaic applications, including CdTe and transparent conductors. Research Interests Specific research interests include fabrication and characterization . 3, 353 (2012). M.O. Reese, A.A. Dameron, and M.D. Kempe, "Quantitative Calcium Resistivity

Hurricane Matthew over Haiti seen by NASA's MISR

Atmospheric Science Data Center

2017-04-18

... but part of the Bahamas is visible to the north. Several hot towers are visible within the central part of the storm, and another at the top right of the image. Hot towers are enormous thunderheads that punch through the tropopause (the ...

Graphene Oxide Annealing Procedures for Graphene-Based Supercapacitors

DTIC Science & Technology

2015-09-01

Annealing Procedures for Graphene-Based Supercapacitors by Louis B Levine and Matthew H Ervin Sensors and Electron Devices Directorate, ARL...SUBTITLE Graphene Oxide Annealing Procedures for Graphene-Based Supercapacitors 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6

76 FR 39092 - Agency Information Collection Activities; Proposed Collection; Comment Request; Disinfectants...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-05

...; Disinfectants/Disinfection Byproducts, Chemical and Radionuclides; Microbial; and Public Water System...://www.epa.gov/epahome/dockets.htm . FOR FURTHER INFORMATION CONTACT: Matthew Reed, Drinking Water Protection Division, Office of Ground Water and Drinking Water, (4606M), Environmental Protection Agency...

75 FR 36375 - Proposed Agency Information Collection

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-25

... and performance metrics under the American Recovery and Reinvestment Act of 2009. Comments are invited on: (a) Whether the proposed collection of information is necessary for the proper performance of the... ADDRESSES as soon as possible. ADDRESSES: Matthew Dunne, [email protected] , Advanced Research...

77 FR 24657 - Local Lodging Expenses

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-25

...) (contributions to firemen's mess required as a condition of employment are deductible business expenses). However... in the Federal Register. Drafting Information The principal author of these regulations is R. Matthew Kelley of the Office of Associate Chief Counsel (Income Tax and Accounting). However, other personnel...

Construction Grammar in ICALL

ERIC Educational Resources Information Center

Schulze, Mathias; Penner, Nikolai

2008-01-01

The choice of grammatical framework in ICALL--the branch of CALL that applies artificial intelligence techniques--has important implications for both research and development. Matthews (1993) argued for one "that potentially meshes with SLA (second language acquisition)" (p. 5) and sketches three criteria that facilitate the crucial…

Mindfulness Promotes Educators' Efficacy in the Classroom

ERIC Educational Resources Information Center

Abenavoli, Rachel M.; Harris, Alexis R.; Katz, Deirdre A.; Jennings, Patricia A.; Greenberg, Mark T.

2014-01-01

Teachers are responsible for delivering academic instruction, facilitating student learning and engagement, and managing classroom behavior. Stress may interfere with performance in the classroom, however (Tsouloupas, Carson, Matthews, Grawitch, & Barber, 2010), and recent studies suggest that stress is quite common among today's educators. In…

78 FR 25274 - Findings of Research Misconduct

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-30

... AGENCY: Office of the Secretary, HHS. ACTION: Notice. SUMMARY: Notice is hereby given that the Office of Research Integrity (ORI) has taken final action in the following case: Matthew Poore, Advanced Liquid Logic... that Respondent knowingly and intentionally falsified reverse transcription-polymerase chain reaction...

Translation of Bernstein Coefficients Under an Affine Mapping of the Unit Interval

NASA Technical Reports Server (NTRS)

Alford, John A., II

2012-01-01

We derive an expression connecting the coefficients of a polynomial expanded in the Bernstein basis to the coefficients of an equivalent expansion of the polynomial under an affine mapping of the domain. The expression may be useful in the calculation of bounds for multi-variate polynomials.

Molecular dynamics calculation of rotational diffusion coefficient of a carbon nanotube in fluid.

PubMed

Cao, Bing-Yang; Dong, Ruo-Yu

2014-01-21

Rotational diffusion processes are correlated with nanoparticle visualization and manipulation techniques, widely used in nanocomposites, nanofluids, bioscience, and so on. However, a systematical methodology of deriving this diffusivity is still lacking. In the current work, three molecular dynamics (MD) schemes, including equilibrium (Green-Kubo formula and Einstein relation) and nonequilibrium (Einstein-Smoluchowski relation) methods, are developed to calculate the rotational diffusion coefficient, taking a single rigid carbon nanotube in fluid argon as a case. We can conclude that the three methods produce same results on the basis of plenty of data with variation of the calculation parameters (tube length, diameter, fluid temperature, density, and viscosity), indicative of the validity and accuracy of the MD simulations. However, these results have a non-negligible deviation from the theoretical predictions of Tirado et al. [J. Chem. Phys. 81, 2047 (1984)], which may come from several unrevealed factors of the theory. The three MD methods proposed in this paper can also be applied to other situations of calculating rotational diffusion coefficient.

Enhancements in Deriving Smoke Emission Coefficients from Fire Radiative Power Measurements

NASA Technical Reports Server (NTRS)

Ellison, Luke; Ichoku, Charles

2011-01-01

Smoke emissions have long been quantified after-the-fact by simple multiplication of burned area, biomass density, fraction of above-ground biomass, and burn efficiency. A new algorithm has been suggested, as described in Ichoku & Kaufman (2005), for use in calculating smoke emissions directly from fire radiative power (FRP) measurements such that the latency and uncertainty associated with the previously listed variables are avoided. Application of this new, simpler and more direct algorithm is automatic, based only on a fire's FRP measurement and a predetermined coefficient of smoke emission for a given location. Attaining accurate coefficients of smoke emission is therefore critical to the success of this algorithm. In the aforementioned paper, an initial effort was made to derive coefficients of smoke emission for different large regions of interest using calculations of smoke emission rates from MODIS FRP and aerosol optical depth (AOD) measurements. Further work had resulted in a first draft of a 1 1 resolution map of these coefficients. This poster will present the work done to refine this algorithm toward the first production of global smoke emission coefficients. Main updates in the algorithm include: 1) inclusion of wind vectors to help refine several parameters, 2) defining new methods for calculating the fire-emitted AOD fractions, and 3) calculating smoke emission rates on a per-pixel basis and aggregating to grid cells instead of doing so later on in the process. In addition to a presentation of the methodology used to derive this product, maps displaying preliminary results as well as an outline of the future application of such a product into specific research opportunities will be shown.

Anomalous thermoelectric phenomena in lattice models of multi-Weyl semimetals

NASA Astrophysics Data System (ADS)

Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.; Sukhachov, P. O.

2017-10-01

The thermoelectric transport coefficients are calculated in a generic lattice model of multi-Weyl semimetals with a broken time-reversal symmetry by using the Kubo's linear response theory. The contributions connected with the Berry curvature-induced electromagnetic orbital and heat magnetizations are systematically taken into account. It is shown that the thermoelectric transport is profoundly affected by the nontrivial topology of multi-Weyl semimetals. In particular, the calculation reveals a number of thermal coefficients of the topological origin which describe the anomalous Nernst and thermal Hall effects in the absence of background magnetic fields. Similarly to the anomalous Hall effect, all anomalous thermoelectric coefficients are proportional to the integer topological charge of the Weyl nodes. The dependence of the thermoelectric coefficients on the chemical potential and temperature is also studied.

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

On the Ageing of High Energy Lithium-Ion Batteries—Comprehensive Electrochemical Diffusivity Studies of Harvested Nickel Manganese Cobalt Electrodes

PubMed Central

Jaguemont, Joris; Van Den Bossche, Peter; Omar, Noshin; Van Mierlo, Joeri

2018-01-01

This paper examines the impact of the characterisation technique considered for the determination of the Li+ solid state diffusion coefficient in uncycled as in cycled Nickel Manganese Cobalt oxide (NMC) electrodes. As major characterisation techniques, Cyclic Voltammetry (CV), Galvanostatic Intermittent Titration Technique (GITT) and Electrochemical Impedance Spectroscopy (EIS) were systematically investigated. Li+ diffusion coefficients during the lithiation process of the uncycled and cycled electrodes determined by CV at 3.71 V are shown to be equal to 3.48×10−10 cm2·s−1 and 1.56×10−10 cm2·s−1 , respectively. The dependency of the Li+ diffusion with the lithium content in the electrodes is further studied in this paper with GITT and EIS. Diffusion coefficients calculated by GITT and EIS characterisations are shown to be in the range between 1.76×10−15 cm2·s−1 and 4.06×10−12 cm2·s−1, while demonstrating the same decreasing trend with the lithiation process of the electrodes. For both electrode types, diffusion coefficients calculated by CV show greater values compared to those determined by GITT and EIS. With ageing, CV and EIS techniques lead to diffusion coefficients in the electrodes at 3.71 V that are decreasing, in contrast to GITT for which results indicate increasing diffusion coefficient. After long-term cycling, ratios of the diffusion coefficients determined by GITT compared to CV become more significant with an increase about 1 order of magnitude, while no significant variation is seen between the diffusion coefficients calculated from EIS in comparison to CV. PMID:29360787

On the Ageing of High Energy Lithium-Ion Batteries-Comprehensive Electrochemical Diffusivity Studies of Harvested Nickel Manganese Cobalt Electrodes.

PubMed

Capron, Odile; Gopalakrishnan, Rahul; Jaguemont, Joris; Van Den Bossche, Peter; Omar, Noshin; Van Mierlo, Joeri

2018-01-23

This paper examines the impact of the characterisation technique considered for the determination of the L i + solid state diffusion coefficient in uncycled as in cycled Nickel Manganese Cobalt oxide (NMC) electrodes. As major characterisation techniques, Cyclic Voltammetry (CV), Galvanostatic Intermittent Titration Technique (GITT) and Electrochemical Impedance Spectroscopy (EIS) were systematically investigated. L i + diffusion coefficients during the lithiation process of the uncycled and cycled electrodes determined by CV at 3.71 V are shown to be equal to 3 . 48 × 10 - 10 cm 2 ·s - 1 and 1 . 56 × 10 - 10 cm 2 ·s - 1 , respectively. The dependency of the L i + diffusion with the lithium content in the electrodes is further studied in this paper with GITT and EIS. Diffusion coefficients calculated by GITT and EIS characterisations are shown to be in the range between 1 . 76 × 10 - 15 cm 2 ·s - 1 and 4 . 06 × 10 - 12 cm 2 ·s - 1 , while demonstrating the same decreasing trend with the lithiation process of the electrodes. For both electrode types, diffusion coefficients calculated by CV show greater values compared to those determined by GITT and EIS. With ageing, CV and EIS techniques lead to diffusion coefficients in the electrodes at 3.71 V that are decreasing, in contrast to GITT for which results indicate increasing diffusion coefficient. After long-term cycling, ratios of the diffusion coefficients determined by GITT compared to CV become more significant with an increase about 1 order of magnitude, while no significant variation is seen between the diffusion coefficients calculated from EIS in comparison to CV.

Hyperfine excitation of CH in collisions with atomic and molecular hydrogen

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-04-01

We investigate here the excitation of methylidene (CH) induced by collisions with atomic and molecular hydrogen (H and H2). The hyperfine-resolved rate coefficients were obtained from close coupling nuclear-spin-free scattering calculations. The calculations are based upon recent, high-accuracy calculations of the CH(X2Π)-H(2S) and CH(X2Π)-H2 potential energy surfaces. Cross-sections and rate coefficients for collisions with atomic H, para-H2, and ortho-H2 were computed for all transitions between the 32 hyperfine levels for CH(X2Π) involving the n ≤ 4 rotational levels for temperatures between 10 and 300 K. These rate coefficients should significantly aid in the interpretation of astronomical observations of CH spectra. As a first application, the excitation of CH is simulated for conditions in typical molecular clouds.

MBSSAS: A code for the computation of margules parameters and equilibrium relations in binary solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.

1991-01-01

The computer code MBSSAS uses two-parameter Margules-type excess-free-energy of mixing equations to calculate thermodynamic equilibrium, pure-phase saturation, and stoichiometric saturation states in binary solid-solution aqueous-solution (SSAS) systems. Lippmann phase diagrams, Roozeboom diagrams, and distribution-coefficient diagrams can be constructed from the output data files, and also can be displayed by MBSSAS (on IBM-PC compatible computers). MBSSAS also will calculate accessory information, such as the location of miscibility gaps, spinodal gaps, critical-mixing points, alyotropic extrema, Henry's law solid-phase activity coefficients, and limiting distribution coefficients. Alternatively, MBSSAS can use such information (instead of the Margules, Guggenheim, or Thompson and Waldbaum excess-free-energy parameters) to calculate the appropriate excess-free-energy of mixing equation for any given SSAS system. ?? 1991.

Mass attenuation coefficient of binderless, pre-treated and tannin-based Rhizophora spp. particleboards using 16.59 - 25.26 keV photon energy range

NASA Astrophysics Data System (ADS)

Mohd Yusof, Mohd Fahmi; Hamid, Puteri Nor Khatijah Abdul; Bauk, Sabar; Hashim, Rokiah; Tajuddin, Abdul Aziz

2015-04-01

The Rhizophora spp. particleboards were fabricated using ≤ 104 µm particle size at three different fabrication methods; binderless, steam pre-treated and tannin-added. The mass attenuation coefficient of Rhizophora spp. particleboards were measured using x-ray fluorescent (XRF) photon from niobium, molybdenum, palladium, silver and tin metal plates that provided photon energy between 16.59 to 25.26 keV. The results were compared to theoretical values for water calculated using photon cross-section database (XCOM).The results showed that all Rhizophora spp. particleboards having mass attenuation coefficient close to calculated XCOM for water. Tannin-added Rizophora spp. particleboard was nearest to calculated XCOM for water with χ2 value of 13.008 followed by binderless Rizophora spp. (25.859) and pre-treated Rizophora spp. (91.941).