Image registration for daylight adaptive optics.

PubMed

Hart, Michael

2018-03-15

Daytime use of adaptive optics (AO) at large telescopes is hampered by shot noise from the bright sky background. Wave-front sensing may use a sodium laser guide star observed through a magneto-optical filter to suppress the background, but the laser beacon is not sensitive to overall image motion. To estimate that, laser-guided AO systems generally rely on light from the object itself, collected through the full aperture of the telescope. Daylight sets a lower limit to the brightness of an object that may be tracked at rates sufficient to overcome the image jitter. Below that limit, wave-front correction on the basis of the laser alone will yield an image that is approximately diffraction limited but that moves randomly. I describe an iterative registration algorithm that recovers high-resolution long-exposure images in this regime from a rapid series of short exposures with very low signal-to-noise ratio. The technique takes advantage of the fact that in the photon noise limit there is negligible penalty in taking short exposures, and also that once the images are recorded, it is not necessary, as in the case of an AO tracker loop, to estimate the image motion correctly and quickly on every cycle. The algorithm is likely to find application in space situational awareness, where high-resolution daytime imaging of artificial satellites is important.

Use of focus measure operators for characterization of flood illumination adaptive optics ophthalmoscopy image quality

PubMed Central

Alonso-Caneiro, David; Sampson, Danuta M.; Chew, Avenell L.; Collins, Michael J.; Chen, Fred K.

2018-01-01

Adaptive optics flood illumination ophthalmoscopy (AO-FIO) allows imaging of the cone photoreceptor in the living human retina. However, clinical interpretation of the AO-FIO image remains challenging due to suboptimal quality arising from residual uncorrected wavefront aberrations and rapid eye motion. An objective method of assessing image quality is necessary to determine whether an AO-FIO image is suitable for grading and diagnostic purpose. In this work, we explore the use of focus measure operators as a surrogate measure of AO-FIO image quality. A set of operators are tested on data sets acquired at different focal depths and different retinal locations from healthy volunteers. Our results demonstrate differences in focus measure operator performance in quantifying AO-FIO image quality. Further, we discuss the potential application of the selected focus operators in (i) selection of the best quality AO-FIO image from a series of images collected at the same retinal location and (ii) assessment of longitudinal changes in the diseased retina. Focus function could be incorporated into real-time AO-FIO image processing and provide an initial automated quality assessment during image acquisition or reading center grading. PMID:29552404

Use of focus measure operators for characterization of flood illumination adaptive optics ophthalmoscopy image quality.

PubMed

Alonso-Caneiro, David; Sampson, Danuta M; Chew, Avenell L; Collins, Michael J; Chen, Fred K

2018-02-01

Adaptive optics flood illumination ophthalmoscopy (AO-FIO) allows imaging of the cone photoreceptor in the living human retina. However, clinical interpretation of the AO-FIO image remains challenging due to suboptimal quality arising from residual uncorrected wavefront aberrations and rapid eye motion. An objective method of assessing image quality is necessary to determine whether an AO-FIO image is suitable for grading and diagnostic purpose. In this work, we explore the use of focus measure operators as a surrogate measure of AO-FIO image quality. A set of operators are tested on data sets acquired at different focal depths and different retinal locations from healthy volunteers. Our results demonstrate differences in focus measure operator performance in quantifying AO-FIO image quality. Further, we discuss the potential application of the selected focus operators in (i) selection of the best quality AO-FIO image from a series of images collected at the same retinal location and (ii) assessment of longitudinal changes in the diseased retina. Focus function could be incorporated into real-time AO-FIO image processing and provide an initial automated quality assessment during image acquisition or reading center grading.

Containerless processing of Nb-Ge alloys in a long drop tube

NASA Technical Reports Server (NTRS)

Bayuzick, R. J.

1982-01-01

The thirty-two meter drop tube at the Marshall Space Flight Center was used to study the effect of zero gravity containerless processing on the structure and properties of materials. The concept involves the suppression of heterogeneous nucleation of solid in liquid and, therefore, solidification accompanied by large degrees of undercooling. Under these conditions metastable phases can be formed or, at the very least, unique nonequilibrium microstructures (containing equilibrium phases) with unique properties can be produced. The drop tube solidification was applied to niobium base alloys with emphasis on the Nb-Ge binary system in an effort to produce metastable phases with high superconducting transition temperatures in bulk specimens. In the past, only lower Ge alloys (Nb-13 a/o, Nb-18 a/o, and Nb-22 a/o) could be undercooled. Higher Ge alloys (e.g., Nb-25 a/o Ge and Nb-27 a/o Ge) can now be undercooled on a routine basis.

Improvement of malaria diagnostic system based on acridine orange staining.

PubMed

Kimura, Masatsugu; Teramoto, Isao; Chan, Chim W; Idris, Zulkarnain Md; Kongere, James; Kagaya, Wataru; Kawamoto, Fumihiko; Asada, Ryoko; Isozumi, Rie; Kaneko, Akira

2018-02-07

Rapid diagnosis of malaria using acridine orange (AO) staining and a light microscope with a halogen lamp and interference filter was deployed in some malaria-endemic countries. However, it has not been widely adopted because: (1) the lamp was weak as an excitation light and the set-up did not work well under unstable power supply; and, (2) the staining of samples was frequently inconsistent. The halogen lamp was replaced by a low-cost, blue light-emitting diode (LED) lamp. Using a reformulated AO solution, the staining protocol was revised to make use of a concentration gradient instead of uniform staining. To evaluate this new AO diagnostic system, a pilot field study was conducted in the Lake Victoria basin in Kenya. Without staining failure, malaria infection status of about 100 samples was determined on-site per one microscopist per day, using the improved AO diagnostic system. The improved AO diagnosis had both higher overall sensitivity (46.1 vs 38.9%: p = 0.08) and specificity (99.0 vs 96.3%) than the Giemsa method (N = 1018), using PCR diagnosis as the standard. Consistent AO staining of thin blood films and rapid evaluation of malaria parasitaemia with the revised protocol produced superior results relative to the Giemsa method. This AO diagnostic system can be set up easily at low cost using an ordinary light microscope. It may supplement rapid diagnostic tests currently used in clinical settings in malaria-endemic countries, and may be considered as an inexpensive tool for case surveillance in malaria-eliminating countries.

Speech planning happens before speech execution: online reaction time methods in the study of apraxia of speech.

PubMed

Maas, Edwin; Mailend, Marja-Liisa

2012-10-01

The purpose of this article is to present an argument for the use of online reaction time (RT) methods to the study of apraxia of speech (AOS) and to review the existing small literature in this area and the contributions it has made to our fundamental understanding of speech planning (deficits) in AOS. Following a brief description of limitations of offline perceptual methods, we provide a narrative review of various types of RT paradigms from the (speech) motor programming and psycholinguistic literatures and their (thus far limited) application with AOS. On the basis of the review of the literature, we conclude that with careful consideration of potential challenges and caveats, RT approaches hold great promise to advance our understanding of AOS, in particular with respect to the speech planning processes that generate the speech signal before initiation. A deeper understanding of the nature and time course of speech planning and its disruptions in AOS may enhance diagnosis and treatment for AOS. Only a handful of published studies on apraxia of speech have used reaction time methods. However, these studies have provided deeper insight into speech planning impairments in AOS based on a variety of experimental paradigms.

Action observation with kinesthetic illusion can produce human motor plasticity.

PubMed

Nojima, Ippei; Koganemaru, Satoko; Kawamata, Toshio; Fukuyama, Hidenao; Mima, Tatsuya

2015-06-01

After watching sports, people often feel as if their sports skills might have been improved, even without any actual training. On some occasions, this motor skill learning through observation actually occurs. This phenomenon may be due to the fact that both action and action observation (AO) can activate shared cortical areas. However, the neural basis of performance gain through AO has not yet been fully clarified. In the present study, we used transcranial magnetic stimulation to investigate whether primary motor cortex (M1) plasticity is a physiological substrate of AO-induced performance gain and whether AO itself is sufficient to change motor performance. The excitability of M1, especially that of its intracortical excitatory circuit, was enhanced after and during AO with kinesthetic illusion but not in interventions without this illusion. Moreover, behavioral improvement occurred only after AO with kinesthetic illusion, and a significant correlation existed between the performance gain and the degree of illusion. Our findings indicated that kinesthetic illusion is an essential component of the motor learning and M1 plasticity induced by AO, and this insight may be useful for the strategic rehabilitation of stroke patients. © 2015 Federation of European Neuroscience Societies and John Wiley & Sons Ltd.

Objective age of acquisition norms for a set of 286 words in Russian: relationships with other psycholinguistic variables.

PubMed

Grigoriev, Andrei; Oshhepkov, Ivan

2013-12-01

Normative data on the objective age of acquisition (AoA) for 286 Russian words are presented in this article. In addition, correlations between the objective AoA and subjective ratings, name agreement, picture name agreement, imageability, familiarity, word frequency, and word length are provided, as are correlations between the objective AoA and two measures of exemplar dominance (exemplar generation frequency and the number of times an exemplar was named first). The correlations between the aforementioned variables are generally consistent with the correlations reported in other normative studies. The objective AoA data are highly correlated with the subjective AoA ratings, whereas the correlations between the objective AoA and other psycholinguistic variables are moderate. The correlations between the objective AoA of Russian words and similar data for other languages are moderately high. The complete word norms may be downloaded from supplementary material.

Compact adaptive optic-optical coherence tomography system

DOEpatents

Olivier, Scot S [Livermore, CA; Chen, Diana C [Fremont, CA; Jones, Steven M [Danville, CA; McNary, Sean M [Stockton, CA

2012-02-28

Badal Optometer and rotating cylinders are inserted in the AO-OCT to correct large spectacle aberrations such as myopia, hyperopic and astigmatism for ease of clinical use and reduction. Spherical mirrors in the sets of the telescope are rotated orthogonally to reduce aberrations and beam displacement caused by the scanners. This produces greatly reduced AO registration errors and improved AO performance to enable high order aberration correction in a patient eyes.

Compact adaptive optic-optical coherence tomography system

DOEpatents

Olivier, Scot S [Livermore, CA; Chen, Diana C [Fremont, CA; Jones, Steven M [Danville, CA; McNary, Sean M [Stockton, CA

2011-05-17

Badal Optometer and rotating cylinders are inserted in the AO-OCT to correct large spectacle aberrations such as myopia, hyperopic and astigmatism for ease of clinical use and reduction. Spherical mirrors in the sets of the telescope are rotated orthogonally to reduce aberrations and beam displacement caused by the scanners. This produces greatly reduced AO registration errors and improved AO performance to enable high order aberration correction in a patient eyes.

Elucidating the genetic basis of antioxidant status in lettuce (Lactuca sativa)

PubMed Central

Damerum, Annabelle; Selmes, Stacey L; Biggi, Gaia F; Clarkson, Graham JJ; Rothwell, Steve D; Truco, Maria José; Michelmore, Richard W; Hancock, Robert D; Shellcock, Connie; Chapman, Mark A; Taylor, Gail

2015-01-01

A diet rich in phytonutrients from fruit and vegetables has been acknowledged to afford protection against a range of human diseases, but many of the most popular vegetables are low in phytonutrients. Wild relatives of crops may contain allelic variation for genes determining the concentrations of these beneficial phytonutrients, and therefore understanding the genetic basis of this variation is important for breeding efforts to enhance nutritional quality. In this study, lettuce recombinant inbred lines, generated from a cross between wild and cultivated lettuce (Lactuca serriola and Lactuca sativa, respectively), were analysed for antioxidant (AO) potential and important phytonutrients including carotenoids, chlorophyll and phenolic compounds. When grown in two environments, 96 quantitative trait loci (QTL) were identified for these nutritional traits: 4 for AO potential, 2 for carotenoid content, 3 for total chlorophyll content and 87 for individual phenolic compounds (two per compound on average). Most often, the L. serriola alleles conferred an increase in total AOs and metabolites. Candidate genes underlying these QTL were identified by BLASTn searches; in several cases, these had functions suggesting involvement in phytonutrient biosynthetic pathways. Analysis of a QTL on linkage group 3, which accounted for >30% of the variation in AO potential, revealed several candidate genes encoding multiple MYB transcription factors which regulate flavonoid biosynthesis and flavanone 3-hydroxylase, an enzyme involved in the biosynthesis of the flavonoids quercetin and kaempferol, which are known to have powerful AO activity. Follow-up quantitative RT-PCR of these candidates revealed that 5 out of 10 genes investigated were significantly differentially expressed between the wild and cultivated parents, providing further evidence of their potential involvement in determining the contrasting phenotypes. These results offer exciting opportunities to improve the nutritional content and health benefits of lettuce through marker-assisted breeding. PMID:26640696

Elucidating the genetic basis of antioxidant status in lettuce (Lactuca sativa).

PubMed

Damerum, Annabelle; Selmes, Stacey L; Biggi, Gaia F; Clarkson, Graham Jj; Rothwell, Steve D; Truco, Maria José; Michelmore, Richard W; Hancock, Robert D; Shellcock, Connie; Chapman, Mark A; Taylor, Gail

2015-01-01

A diet rich in phytonutrients from fruit and vegetables has been acknowledged to afford protection against a range of human diseases, but many of the most popular vegetables are low in phytonutrients. Wild relatives of crops may contain allelic variation for genes determining the concentrations of these beneficial phytonutrients, and therefore understanding the genetic basis of this variation is important for breeding efforts to enhance nutritional quality. In this study, lettuce recombinant inbred lines, generated from a cross between wild and cultivated lettuce (Lactuca serriola and Lactuca sativa, respectively), were analysed for antioxidant (AO) potential and important phytonutrients including carotenoids, chlorophyll and phenolic compounds. When grown in two environments, 96 quantitative trait loci (QTL) were identified for these nutritional traits: 4 for AO potential, 2 for carotenoid content, 3 for total chlorophyll content and 87 for individual phenolic compounds (two per compound on average). Most often, the L. serriola alleles conferred an increase in total AOs and metabolites. Candidate genes underlying these QTL were identified by BLASTn searches; in several cases, these had functions suggesting involvement in phytonutrient biosynthetic pathways. Analysis of a QTL on linkage group 3, which accounted for >30% of the variation in AO potential, revealed several candidate genes encoding multiple MYB transcription factors which regulate flavonoid biosynthesis and flavanone 3-hydroxylase, an enzyme involved in the biosynthesis of the flavonoids quercetin and kaempferol, which are known to have powerful AO activity. Follow-up quantitative RT-PCR of these candidates revealed that 5 out of 10 genes investigated were significantly differentially expressed between the wild and cultivated parents, providing further evidence of their potential involvement in determining the contrasting phenotypes. These results offer exciting opportunities to improve the nutritional content and health benefits of lettuce through marker-assisted breeding.

Characteristics of Elastomer Seals Exposed to Space Environments

NASA Technical Reports Server (NTRS)

Daniels, Christopher C.; deGroh, Henry, III; Dunlap, Patrick H., Jr.; Finkbeiner, Joshua R.; Steinetz, Bruce M.; Bastrzyk, Marta B.; Oswald, Jay J.; Banks, Bruce A.; Dever, Joyce A.; Miller, Sharon K.;

Surgical adverse outcome reporting as part of routine clinical care.

PubMed

Kievit, J; Krukerink, M; Marang-van de Mheen, P J

2010-12-01

In The Netherlands, health professionals have created a doctor-driven standardised system to report and analyse adverse outcomes (AO). The aim is to improve healthcare by learning from past experiences. The key elements of this system are (1) an unequivocal definition of an adverse outcome, (2) appropriate contextual information and (3) a three-dimensional hierarchical classification system. First, to assess whether routine doctor-driven AO reporting is feasible. Second, to investigate how doctors can learn from AO reporting and analysis to improve the quality of care. Feasibility was assessed by how well doctors reported AO in the surgical department of a Dutch university hospital over a period of 9 years. AO incidence was analysed per patient subgroup and over time, in a time-trend analysis of three equal 3-year periods. AO were analysed case by case and statistically, to learn lessons from past events. In 19,907 surgical admissions, 9189 AOs were reported: one or more AO in 18.2% of admissions. On average, 55 lessons were learnt each year (in 4.3% of AO). More AO were reported in P3 than P1 (OR 1.39 (1.23-1.57)). Although minor AO increased, fatal AO decreased over time (OR 0.59 (0.45-0.77)). Doctor-driven AO reporting is shown to be feasible. Lessons can be learnt from case-by-case analyses of individual AO, as well as by statistical analysis of AO groups and subgroups (illustrated by time-trend analysis), thus contributing to the improvement of the quality of care. Moreover, by standardising AO reporting, data can be compared across departments or hospitals, to generate (confidential) mirror information for professionals cooperating in a peer-review setting.

Surgical adverse outcome reporting as part of routine clinical care

PubMed Central

Krukerink, M; Marang-van de Mheen, P J

2010-01-01

Background In The Netherlands, health professionals have created a doctor-driven standardised system to report and analyse adverse outcomes (AO). The aim is to improve healthcare by learning from past experiences. The key elements of this system are (1) an unequivocal definition of an adverse outcome, (2) appropriate contextual information and (3) a three-dimensional hierarchical classification system. Objectives First, to assess whether routine doctor-driven AO reporting is feasible. Second, to investigate how doctors can learn from AO reporting and analysis to improve the quality of care. Methods Feasibility was assessed by how well doctors reported AO in the surgical department of a Dutch university hospital over a period of 9 years. AO incidence was analysed per patient subgroup and over time, in a time-trend analysis of three equal 3-year periods. AO were analysed case by case and statistically, to learn lessons from past events. Results In 19 907 surgical admissions, 9189 AOs were reported: one or more AO in 18.2% of admissions. On average, 55 lessons were learnt each year (in 4.3% of AO). More AO were reported in P3 than P1 (OR 1.39 (1.23–1.57)). Although minor AO increased, fatal AO decreased over time (OR 0.59 (0.45–0.77)). Conclusions Doctor-driven AO reporting is shown to be feasible. Lessons can be learnt from case-by-case analyses of individual AO, as well as by statistical analysis of AO groups and subgroups (illustrated by time-trend analysis), thus contributing to the improvement of the quality of care. Moreover, by standardising AO reporting, data can be compared across departments or hospitals, to generate (confidential) mirror information for professionals cooperating in a peer-review setting. PMID:20430928

Auditory Perceptual Learning for Speech Perception Can be Enhanced by Audiovisual Training.

PubMed

Bernstein, Lynne E; Auer, Edward T; Eberhardt, Silvio P; Jiang, Jintao

2013-01-01

Speech perception under audiovisual (AV) conditions is well known to confer benefits to perception such as increased speed and accuracy. Here, we investigated how AV training might benefit or impede auditory perceptual learning of speech degraded by vocoding. In Experiments 1 and 3, participants learned paired associations between vocoded spoken nonsense words and nonsense pictures. In Experiment 1, paired-associates (PA) AV training of one group of participants was compared with audio-only (AO) training of another group. When tested under AO conditions, the AV-trained group was significantly more accurate than the AO-trained group. In addition, pre- and post-training AO forced-choice consonant identification with untrained nonsense words showed that AV-trained participants had learned significantly more than AO participants. The pattern of results pointed to their having learned at the level of the auditory phonetic features of the vocoded stimuli. Experiment 2, a no-training control with testing and re-testing on the AO consonant identification, showed that the controls were as accurate as the AO-trained participants in Experiment 1 but less accurate than the AV-trained participants. In Experiment 3, PA training alternated AV and AO conditions on a list-by-list basis within participants, and training was to criterion (92% correct). PA training with AO stimuli was reliably more effective than training with AV stimuli. We explain these discrepant results in terms of the so-called "reverse hierarchy theory" of perceptual learning and in terms of the diverse multisensory and unisensory processing resources available to speech perception. We propose that early AV speech integration can potentially impede auditory perceptual learning; but visual top-down access to relevant auditory features can promote auditory perceptual learning.

Auditory Perceptual Learning for Speech Perception Can be Enhanced by Audiovisual Training

PubMed Central

Bernstein, Lynne E.; Auer, Edward T.; Eberhardt, Silvio P.; Jiang, Jintao

2013-01-01

Speech perception under audiovisual (AV) conditions is well known to confer benefits to perception such as increased speed and accuracy. Here, we investigated how AV training might benefit or impede auditory perceptual learning of speech degraded by vocoding. In Experiments 1 and 3, participants learned paired associations between vocoded spoken nonsense words and nonsense pictures. In Experiment 1, paired-associates (PA) AV training of one group of participants was compared with audio-only (AO) training of another group. When tested under AO conditions, the AV-trained group was significantly more accurate than the AO-trained group. In addition, pre- and post-training AO forced-choice consonant identification with untrained nonsense words showed that AV-trained participants had learned significantly more than AO participants. The pattern of results pointed to their having learned at the level of the auditory phonetic features of the vocoded stimuli. Experiment 2, a no-training control with testing and re-testing on the AO consonant identification, showed that the controls were as accurate as the AO-trained participants in Experiment 1 but less accurate than the AV-trained participants. In Experiment 3, PA training alternated AV and AO conditions on a list-by-list basis within participants, and training was to criterion (92% correct). PA training with AO stimuli was reliably more effective than training with AV stimuli. We explain these discrepant results in terms of the so-called “reverse hierarchy theory” of perceptual learning and in terms of the diverse multisensory and unisensory processing resources available to speech perception. We propose that early AV speech integration can potentially impede auditory perceptual learning; but visual top-down access to relevant auditory features can promote auditory perceptual learning. PMID:23515520

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

PubMed

Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

2013-02-28

The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

Attractive electron-electron interactions within robust local fitting approximations.

PubMed

Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo

2013-06-30

An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric.

PubMed

Luenser, Arne; Schurkus, Henry F; Ochsenfeld, Christian

2017-04-11

A reformulation of the random phase approximation within the resolution-of-the-identity (RI) scheme is presented, that is competitive to canonical molecular orbital RI-RPA already for small- to medium-sized molecules. For electronically sparse systems drastic speedups due to the reduced scaling behavior compared to the molecular orbital formulation are demonstrated. Our reformulation is based on two ideas, which are independently useful: First, a Cholesky decomposition of density matrices that reduces the scaling with basis set size for a fixed-size molecule by one order, leading to massive performance improvements. Second, replacement of the overlap RI metric used in the original AO-RPA by an attenuated Coulomb metric. Accuracy is significantly improved compared to the overlap metric, while locality and sparsity of the integrals are retained, as is the effective linear scaling behavior.

Functional analysis of fructosyl-amino acid oxidases of Aspergillus oryzae.

PubMed

Akazawa, Shin-Ichi; Karino, Tetsuya; Yoshida, Nobuyuki; Katsuragi, Tohoru; Tani, Yoshiki

2004-10-01

Three active fractions of fructosyl-amino acid oxidase (FAOD-Ao1, -Ao2a, and -Ao2b) were isolated from Aspergillus oryzae strain RIB40. N-terminal and internal amino acid sequences of FAOD-Ao2a corresponded to those of FAOD-Ao2b, suggesting that these two isozymes were derived from the same protein. FAOD-Ao1 and -Ao2 were different in substrate specificity and subunit assembly; FAOD-Ao2 was active toward N(epsilon)-fructosyl N(alpha)-Z-lysine and fructosyl valine (Fru-Val), whereas FAOD-Ao1 was not active toward Fru-Val. The genes encoding the FAOD isozymes (i.e., FAOAo1 and FAOAo2) were cloned by PCR with an FAOD-specific primer set. The deduced amino acid sequences revealed that FAOD-Ao1 was 50% identical to FAOD-Ao2, and each isozyme had a peroxisome-targeting signal-1, indicating their localization in peroxisomes. The genes was expressed in Escherichia coli and rFaoAo2 showed the same characteristics as FAOD-Ao2, whereas rFaoAo1 was not active. FAOAo2 disruptant was obtained by using ptrA as a selective marker. Wild-type strain grew on the medium containing Fru-Val as the sole carbon and nitrogen sources, but strain Delta faoAo2 did not grow. Addition of glucose or (NH(4))(2)SO(4) to the Fru-Val medium did not affect the assimilation of Fru-Val by wild-type, indicating glucose and ammonium repressions did not occur in the expression of the FAOAo2 gene. Furthermore, conidia of the wild-type strain did not germinate on the medium containing Fru-Val and NaNO(2) as the sole carbon and nitrogen sources, respectively, suggesting that Fru-Val may also repress gene expression of nitrite reductase. These results indicated that FAOD is needed for utilization of fructosyl-amino acids as nitrogen sources in A. oryzae.

Aerobic Biodegradation Characteristic of Different Water-Soluble Azo Dyes.

PubMed

Sheng, Shixiong; Liu, Bo; Hou, Xiangyu; Wu, Bing; Yao, Fang; Ding, Xinchun; Huang, Lin

2017-12-26

This study investigated the biodegradation performance and characteristics of Sudan I and Acid Orange 7 (AO7) to improve the biological dye removal efficiency in wastewater and optimize the treatment process. The dyes with different water-solubility and similar molecular structure were biologically treated under aerobic condition in parallel continuous-flow mixed stirred reactors. The biophase analysis using microscopic examination suggested that the removal process of the two azo dyes is different. Removal of Sudan I was through biosorption, since it easily assembled and adsorbed on the surface of zoogloea due to its insolubility, while AO7 was biodegraded incompletely and bioconverted, the AO7 molecule was decomposed to benzene series and inorganic ions, since it could reach the interior area of zoogloea due to the low oxidation-reduction potential conditions and corresponding anaerobic microorganisms. The transformation of NH₃-N, SO₄ 2- together with the presence of tryptophan-like components confirm that AO7 can be decomposed to non-toxic products in an aerobic bioreactor. This study provides a theoretical basis for the use of biosorption or biodegradation mechanisms for the treatment of different azo dyes in wastewater.

Workshop on Discovery Lessons-Learned

NASA Technical Reports Server (NTRS)

Saunders, M. (Editor)

1995-01-01

As part of the Discovery Program's continuous improvement effort, a Discovery Program Lessons-Learned workshop was designed to review how well the Discovery Program is moving toward its goal of providing low-cost research opportunities to the planetary science community while ensuring continued U.S. leadership in solar system exploration. The principal focus of the workshop was on the recently completed Announcement of Opportunity (AO) cycle, but the program direction and program management were also open to comment. The objective of the workshop was to identify both the strengths and weaknesses of the process up to this point, with the goal of improving the process for the next AO cycle. The process for initializing the workshop was to solicit comments from the communities involved in the program and to use the feedback as the basis for establishing the workshop agenda. The following four sessions were developed after reviewing and synthesizing both the formal feedback received and informal feedback obtained during discussions with various participants: (1) Science and Return on Investment; (2) Technology vs. Risk; Mission Success and Other Factors; (3) Cost; and (4) AO.AO Process Changes and Program Management.

An Advanced Orbiting Systems Approach to Quality of Service in Space-Based Intelligent Communication Networks

NASA Technical Reports Server (NTRS)

Riha, Andrew P.

2005-01-01

As humans and robotic technologies are deployed in future constellation systems, differing traffic services will arise, e.g., realtime and non-realtime. In order to provide a quality of service framework that would allow humans and robotic technologies to interoperate over a wide and dynamic range of interactions, a method of classifying data as realtime or non-realtime is needed. In our paper, we present an approach that leverages the Consultative Committee for Space Data Systems (CCSDS) Advanced Orbiting Systems (AOS) data link protocol. Specifically, we redefine the AOS Transfer Frame Replay Flag in order to provide an automated store-and-forward approach on a per-service basis for use in the next-generation Interplanetary Network. In addition to addressing the problem of intermittent connectivity and associated services, we propose a follow-on methodology for prioritizing data through further modification of the AOS Transfer Frame.

Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates.

PubMed

Subotnik, Joseph E; Dutoi, Anthony D; Head-Gordon, Martin

2005-09-15

We present here an algorithm for computing stable, well-defined localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The algorithm is very fast, limited only by diagonalization of two matrices with dimension the size of the number of virtual orbitals. Furthermore, we require no more than quadratic (in the number of electrons) storage. The basic premise behind our algorithm is that one can decompose any given atomic-orbital (AO) vector space as a minimal basis space (which includes the occupied and valence virtual spaces) and a hard-virtual (HV) space (which includes everything else). The valence virtual space localizes easily with standard methods, while the hard-virtual space is constructed to be atom centered and automatically local. The orbitals presented here may be computed almost as quickly as projecting the AO basis onto the virtual space and are almost as local (according to orbital variance), while our orbitals are orthonormal (rather than redundant and nonorthogonal). We expect this algorithm to find use in local-correlation methods.

The redox state of the apoplast influences the acclimation of photosynthesis and leaf metabolism to changing irradiance

PubMed Central

Karpinska, Barbara; Zhang, Kaiming; Rasool, Brwa; Pastok, Daria; Morris, Jenny; Verrall, Susan R.; Hedley, Pete E.

2017-01-01

Abstract The redox state of the apoplast is largely determined by ascorbate oxidase (AO) activity. The influence of AO activity on leaf acclimation to changing irradiance was explored in wild‐type (WT) and transgenic tobacco (Nicotiana tobaccum) lines containing either high [pumpkin AO (PAO)] or low [tobacco AO (TAO)] AO activity at low [low light (LL); 250 μmol m−2 s−1] and high [high light (HL); 1600 μmol m−2 s−1] irradiance and following the transition from HL to LL. AO activities changed over the photoperiod, particularly in the PAO plants. AO activity had little effect on leaf ascorbate, which was significantly higher under HL than under LL. Apoplastic ascorbate/dehydroascorbate (DHA) ratios and threonate levels were modified by AO activity. Despite decreased levels of transcripts encoding ascorbate synthesis enzymes, leaf ascorbate increased over the first photoperiod following the transition from HL to LL, to much higher levels than LL‐grown plants. Photosynthesis rates were significantly higher in the TAO leaves than in WT or PAO plants grown under HL but not under LL. Sub‐sets of amino acids and fatty acids were lower in TAO and WT leaves than in the PAO plants under HL, and following the transition to LL. Light acclimation processes are therefore influenced by the apoplastic as well as chloroplastic redox state. PMID:28369975

Testing for a slope-based decoupling algorithm in a woofer-tweeter adaptive optics system.

PubMed

Cheng, Tao; Liu, WenJin; Yang, KangJian; He, Xin; Yang, Ping; Xu, Bing

2018-05-01

It is well known that using two or more deformable mirrors (DMs) can improve the compensation ability of an adaptive optics (AO) system. However, to keep the stability of an AO system, the correlation between the multiple DMs must be suppressed during the correction. In this paper, we proposed a slope-based decoupling algorithm to simultaneous control the multiple DMs. In order to examine the validity and practicality of this algorithm, a typical woofer-tweeter (W-T) AO system was set up. For the W-T system, a theory model was simulated and the results indicated in theory that the algorithm we presented can selectively make woofer and tweeter correct different spatial frequency aberration and suppress the cross coupling between the dual DMs. At the same time, the experimental results for the W-T AO system were consistent with the results of the simulation, which demonstrated in practice that this algorithm is practical for the AO system with dual DMs.

Neural abnormalities in early-onset and adolescence-onset conduct disorder.

PubMed

Passamonti, Luca; Fairchild, Graeme; Goodyer, Ian M; Hurford, Georgina; Hagan, Cindy C; Rowe, James B; Calder, Andrew J

2010-07-01

Conduct disorder (CD) is characterized by severe antisocial behavior that emerges in childhood (early-onset CD [EO-CD]) or adolescence (adolescence-onset CD [AO-CD]). Early-onset CD is proposed to have a neurodevelopmental basis, whereas AO-CD is thought to emerge owing to social mimicry of deviant peers. However, this developmental taxonomic theory is debated after reports of neuropsychological impairments in both CD subtypes. A critical, although unaddressed, issue is whether these subtypes present similar or distinct neurophysiological profiles. Hence, we investigated neurophysiological responses to emotional and neutral faces in regions associated with antisocial behavior (ie, the amygdala, ventromedial prefrontal cortex, insula, and orbitofrontal cortex) in individuals with EO-CD and AO-CD and in healthy control subjects. To investigate whether EO-CD and AO-CD subjects show neurophysiological abnormalities. Case-control study. Government research institute, university department. Seventy-five male adolescents and young adults aged 16 to 21 years, including 27 with EO-CD, 25 with AO-CD, and 23 healthy controls. Main Outcome Measure Neural activations measured by functional magnetic resonance imaging while participants viewed angry, sad, and neutral faces. Comparing angry vs neutral faces, participants with both CD subtypes displayed reduced responses in regions associated with antisocial behavior compared with controls; differences between the CD subtypes were not significant. Comparing each expression with fixation baseline revealed an abnormal (increased) amygdala response to neutral but not angry faces in both groups of CD relative to controls. For sad vs neutral faces, reduced amygdala activation was observed in EO-CD relative to AO-CD and control participants. Comparing each expression with fixation revealed hypoactive amygdala responses to sadness in individuals with EO-CD relative to AO-CD participants and controls. These findings were not accounted for by attention-deficit/hyperactivity disorder symptoms. Neurophysiological abnormalities are observed in both CD subtypes, contrary to the developmental taxonomic theory of CD. Additional amygdala hypofunction in relation to sad expressions might indicate why EO-CD is more severe and persistent than AO-CD.

Aerobic Biodegradation Characteristic of Different Water-Soluble Azo Dyes

PubMed Central

Sheng, Shixiong; Liu, Bo; Hou, Xiangyu; Wu, Bing; Yao, Fang; Ding, Xinchun; Huang, Lin

2017-01-01

This study investigated the biodegradation performance and characteristics of Sudan I and Acid Orange 7 (AO7) to improve the biological dye removal efficiency in wastewater and optimize the treatment process. The dyes with different water-solubility and similar molecular structure were biologically treated under aerobic condition in parallel continuous-flow mixed stirred reactors. The biophase analysis using microscopic examination suggested that the removal process of the two azo dyes is different. Removal of Sudan I was through biosorption, since it easily assembled and adsorbed on the surface of zoogloea due to its insolubility, while AO7 was biodegraded incompletely and bioconverted, the AO7 molecule was decomposed to benzene series and inorganic ions, since it could reach the interior area of zoogloea due to the low oxidation-reduction potential conditions and corresponding anaerobic microorganisms. The transformation of NH3-N, SO42− together with the presence of tryptophan-like components confirm that AO7 can be decomposed to non-toxic products in an aerobic bioreactor. This study provides a theoretical basis for the use of biosorption or biodegradation mechanisms for the treatment of different azo dyes in wastewater. PMID:29278390

Investigation on adaptive optics performance from propagation channel characterization with the small optical transponder

NASA Astrophysics Data System (ADS)

Petit, Cyril; Védrenne, Nicolas; Velluet, Marie Therese; Michau, Vincent; Artaud, Geraldine; Samain, Etienne; Toyoshima, Morio

2016-11-01

In order to address the high throughput requested for both downlink and uplink satellite to ground laser links, adaptive optics (AO) has become a key technology. While maturing, application of this technology for satellite to ground telecommunication, however, faces difficulties, such as higher bandwidth and optimal operation for a wide variety of atmospheric conditions (daytime and nighttime) with potentially low elevations that might severely affect wavefront sensing because of scintillation. To address these specificities, an accurate understanding of the origin of the perturbations is required, as well as operational validation of AO on real laser links. We report here on a low Earth orbiting (LEO) microsatellite to ground downlink with AO correction. We discuss propagation channel characterization based on Shack-Hartmann wavefront sensor (WFS) measurements. Fine modeling of the propagation channel is proposed based on multi-Gaussian model of turbulence profile. This model is then used to estimate the AO performance and validate the experimental results. While AO performance is limited by the experimental set-up, it proves to comply with expected performance and further interesting information on propagation channel is extracted. These results shall help dimensioning and operating AO systems for LEO to ground downlinks.

Adaptive Online Sequential ELM for Concept Drift Tackling

PubMed Central

Basaruddin, Chan

2016-01-01

A machine learning method needs to adapt to over time changes in the environment. Such changes are known as concept drift. In this paper, we propose concept drift tackling method as an enhancement of Online Sequential Extreme Learning Machine (OS-ELM) and Constructive Enhancement OS-ELM (CEOS-ELM) by adding adaptive capability for classification and regression problem. The scheme is named as adaptive OS-ELM (AOS-ELM). It is a single classifier scheme that works well to handle real drift, virtual drift, and hybrid drift. The AOS-ELM also works well for sudden drift and recurrent context change type. The scheme is a simple unified method implemented in simple lines of code. We evaluated AOS-ELM on regression and classification problem by using concept drift public data set (SEA and STAGGER) and other public data sets such as MNIST, USPS, and IDS. Experiments show that our method gives higher kappa value compared to the multiclassifier ELM ensemble. Even though AOS-ELM in practice does not need hidden nodes increase, we address some issues related to the increasing of the hidden nodes such as error condition and rank values. We propose taking the rank of the pseudoinverse matrix as an indicator parameter to detect “underfitting” condition. PMID:27594879

New sesquiterpenes, JBIR-27 and -28, isolated from a tunicate-derived fungus, Penicillium sp. SS080624SCf1.

PubMed

Motohashi, Keiichiro; Hashimoto, Junko; Inaba, Shigeki; Khan, Shams Tabrez; Komaki, Hisayuki; Nagai, Aya; Takagi, Motoki; Shin-ya, Kazuo

2009-05-01

In the course of our screening program for novel metabolites from tunicate-derived fungi, novel sesquiterpenoids, named JBIR-27 (1) and -28 (2), together with known sporogen-AO1 and phomenone, were isolated from the culture broth of Penicillium sp. SS080624SCf1. The structures of 1 and 2 were determined to be eremophilane analogs on the basis of extensive NMR and MS analyses. Sporogen-AO1, phomenone and 2 showed cytotoxicity against human cervical carcinoma cell line HeLa at IC(50) values of 8.3, 19 and 92 microM, respectively, whereas 1 was inactive at a concentration of 80 microM.

Formation of Supported Graphene Oxide: Evidence for Enolate Species.

PubMed

Novotny, Zbynek; Nguyen, Manh-Thuong; Netzer, Falko P; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Dohnálek, Zdenek

2018-04-18

Graphene oxides are promising materials for novel electronic devices or anchoring of the active sites for catalytic applications. Here we focus on understanding the atomic oxygen (AO) binding and mobility on different regions of graphene (Gr) on Ru(0001). Differences in the Gr/Ru lattices result in the superstructure, which offers an array of distinct adsorption sites. We employ scanning tunneling microscopy and density functional theory to map out the chemical identity and stability of prepared AO functionalities in different Gr regions. The AO diffusion is utilized to establish that in the regions that are close to the metal substrate the terminally bonded enolate groups are strongly preferred over bridge-bonded epoxy groups. No oxygen species are observed on the graphene regions that are far from the underlying Ru, indicating their low relative stability. This study provides a clear fundamental basis for understanding the local structural, electronic factors and C-Ru bond strengthening/weakening processes that affect the stability of enolate and epoxy species.

Applications of Adaptive Optics Scanning Laser Ophthalmoscopy

PubMed Central

Roorda, Austin

2010-01-01

Adaptive optics (AO) describes a set of tools to correct or control aberrations in any optical system. In the eye, AO allows for precise control of the ocular aberrations. If used to correct aberrations over a large pupil, for example, cellular level resolution in retinal images can be achieved. AO systems have been demonstrated for advanced ophthalmoscopy as well as for testing and/or improving vision. In fact, AO can be integrated to any ophthalmic instrument where the optics of the eye is involved, with a scope of applications ranging from phoropters to optical coherence tomography systems. In this paper, I discuss the applications and advantages of using AO in a specific system, the adaptive optics scanning laser ophthalmoscope, or AOSLO. Since the Borish award was, in part, awarded to me because of this effort, I felt it appropriate to select this as the topic for this paper. Furthermore, users of AOSLO continue to appreciate the benefits of the technology, some of which were not anticipated at the time of development, and so it is time to revisit this topic and summarize them in a single paper. PMID:20160657

Error Variability and the Differentiation between Apraxia of Speech and Aphasia with Phonemic Paraphasia

ERIC Educational Resources Information Center

Haley, Katarina L.; Jacks, Adam; Cunningham, Kevin T.

2013-01-01

Purpose: This study was conducted to evaluate the clinical utility of error variability for differentiating between apraxia of speech (AOS) and aphasia with phonemic paraphasia. Method: Participants were 32 individuals with aphasia after left cerebral injury. Diagnostic groups were formed on the basis of operationalized measures of recognized…

Peculiarities of Forming a Multiband Transmission Function Based on Multifrequency Acousto-Optic Diffraction

NASA Astrophysics Data System (ADS)

Proklov, V. V.; Rezvov, Yu. G.

2018-01-01

An analytical solution for the transmission function of noncoherent wideband radiation is obtained under acousto-optic (AO) filtering using a discrete set of monochromatic AO waves with a small spectral overlap. We studied characteristics of the AO transformation of a continuous spectrum of noncoherent radiation into a given set of discrete narrow bands of spectral transmission by excitation of a discrete set of sound frequencies. We carried out the analysis of transmission functions of individual channels taking into account a partial overlap of their spectra and possible intermodulation distortions. It is shown that a stationary value of the root-mean-square light power is found at the electronic output due to the photoelectric transformation and detecting diffracted light. Based on this, a necessary stationary, multiband, and nearly equidistant transmission function of a device can be formed by using a relevant spectrum of acoustic excitation. Peculiarities of this way of forming the multiband transmission function are revealed: the limitation of diffraction efficiency for an individual channel, the possibility of decoupling side lobes of adjacent channels, etc. A multiband acousto-optic filter (MAOF) was simulated that was based on a paratellurite monocrystal (TeO2), which was previously used for experimental optical encoding. The theoretical and experimental results are in gratifying agreement.

Physiological control of a rotary blood pump with selectable therapeutic options: control of pulsatility gradient.

PubMed

Arndt, Andreas; Nüsser, Peter; Graichen, Kurt; Müller, Johannes; Lampe, Bernhard

2008-10-01

A control strategy for rotary blood pumps meeting different user-selectable control objectives is proposed: maximum support with the highest feasible flow rate versus medium support with maximum ventricular washout and controlled opening of the aortic valve (AoV). A pulsatility index (PI) is calculated from the pressure difference, which is deduced from the axial thrust measured by the magnetic bearing of the pump. The gradient of PI with respect to pump speed (GPI) is estimated via online system identification. The outer loop of a cascaded controller regulates GPI to a reference value satisfying the selected control objective. The inner loop controls the PI to a reference value set by the outer loop. Adverse pumping states such as suction and regurgitation can be detected on the basis of the GPI estimates and corrected by the controller. A lumped-parameter computer model of the assisted circulation was used to simulate variations of ventricular contractility, pulmonary venous pressure, and aortic pressure. The performance of the outer control loop was demonstrated by transitions between the two control modes. Fast reaction of the inner loop was tested by stepwise reduction of venous return. For maximum support, a low PI was maintained without inducing ventricular collapse. For maximum washout, the pump worked at a high PI in the transition region between the opening and the permanently closed AoV. The cascaded control of GPI and PI is able to meet different control objectives and is worth testing in vitro and in vivo.

Creating a blended learning module in an online master study programme in oncology.

PubMed

Mayer, Benjamin; Ring, Christina; Muche, Rainer; Rothenbacher, Dietrich; Schmidt-Strassburger, Uta

2015-01-01

The medical faculty of Ulm University has launched the postgraduate master online study programme Advanced Oncology (AO) in 2010. We describe the challenges in developing an e-learning module using the example of a medical biometry course, focusing the implementation of the course material and our single-loop learning experience after the first students have finished and evaluated the lecture. Programme participants are qualified medical doctors and researchers in biomedical areas related to the field of oncology. The study programme provides the majority of lectures online via didactic videos accompanied by one-week attendance seminars. Supplementary learning materials include review articles, supportive reading material, multiple choice questions, and exercises for each unit. Lecture evaluations based on specific questions concerning learning environment and information learned, each measured on a five-point Likert scale. Lecture videos were implemented following the classical triad of the didactic process, using oncological examples from practice to teach. The online tutorial support offered to students was hardly used, thus we enhanced faculty presence during the face-to-face seminars. Lecture evaluations improved after revising the learning material on the basis of the first AO student cohort's comments. Developing and implementing an online study programme is challenging with respect of maximizing the information students learn due to limited opportunities for personal contact between lecturers and students. A more direct interaction of lecturers and students in a blended learning setting outperforms a mere web-based contact in terms of learning advantage and students' satisfaction, especially for complex methodological content.

Fluorescent scanning laser ophthalmoscopy for cellular resolution in vivo mouse retinal imaging: benefits and drawbacks of implementing adaptive optics (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zhang, Pengfei; Goswami, Mayank; Pugh, Edward N.; Zawadzki, Robert J.

2016-03-01

Scanning Laser Ophthalmoscopy (SLO) is a very important imaging tool in ophthalmology research. By combing with Adaptive Optics (AO) technique, AO-SLO can correct for ocular aberrations resulting in cellular level resolution, allowing longitudinal studies of single cells morphology in the living eyes. The numerical aperture (NA) sets the optical resolution that can be achieve in the "classical" imaging systems. Mouse eye has more than twice NA of the human eye, thus offering theoretically higher resolution. However, in most SLO based imaging systems the imaging beam size at mouse pupil sets the NA of that instrument, while most of the AO-SLO systems use almost the full NA of the mouse eye. In this report, we first simulated the theoretical resolution that can be achieved in vivo for different imaging beam sizes (different NA), assumingtwo cases: no aberrations and aberrations based on published mouse ocular wavefront data. Then we imaged mouse retinas with our custom build SLO system using different beam sizes to compare these results with theory. Further experiments include comparison of the SLO and AO-SLO systems for imaging different type of fluorescently labeled cells (microglia, ganglion, photoreceptors, etc.). By comparing those results and taking into account systems complexity and ease of use, the benefits and drawbacks of two imaging systems will be discussed.

On Target Localization Using Combined RSS and AoA Measurements

PubMed Central

Beko, Marko; Dinis, Rui

2018-01-01

This work revises existing solutions for a problem of target localization in wireless sensor networks (WSNs), utilizing integrated measurements, namely received signal strength (RSS) and angle of arrival (AoA). The problem of RSS/AoA-based target localization became very popular in the research community recently, owing to its great applicability potential and relatively low implementation cost. Therefore, here, a comprehensive study of the state-of-the-art (SoA) solutions and their detailed analysis is presented. The beginning of this work starts by considering the SoA approaches based on convex relaxation techniques (more computationally complex in general), and it goes through other (less computationally complex) approaches, as well, such as the ones based on the generalized trust region sub-problems framework and linear least squares. Furthermore, a detailed analysis of the computational complexity of each solution is reviewed. Furthermore, an extensive set of simulation results is presented. Finally, the main conclusions are summarized, and a set of future aspects and trends that might be interesting for future research in this area is identified. PMID:29671832

MO-A-BRD-01: An Investigation of the Dynamic Response of a Novel Acousto-Optic Liquid Crystal Detector for Full-Field Transmission Ultrasound Breast Imaging

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

Rosenfield, J.R.; La Riviere, P.J.; Sandhu, J.S.

Purpose: To characterize the dynamic response of a novel acousto-optic (AO) liquid crystal detector for high-resolution transmission ultrasound breast imaging. Transient and steady-state lesion contrast were investigated to identify optimal transducer settings for our prototype imaging system consistent with the FDA limits of 1 W/cm{sup 2} and 50 J/cm{sup 2} on the incident acoustic intensity and the transmitted acoustic energy flux density. Methods: We have developed a full-field transmission ultrasound breast imaging system that uses monochromatic plane-wave illumination to acquire projection images of the compressed breast. The acoustic intensity transmitted through the breast is converted into a visual image bymore » a proprietary liquid crystal detector operating on the basis of the AO effect. The dynamic response of the AO detector in the absence of an imaged breast was recorded by a CCD camera as a function of the acoustic field intensity and the detector exposure time. Additionally, a stereotactic needle biopsy breast phantom was used to investigate the change in opaque lesion contrast with increasing exposure time for a range of incident acoustic field intensities. Results: Using transducer voltages between 0.3 V and 0.8 V and exposure times of 3 minutes, a unique one-to-one mapping of incident acoustic intensity to steady-state optical brightness in the AO detector was observed. A transfer curve mapping acoustic intensity to steady-state optical brightness shows a high-contrast region analogous to the linear portion of the Hurter-Driffield curves of radiography. Using transducer voltages between 1 V and 1.75 V and exposure times of 90 s, the lesion contrast study demonstrated increasing lesion contrast with increasing breast exposure time and acoustic field intensity. Lesion-to-background contrast on the order of 0.80 was observed. Conclusion: Maximal lesion contrast in our prototype system can be obtained using the highest acoustic field intensity and the longest breast exposure time allowable under FDA standards. Department of Defense (DOD) Breast Cancer Research Program IDEA Award W81XWH-11-1-0332; National Institutes of Health (NIH) Grant T32 EB002103-21 from the National Institute of Biomedical Imaging and Bioengineering (NIBIB)« less

Space Flight Experiments to Measure Polymer Erosion and Contamination on Spacecraft

NASA Technical Reports Server (NTRS)

Lillis, Maura C.; Youngstrom, Erica E.; Marx, Laura M.; Hammerstrom, Anne M.; Finefrock, Katherine D.; Youngstrom, Christiane A.; Kaminski, Carolyn; Fine, Elizabeth S.; Hunt, Patricia K.; deGroh, Kim K.

2002-01-01

Atomic oxygen erosion and silicone contamination are serious issues that could damage or destroy spacecraft components after orbiting for an extended period of time, such as on a space station or satellite. An experiment, the Polymer Erosion And Contamination Experiment (PEACE) will be conducted to study the effects of atomic oxygen (AO) erosion and silicone contamination, and it will provide information and contribute to a solution for these problems. PEACE will fly 43 different polymer materials that will be analyzed for AO erosion effects through two techniques: mass loss measurement and recession depth measurement. Pinhole cameras will provide information about the arrival direction of AO, and silicone contamination pinhole cameras will identify the source of silicone contamination on a spacecraft. All experimental hardware will be passively exposed to AO for up to two weeks in the actual space environment when it flies in the bay of a space shuttle. A second set of the PEACE Polymers is being exposed to the space environment for erosion yield determination as part of a second experiment, Materials International Space Station Experiment (MISSE). MISSE is a collaboration between several federal agencies and aerospace companies. During a space walk on August 16, 2001, MISSE was attached to the outside of the International Space Station (ISS) during an extravehicular activity (EVA), where it began its exposure to AO for approximately 1.5 years. The PEACE polymers, therefore, will be analyzed after both short-term and long-term AO exposures for a more complete study of AO effects.

Proposed Multiconjugate Adaptive Optics Experiment at Lick Observatory

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

Bauman, B J; Gavel, D T; Flath, L M

2001-08-15

While the theory behind design of multiconjugate adaptive optics (MCAO) systems is growing, there is still a paucity of experience building and testing such instruments. We propose using the Lick adaptive optics (AO) system as a basis for demonstrating the feasibility/workability of MCAO systems, testing underlying assumptions, and experimenting with different approaches to solving MCAO system issues.

SCExAO: the most complete instrument to characterize exoplanets and stellar environments

NASA Astrophysics Data System (ADS)

Lozi, Julien; Guyon, Olivier; Jovanovic, Nemanja; Singh, Garima; Doughty, Danielle; Pathak, Prashant; Goebel, Sean; Kudo, Tomoyuki

2015-12-01

The Subaru Coronagraphic Extreme Adaptive Optics (SCExAO) instrument, currently under development for the Subaru Telescope, optimally combines state-of-the-art technologies to directly study exoplanets and stellar environments at the diffraction limit, both in visible and infrared light (0.6 to 2.4 um). The instrument already includes an ultra-fast visible pyramid wavefront sensor operating at 3.5 kHz, a 2k-actuator deformable mirror, a set of optimal coronagraphs that can work as close as 1 l/D, a low-order wavefront sensor, a high-speed speckle control, and two visible interferometric modules, VAMPIRES and FIRST. Stability of the wavefront correction has already been demonstrated on sky, and SCExAO is already producing scientific results. After the integration of the Integral Field Spectrograph (IFS) CHARIS and a Microwave Kinetic Inductance Detector (MKID) in 2016, SCExAO will be one of the most powerful and effective tools for characterizing exoplanets and disks.

Comparison of fundamental and wideband harmonic contrast imaging of liver tumors.

PubMed

Forsberg, F; Liu, J B; Chiou, H J; Rawool, N M; Parker, L; Goldberg, B B

2000-03-01

Wideband harmonic imaging (with phase inversion for improved tissue suppression) was compared to fundamental imaging in vivo. Four woodchucks with naturally occurring liver tumors were injected with Imagent (Alliance Pharmaceutical Corp., San Diego, CA). Randomized combinations of dose (0.05, 0.2 and 0.4 ml/kg) and acoustic output power (AO; 5, 25 and 63% or MI < or = 0.9) were imaged in gray scale using a Sonoline Elegra scanner (Siemens Medical Systems, Issaquah, WA). Tumor vascularity, conspicuity and contrast enhancement were rated by three independent observers. Imagent produced marked tumor enhancement and improved depiction of neovascularity at all dosages and AO settings in both modes. Tumor vascularity and enhancement correlated with mode, dose and AO (P < 0.002). Fundamental imaging produced more enhancement (P < 0.05), but tumor vascularity and conspicuity were best appreciated in harmonic mode (P < 0.05). Under the conditions studied here, the best approach was wideband harmonic imaging with 0.2 ml/kg of Imagent at an AO of 25%.

Functional Characterization of Alternate Optimal Solutions of Escherichia coli's Transcriptional and Translational Machinery

PubMed Central

Thiele, Ines; Fleming, Ronan M.T.; Bordbar, Aarash; Schellenberger, Jan; Palsson, Bernhard Ø.

2010-01-01

Abstract The constraint-based reconstruction and analysis approach has recently been extended to describe Escherichia coli's transcriptional and translational machinery. Here, we introduce the concept of reaction coupling to represent the dependency between protein synthesis and utilization. These coupling constraints lead to a significant contraction of the feasible set of steady-state fluxes. The subset of alternate optimal solutions (AOS) consistent with maximal ribosome production was calculated. The majority of transcriptional and translational reactions were active for all of these AOS, showing that the network has a low degree of redundancy. Furthermore, all calculated AOS contained the qualitative expression of at least 92% of the known essential genes. Principal component analysis of AOS demonstrated that energy currencies (ATP, GTP, and phosphate) dominate the network's capability to produce ribosomes. Additionally, we identified regulatory control points of the network, which include the transcription reactions of σ70 (RpoD) as well as that of a degradosome component (Rne) and of tRNA charging (ValS). These reactions contribute significant variance among AOS. These results show that constraint-based modeling can be applied to gain insight into the systemic properties of E. coli's transcriptional and translational machinery. PMID:20483314

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Optical and Scanning Electron Microscopy of the Materials International Space Station Experiment (MISSE) Spacecraft Silicone Experiment

NASA Technical Reports Server (NTRS)

Hung, Ching-cheh; de Groh, Kim K.; Banks, Bruce A.

2012-01-01

Under a microscope, atomic oxygen (AO) exposed silicone surfaces are crazed and seen as "islands" separated by numerous crack lines, much analogous to mud-tile cracks. This research characterized and compared the degree of AO degradation of silicones by analyzing optical microscope images of samples exposed to low Earth orbit (LEO) AO as part of the Spacecraft Silicone Experiment. The Spacecraft Silicone Experiment consisted of eight DC 93-500 silicone samples exposed to eight different AO fluence levels (ranged from 1.46 to 8.43 10(exp 21) atoms/sq cm) during two different Materials International Space Station Experiment (MISSE) missions. Image analysis software was used to analyze images taken using a digital camera. To describe the morphological degradation of each AO exposed flight sample, three different parameters were selected and estimated: (1) average area of islands was determined and found to be in the 1000 to 3100 sq mm range; (2) total length of crack lines per unit area of the sample surface were determined and found to be in the range of 27 to 59 mm of crack length per sq mm of sample surface; and (3) the fraction of sample surface area that is occupied by crack lines was determined and found to be in the 25 to 56 percent range. In addition, average crack width can be estimated from crack length and crack area measurements and was calculated to be about 10 mm. Among the parameters studied, the fraction of sample surface area that is occupied by crack lines is believed to be most useful in characterizing the degree of silicone conversion to silicates by AO because its value steadily increases with increasing fluence over the entire fluence range. A series of SEM images from the eight samples exposed to different AO fluences suggest a complex sequence of surface stress due to surface shrinkage and crack formation, followed by re-distribution of stress and shrinking rate on the sample surface. Energy dispersive spectra (EDS) indicated that upon AO exposure, carbon content on the surface decreased relatively quickly at the beginning, to 32 percent of the pristine value for the least exposed sample in this set of experiments (1.46 10(exp 21) atoms/sq cm), but then decreased slowly, to 22 percent of the pristine value for the most exposed sample in this set of experiment (8.43 10(exp 21) atoms/sq cm). The oxygen content appears to increase at a slower rate. The least and most AO exposed samples were, respectively, 52 and 150 percent above the pristine values. The silicone samples with the greater AO exposure (7.75 10(exp 21) atoms/sq cm and higher) appear to have a surface layer which contains SiO2 with perhaps small amounts of unreacted silicone, CO and CO2 sealed inside.

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

Papajak, Ewa; Truhlar, Donald G.

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the “aug” basis sets yields the “jul”,more » “jun”, “may”, “apr”, etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

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

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/ormore » second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/Lα two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol-1. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol-1.

Use of bedside ultrasound to assess degree of dehydration in children with gastroenteritis.

PubMed

Chen, Lei; Hsiao, Allen; Langhan, Melissa; Riera, Antonio; Santucci, Karen A

2010-10-01

Prospectively identifying children with significant dehydration from gastroenteritis is difficult in acute care settings. Previous work by our group has shown that bedside ultrasound (US) measurement of the inferior vena cava (IVC) and the aorta (Ao) diameter ratio is correlated with intravascular volume. This study was designed to validate the use of this method in the prospective identification of children with dehydration by investigating whether the IVC/Ao ratio correlated with dehydration in children with acute gastroenteritis. Another objective was to investigate the interrater reliability of the IVC/Ao measurements. A prospective observational study was carried out in a pediatric emergency department (PED) between November 2007 and June 2009. Children with acute gastroenteritis were enrolled as subjects. A pair of investigators obtained transverse images of the IVC and Ao using bedside US. The ratio of IVC and Ao diameters (IVC/Ao) was calculated. Subjects were asked to return after resolution of symptoms. The difference between the convalescent weight and ill weight was used to calculate the degree of dehydration. Greater than or equal to 5% difference was judged to be significant. Linear regression was performed with dehydration as the dependent variable and the IVC/Ao as the independent variable. Pearson's correlation coefficient was calculated to assess the degree of agreement between observers. A total of 112 subjects were enrolled. Seventy-one subjects (63%) completed follow-up. Twenty-eight subjects (39%) had significant dehydration. The linear regression model resulted in an R² value of 0.21 (p < 0.001) and a slope (B) of 0.11 (95% confidence interval [CI] = 0.08 to 0.14). An IVC/Ao cutoff of 0.8 produced a sensitivity of 86% and a specificity of 56% for the diagnosis of significant dehydration. Forty-eight paired measurements of IVC/Ao ratios were made. The Pearson correlation coefficient was 0.76.   In this pilot study the ratio of IVC to Ao diameters, as measured by bedside US, was a marginally accurate measurement of acute weight loss in children with dehydration from gastroenteritis. The technique demonstrated good interrater reliability. © 2010 by the Society for Academic Emergency Medicine.

Investigation on asymmetric flow over a blunt-nose slender body at high angle of attack

NASA Astrophysics Data System (ADS)

Zhongyang, Qi; Yankui, Wang; Lei, Wang; Qian, Li

2017-12-01

The asymmetric vortices over a blunt-nose slender body are investigated experimentally and numerically at a high angle of attack (AoA, α = 50°) and a Reynolds number of Re D = 1.54 × 105 on the basis of an incoming free-stream velocity and diameter (D) of the model. A micro-perturbation in the form of a hemispherical protrusion with a radius of r = 0.012D is introduced and attached on the nose of the slender body to control the behavior of the asymmetric vortices. Given the predominant role of micro perturbation in the asymmetric vortex pattern, a square wave, which is singly periodic, is observed for side-force variation by setting the circumferential angle (θ) of the micro perturbation from 0° to 360°. The asymmetric vortex pattern and the corresponding side force are manageable and highly dependent on the location of perturbation. The flow structure over the blunt-nose slender body is clarified by building a physical model of asymmetric vortex flow structure in a regular state at a high AoA (α = 50°). This model is divided into several regions by flow structure development along the model body-axis, i.e., inception region at x/D ≤ 3.0, triple-vortex region at 3.0 ≤ x/D ≤ 6.0, four-vortex region at 6.0 ≤ x/D ≤ 8.5, and five-vortex region at 8.5 ≤ x/D ≤ 12. The model reveals a complicated multi-vortex system. The associated pressure distributions and flow characteristics are discussed in detail.

Analysis of 213 currently used rehabilitation protocols in foot and ankle fractures.

PubMed

Pfeifer, Christian G; Grechenig, Stephan; Frankewycz, Borys; Ernstberger, Antonio; Nerlich, Michael; Krutsch, Werner

2015-10-01

Fractures of the ankle, hind- and midfoot are amongst the five most common fractures. Besides initial operative or non-operative treatment, rehabilitation of the patients plays a crucial role for fracture union and long term functional outcome. Limited evidence is available with regard to what a rehabilitation regimen should include and what guidelines should be in place for the initial clinical course of these patients. This study therefore investigated the current rehabilitation concepts after fractures of the ankle, hind- and midfoot. Written rehabilitation protocols provided by orthopedic and trauma surgery institutions in terms of recommendations for weight bearing, range of motion (ROM), physiotherapy and choice of orthosis were screened and analysed. All protocols for lateral ankle fractures type AO 44A1, AO 44B1 and AO 44C1, for calcaneal fractures and fractures of the metatarsal as well as other not specific were included. Descriptive analysis was carried out and statistical analysis applied where appropriate. 209 rehabilitation protocols for ankle fractures type AO 44B1 and AO 44C1, 98 for AO 44A1, 193 for metatarsal fractures, 142 for calcaneal fractures, 107 for 5(th) metatarsal base fractures and 70 for 5(th) metatarsal Jones fractures were evaluated. The mean time recommended for orthosis treatment was 6.04 (SD 0.04) weeks. While the majority of protocols showed a trend towards increased weight bearing and increased ROM over time, the best consensus was noted for weight bearing recommendations. Our study shows that there exists a huge variability in rehabilitation of fractures of the ankle-, hind- and midfoot. This may be contributed to a lack of consensus (e.g. missing publication of guidelines), individualized patient care (e.g. in fragility fractures) or lack of specialization. This study might serve as basis for prospective randomized controlled trials in order to optimize rehabilitation for these common fractures. Copyright © 2015 Elsevier Ltd. All rights reserved.

Substituting Both the N-Terminal and "Cord" Regions of a Xylanase from Aspergillus oryzae to Improve Its Temperature Characteristics.

PubMed

Li, Chuang; Li, Jianfang; Wang, Rui; Li, Xueqing; Li, Jinping; Deng, Chao; Wu, Minchen

2018-02-06

To improve the temperature characteristics of AoXyn11A, a mesophilic glycoside hydrolase family (GHF) 11 xylanase from Aspergillus oryzae CICC40186, its N-terminal and "cord" regions were selected to be substituted by means of the computer-aided analysis and calculation. In brief, one mutant, named ATX11A 41 , possessing the lowest root-mean-square deviation (RMSD) value was designed based on the molecular dynamics (MD) simulation by substituting the N-terminal 41 amino acids of AoXyn11A with the corresponding 42 ones of pXYL11, a thermophilic GHF11 xylanase from Thermobifida fusca. On the basis of the primary structure alignment of pXYL11 with ATX11A 41 (or AoXyn11A), another mutant, named ATX11A 41/cord , was designed by substituting the cord region ( 93 GTYNPGSGG 101 ) of ATX11A 41 with the corresponding one ( 93 GTYRPTG 99 ) of pXYL11. Both mutant-encoding genes, ATx11A 41 and ATx11A 41/cord , were constructed as designed theoretically by a megaprimer PCR technique and were expressed in Pichia pastoris GS115. The specific activities of recombinant (re) AoXyn11A, ATX11A 41 , and ATX11A 41/cord were 2916.7, 2667.6, and 2457.0 U/mg, respectively. The analysis of temperature characteristics displayed that the temperature optimum (T opt ) of reATX11A 41 or reATX11A 41/cord was 65 °C, which was 15 °C higher than that of reAoXyn11A. The thermal inactivation half-life (t 1/2 ) values of reATX11A 41 and reATX11A 41/cord at 60 °C were 55 and 83 min, respectively, whereas that of reAoXyn11A was only 18 min at 50 °C. The melting temperature (T m ) values of reAoXyn11A, reATX11A 41 , and reATX11A 41/cord were 54.2, 66.7, and 71.9 °C, respectively. In conclusion, the above findings indicated that the substitution of both the N-terminal and cord regions of a mesophilic AoXyn11A greatly contributed to its improved temperature characteristics.

A specific affinity reagent to distinguish aldehyde dehydrogenases and oxidases. Enzymes catalyzing aldehyde oxidation in an adult moth

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

Tasayco, M.L.; Prestwich, G.D.

1990-02-25

Aldehyde dehydrogenase (ALDH) and oxidase (AO) enzymes from the tissue extracts of male and female tobacco budworm moth (Heliothis virescens) were identified after electrophoretic protein separation. AO activity was visualized using formazan- or horseradish peroxidase-mediated staining coupled to the AO-catalyzed oxidation of benzaldehyde. A set of six soluble AO enzymes with isoelectric points from pI 4.6 to 5.3 were detected primarily in the antennal extracts. Partially purified antennal AO enzymes also oxidized both (Z)-9-tetradecenal and (Z)-11-hexadecenal, the two major pheromone components of this moth. ALDH activity was detected using a tritium-labeled affinity reagent based on a known irreversible inhibitor ofmore » this enzyme. This labeled vinyl ketone, (3H)(Z)-1,11-hexadecadien-3-one, was synthesized and used to covalently modify the soluble ALDH enzymes from tissue extracts. Molecular subunits of potential ALDH enzymes were visualized in the fluorescence autoradiograms of sodium dodecyl sulfate-polyacrylamide gel electrophoresis-separated proteins of the antenna, head, and leg tissues. Covalent modification of these protein subunits decreased specifically in the presence of excess pheromone aldehyde or benzaldehyde. Labeled vinyl ketones are thus novel tools for the identification of molecular subunits of ALDH enzymes.« less

Diversity in global gene expression and morphology across a watercress (Nasturtium officinale R. Br.) germplasm collection: first steps to breeding

PubMed Central

Payne, Adrienne C.; Clarkson, Graham J.J.; Rothwell, Steve; Taylor, Gail

2015-01-01

Watercress (Nasturtium officinale R. Br.) is a nutrient intense, leafy crop that is consumed raw or in soups across the globe, but for which, currently no genomic resources or breeding programme exists. Promising morphological, biochemical and functional genomic variation was identified for the first time in a newly established watercress germplasm collection, consisting of 48 watercress accessions sourced from contrasting global locations. Stem length, stem diameter and anti-oxidant (AO) potential varied across the accessions. This variation was used to identify three extreme contrasting accessions for further analysis. Variation in global gene expression was investigated using an Affymetrix Arabidopsis ATH1 microarray gene chip, using the commercial control (C), an accession selected for dwarf phenotype with a high AO potential (dwarfAO, called ‘Boldrewood’) and one with high AO potential alone. A set of transcripts significantly differentially expressed between these three accessions, were identified, including transcripts involved in the regulation of growth and development and those involved in secondary metabolism. In particular, when differential gene expression was compared between C and dwarfAO, the dwarfAO was characterised by increased expression of genes encoding glucosinolates, which are known precursors of phenethyl isothiocyanate, linked to the anti-carcinogenic effects well-documented in watercress. This study provides the first analysis of natural variation across the watercress genome and has identified important underpinning information for future breeding for enhanced anti-carcinogenic properties and morphology traits in this nutrient-intense crop. PMID:26504575

Integrated Process for Production of Galangal Acetate, the "Wasabi-Like" Spicy Compound, and Analysis of Essential Oils of Rhizoma Alpinia officinarum (Hance) Farw.

PubMed

Lin, Li-Yun; Shen, Kun-Hung; Yeh, Xiang-Yü; Huang, Bou-Yü; Wang, Hui-Er; Chen, Kuan-Chou; Peng, Robert Y

2016-06-01

Rhizoma Alpinia officinarum (Hance) Farw, Zingiberaceae (AO), a ginger family herb exhibiting stimulant and a carminative bioactivity, is widely used in European and Asian countries as spicy condiment and medicinal uses. Allyl isothiocyanate (AITC) is the main pungent taste of native Wasabi (Wasabia japonica). The cytotoxicity of AITC has been implicated in thymus, adrenals, and white blood cells. Considering food safety, apparently a safer substitute for wasabi is worthy commercialized. Previously, we found AO crude paste to be rather feasible for use as a "Wasabi-substitute" in fresh meat and cold salads. A process linking cold ethyl acetate (EtAc) extraction with silica gel adsorption and reversed phase high-performance liquid chromatography (RP-HPLC) (mobile phase, 75% methanol) was used to isolate galangal acetate, the Wasabi-like taste constituent. AO contained abundant galangal acetate (3.84 ± 0.07%) compared to A. galangal (0.57 ± 0.16%), and as already confirmed by thin layer chromatography (TLC), gas chromatography (GC)/mass spectrometry (MS)/MS and Nuclear Magnetic Resonance Spectroscopy (NMR), galangal acetate was particularly thermally labile. The steam distilled essential oil (SDEO) of AO (0.14% on wet basis) contained 80 compounds (number of component, %): monoterpene hydrocarbon (21, 13.83%); oxygenated monoterpene (17, 27.08%); sesquiterpene hydrocarbon (20, 31.03%), and oxygenated sesquiterpene (20, 21.85%), respectively. However, no spicy wasabi-like constituent remained in SDEO. Alternatively, n-hexane, EtAc, and methanol extracts of AO all showed potent DPPH- and superoxide anion-scavenging activity. Conclusively, SDEO although contains 80 volatiles, galangal acetate is absent due to thermal instability. Galangal acetate exhibits pleasant "Wasabi-like taste" for which we have successively developed an integrated process for mass production. © 2016 Institute of Food Technologists®

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

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

Peng, Bo; Kowalski, Karol

The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition ofmore » the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.« less

Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations.

PubMed

Peng, Bo; Kowalski, Karol

2017-09-12

The representation and storage of two-electron integral tensors are vital in large-scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this work, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of the atomic basis set, N b , ranging from ∼100 up to ∼2,000, the observed numerical scaling of our implementation shows [Formula: see text] versus [Formula: see text] cost of performing single CD on the two-electron integral tensor in most of the other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic orbital (AO) two-electron integral tensor from [Formula: see text] to [Formula: see text] with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled cluster formalism employing single and double excitations (CCSD) on several benchmark systems including the C 60 molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10 -4 to 10 -3 to give acceptable compromise between efficiency and accuracy.

Age of acquisition persists as the main factor in picture naming when cumulative word frequency and frequency trajectory are controlled.

PubMed

Pérez, Miguel A

2007-01-01

The aim of this study was to address the effect of objective age of acquisition (AoA) on picture-naming latencies when different measures of frequency (cumulative and adult word frequency) and frequency trajectory are taken into account. A total of 80 Spanish participants named a set of 178 pictures. Several multiple regression analyses assessed the influence of AoA, word frequency, frequency trajectory, object familiarity, name agreement, image agreement, image variability, name length, and orthographic neighbourhood density on naming times. The results revealed that AoA is the main predictor of picture-naming times. Cumulative frequency and adult word frequency (written or spoken) appeared as important factors in picture naming, but frequency trajectory and object familiarity did not. Other significant variables were image agreement, image variability, and neighbourhood density. These results (a) provide additional evidence of the predictive power of AoA in naming times independent of word-frequency and (b) suggest that image variability and neighbourhood density should also be taken into account in models of lexical production.

SU-F-J-113: Multi-Atlas Based Automatic Organ Segmentation for Lung Radiotherapy Planning

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

Kim, J; Han, J; Ailawadi, S

Purpose: Normal organ segmentation is one time-consuming and labor-intensive step for lung radiotherapy treatment planning. The aim of this study is to evaluate the performance of a multi-atlas based segmentation approach for automatic organs at risk (OAR) delineation. Methods: Fifteen Lung stereotactic body radiation therapy patients were randomly selected. Planning CT images and OAR contours of the heart - HT, aorta - AO, vena cava - VC, pulmonary trunk - PT, and esophagus – ES were exported and used as reference and atlas sets. For automatic organ delineation for a given target CT, 1) all atlas sets were deformably warpedmore » to the target CT, 2) the deformed sets were accumulated and normalized to produce organ probability density (OPD) maps, and 3) the OPD maps were converted to contours via image thresholding. Optimal threshold for each organ was empirically determined by comparing the auto-segmented contours against their respective reference contours. The delineated results were evaluated by measuring contour similarity metrics: DICE, mean distance (MD), and true detection rate (TD), where DICE=(intersection volume/sum of two volumes) and TD = {1.0 - (false positive + false negative)/2.0}. Diffeomorphic Demons algorithm was employed for CT-CT deformable image registrations. Results: Optimal thresholds were determined to be 0.53 for HT, 0.38 for AO, 0.28 for PT, 0.43 for VC, and 0.31 for ES. The mean similarity metrics (DICE[%], MD[mm], TD[%]) were (88, 3.2, 89) for HT, (79, 3.2, 82) for AO, (75, 2.7, 77) for PT, (68, 3.4, 73) for VC, and (51,2.7, 60) for ES. Conclusion: The investigated multi-atlas based approach produced reliable segmentations for the organs with large and relatively clear boundaries (HT and AO). However, the detection of small and narrow organs with diffused boundaries (ES) were challenging. Sophisticated atlas selection and multi-atlas fusion algorithms may further improve the quality of segmentations.« less

Correlation consistent basis sets for the atoms In–Xe

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

Mahler, Andrew; Wilson, Angela K., E-mail: akwilson@unt.edu

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

Increasing the field of view of adaptive optics scanning laser ophthalmoscopy.

PubMed

Laslandes, Marie; Salas, Matthias; Hitzenberger, Christoph K; Pircher, Michael

2017-11-01

An adaptive optics scanning laser ophthalmoscope (AO-SLO) set-up with two deformable mirrors (DM) is presented. It allows high resolution imaging of the retina on a 4°×4° field of view (FoV), considering a 7 mm pupil diameter at the entrance of the eye. Imaging on such a FoV, which is larger compared to classical AO-SLO instruments, is allowed by the use of the two DMs. The first DM is located in a plane that is conjugated to the pupil of the eye and corrects for aberrations that are constant in the FoV. The second DM is conjugated to a plane that is located ∼0.7 mm anterior to the retina. This DM corrects for anisoplanatism effects within the FoV. The control of the DMs is performed by combining the classical AO technique, using a Shack-Hartmann wave-front sensor, and sensorless AO, which uses a criterion characterizing the image quality. The retinas of four healthy volunteers were imaged in-vivo with the developed instrument. In order to assess the performance of the set-up and to demonstrate the benefits of the 2 DM configuration, the acquired images were compared with images taken in conventional conditions, on a smaller FoV and with only one DM. Moreover, an image of a larger patch of the retina was obtained by stitching of 9 images acquired with a 4°×4° FoV, resulting in a total FoV of 10°×10°. Finally, different retinal layers were imaged by shifting the focal plane.

Velocity, aerobic power and metabolic cost of whole body and arms only front crawl swimming at various stroke rates.

PubMed

Morris, Kirstin S; Osborne, Mark A; Shephard, Megan E; Skinner, Tina L; Jenkins, David G

2016-05-01

Stroke rate (SR) has not been considered in previous research examining the relative roles of the limbs in front-crawl performance. This study compared velocity, aerobic power ([Formula: see text]) and metabolic cost (C) between whole body (WB) and arms only (AO) front-crawl swimming across various intensities while controlling SR. Twenty Australian national swimmers performed six 200 m front-crawl efforts under two conditions: (1) WB swimming and, (2) AO swimming. Participants completed the 200 m trials under three SR conditions: "low" (22-26 stroke-cycles min(-1)), "moderate" (30-34 stroke-cycles min(-1) and "high" (38-42 stroke-cycles min(-1)). [Formula: see text] was continuously measured, with C, velocity, SR, and kick rate calculated for each effort. Regardless of the SR condition and sex, AO velocity was consistently lower than WB velocity by ~11.0 % (p < 0.01). AO [Formula: see text] was lower than WB [Formula: see text] at all SR conditions for females (p < 0.01) and at the "high" SR for males (p < 0.01). C did not differ between WB and AO at any SR for both sexes (p > 0.01). When C was expressed as a function of velocity, WB and AO regression equations differed for males (p = 0.01) but not for females (p = 0.087). Kick rate increased as SR increased (p < 0.01), though the kick-to-stroke rate ratio remained constant. Elite swimmers gain ~11 % in velocity from their kick and, when used in conjunction with the arm stroke at the swimmers' preferred frequency, the metabolic cost of WB and AO swimming is the same. Coaches should consider these results when prescribing AO sets if their intention is to reduce the metabolic load.

A new Huffmanela species, H. schouteni sp. n. (Nematoda: Trichosomoididae) from flying fishes in Curaçao.

PubMed

Moravec, F; Campbell, B G

1991-01-01

A new nematode species, Huffmanela schouteni sp. n., has been established on the basis of its egg morphology and biological characters (adult nematodes are unknown). The dark-shelled eggs of this histozoic parasite occur in masses in the abdominal cavity, serose covers of internal organs and in the liver of the flying fishes Hirundichthys affinis Günther (type host) and Cypselurus cyanopterus Cuvier et Valenciennes in Curaçao. The eggs of H. schouteni sp. n. differ from those in other congeneric species mainly in the absence of small spines on the surface of the transparent envelope enclosing the egg proper, measurements (size of eggs 0.069-0.075 x 0.027-0.030 mm) and their localization in the host. A key to Huffmanela species based on egg morphology has been provided.

Structural and Functional Components of the Skate Sensory Organ Ampullae of Lorenzini.

PubMed

Zhang, Xing; Xia, Ke; Lin, Lei; Zhang, Fuming; Yu, Yanlei; St Ange, Kalib; Han, Xiaorui; Edsinger, Eric; Sohn, Joel; Linhardt, Robert J

2018-05-09

The skate, a cartilaginous fish related to sharks and rays, possesses a unique electrosensitive sensory organ known as the ampullae of Lorenzini (AoL). This organ is responsible for the detection of weak electric field changes caused by the muscle contractions of their prey. While keratan sulfate (KS) is believed to be a component of a jelly that fills this sensory organ and has been credited with its high proton conductivity, modern analytical methods have not been applied to its characterization. Surprisingly, total glycosaminoglycan (GAG) analysis demonstrates that the KS from skate jelly is extraordinarily pure, containing no other GAGs. This KS had a molecular weight of 20 to 30 kDa, consisting primarily of N-linked KS comprised mostly of a monosulfated disaccharide repeating unit, →3) Gal (1→4) GlcNAc6S (1→. Proteomic analysis of AoL jelly suggests that transferrin, keratin, and mucin serve as KS core proteins. Actin and tropomyosin are responsible for assembling the macrostructure of the jelly, and parvalbumin α-like protein and calreticulin regulate calcium and potassium channels involved in the transduction of the electrical signal, once conducted down the AoL by the jelly, serving as the molecular basis for electroreception.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

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

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Effect of platelet-rich fibrin on frequency of alveolar osteitis following mandibular third molar surgery: a double-blinded randomized clinical trial.

PubMed

Eshghpour, Majid; Dastmalchi, Parisa; Nekooei, Amir Hossein; Nejat, AmirHossein

2014-08-01

To evaluate the effectiveness of platelet-rich fibrin (PRF) in preventing the development of alveolar osteitis (AO). In a double-blinded study, patients with bilateral impacted mandibular third molars underwent surgical extractions, with one socket receiving PRF and the other one serving as a control. The surgeon and patient were unaware of the study or control side. The predictor variable was the PRF application and was categorized as PRF and non-PRF. The outcome variable was the development of AO during the first postoperative week. Other study variables included age, gender, smoking status, irrigation volume, extraction difficulty, surgeon experience, and number of anesthetic cartridges. Data were analyzed using χ(2) and t tests, with the significance level set at a P value less than .05. Seventy-eight patients (mean age, 25 yr) underwent 156 impacted third molar surgeries. The overall frequency of AO was 14.74% for all surgeries. The frequency of AO in the PRF group was significantly lower than in the non-PRF group (odds ratio = 0.44; P < .05). Based on the results of the present study, PRF application may decrease the risk of AO development after mandibular third molar surgery. Copyright © 2014 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Sea-level history of past interglacial periods: New evidence from uranium-series dating of corals from Curaçao, Leeward Antilles islands

USGS Publications Warehouse

Muhs, Daniel R.; Pandolfi, John M.; Simmons, Kathleen R.; Schumann, R. Randall

2012-01-01

Curaçao has reef terraces with the potential to provide sea-level histories of interglacial periods. Ages of the Hato (upper) unit of the “Lower Terrace” indicate that this reef dates to the last interglacial period, Marine Isotope Stage (MIS) 5.5. On Curaçao, this high sea stand lasted at least 8000 yr (~ 126 to ~ 118 ka). Elevations and age of this reef show that late Quaternary uplift rates on Curaçao are low, 0.026–0.054 m/ka, consistent with its tectonic setting. Ages of ~ 200 ka for corals from the older Cortalein unit of the Lower Terrace correlate this reef to MIS 7, with paleo-sea level estimates ranging from − 3.3 m to + 2.3 m. The estimates are in agreement with those for MIS 7 made from other localities and indicate that the penultimate interglacial period was a time of significant warmth, on a par with the present interglacial period. The ~ 400 ka (MIS 11) Middle Terrace I on Curaçao, dated by others, may have formed from a paleo-sea level of + 8.3 to + 10.0 m, or (less likely) + 17 m to + 20 m. The lower estimates are conservative compared to previous studies, but still require major ice sheet loss from Greenland and Antarctica.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Kinematic and kinetic improvements associated with action observation facilitated learning of the power clean in Australian footballers.

PubMed

Sakadjian, Alex; Panchuk, Derek; Pearce, Alan J

2014-06-01

This study investigated the effectiveness of action observation (AO) on facilitating learning of the power clean technique (kinematics) compared with traditional strength coaching methods and whether improvements in performance (kinetics) were associated with an improvement in lifting technique. Fifteen subjects (age, 20.9 ± 2.3 years) with no experience in performing the power clean exercise attended 12 training and testing sessions over a 4-week period. Subjects were assigned to 2 matched groups, based on preintervention power clean performance and performed 3 sets of 5 repetitions of the power clean exercise at each training session. Subjects in the traditional coaching group (TC; n = 7) received the standard coaching feedback (verbal cues and physical practice), whereas subjects in the AO group (n = 8) received similar verbal coaching cues and physical practice but also observed a video of a skilled model before performing each set. Kinematic data were collected from video recordings of subjects who were fitted with joint center markings during testing, whereas kinetic data were collected from a weightlifting analyzer attached to the barbell. Subjects were tested before intervention, at the end of weeks 2 and 3, and at after intervention at the end of week 4. Faster improvements (3%) were observed in power clean technique with AO-facilitated learning in the first week and performance improvements (mean peak power of the subject's 15 repetitions) over time were significant (p < 0.001). In addition, performance improvement was significantly associated (R = 0.215) with technique improvements. In conclusion, AO combined with verbal coaching and physical practice of the power clean exercise resulted in significantly faster technique improvements and improvement in performance compared with traditional coaching methods.

Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets enable the use of the resolution-of-the-identity (RI) approximation in post Hartree-Fock methods - as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theory. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently on medium-sized molecules containing lanthanides.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Sequential Adaptive Multi-Modality Target Detection and Classification Using Physics Based Models

DTIC Science & Technology

2006-09-01

estimation," R. Raghuram, R. Raich and A.O. Hero, IEEE Intl. Conf. on Acoustics, Speech , and Signal Processing, Toulouse France, June 2006, <http...can then be solved using off-the-shelf classifiers such as radial basis functions, SVM, or kNN classifier structures. When applied to mine detection we...stage waveform selection for adaptive resource constrained state estimation," 2006 IEEE Intl. Conf. on Acoustics, Speech , and Signal Processing

Aero-Optics Measurement System for the AEDC Aero-Optics Test Facility

DTIC Science & Technology

1991-02-01

Pulse Energy Statistics , 150 Pulses ........................................ 41 AEDC-TR-90-20 APPENDIXES A. Optical Performance of Heated Windows...hypersonic wind tunnel, where the requisite extensive statistical database can be developed in a cost- and time-effective manner. Ground testing...At the present time at AEDC, measured AO parameter statistics are derived from sets of image-spot recordings with a set containing as many as 150

Inverse association linking serum levels of potential antioxidant vitamins with C-reactive protein levels using a novel analytical approach.

PubMed

Cheng, Hui G; Alshaarawy, Omayma; Cantave, Marven D; Anthony, James C

2016-10-01

Exposures to antioxidants (AO) are associated with levels of C-reactive protein (CRP), but the pattern of evidence is mixed, due in part to studying each potential AO, one at a time, when multiple AO exposures might affect CRP levels. By studying multiple AO via a composite indicator approach, we estimate the degree to which serum CRP level is associated with serum AO level. Standardised field survey protocols for the US National Health and Nutrition Examination Survey (NHANES) 2003-2006 yielded nationally representative cross-sectional samples of adults aged 20 years and older (n 8841). NHANES latex-enhanced nephelometry quantified serum CRP levels. Liquid chromatography quantified serum concentrations of vitamins A, E and C and carotenoids. Using structural equations, we regressed CRP level on AO levels, and derived a summary estimate for a composite of these potential antioxidants (CPA), with covariates held constant. The association linking CPA with CRP was inverse, stronger for slightly elevated CRP (1·8≤CRP<10 mg/l; slope= -1·08; 95 % CI -1·39, -0·77) and weaker for highly elevated CRP (≥10 mg/l; slope= -0·52; 95 % CI -0·68, -0·35), with little change when covariates were added. Vitamins A and C, as well as lutein+zeaxanthin, were prominent contributors to the composite. In these cross-sectional data studied via a composite indicator approach, the CPA level and the CRP level were inversely related. The stage is set for more confirmatory longitudinal or intervention research on multiple vitamins. The composite indicator approach might be most useful in epidemiology when several exposure constructs are too weakly inter-correlated to be studied via formal measurement models for underlying latent dimensions.

Development of a rapid assay to detect the dinoflagellate Amyloodinium ocellatum using loop-mediated isothermal amplification (LAMP).

PubMed

Picón-Camacho, Sara M; Thompson, William P; Blaylock, Reginald B; Lotz, Jeffrey M

2013-09-23

Amyloodinium ocellatum is a highly pathogenic dinoflagellate parasite with global distribution that causes high mortalities in the culture of tropical and sub-tropical marine and estuarine fishes. Diagnosis typically occurs through gross examination following the onset of morbidity, at which point treatment is of limited benefit. In the present study, a new molecular diagnostic tool for the rapid detection of A. ocellatum (AO) was developed using the loop-mediated isothermal amplification method (LAMP). The AO-LAMP assay designed is highly specific using a set of four primers - two outer and two inner primers targeting six different regions on the 5' end of the Small Subunit rDNA region (SSU rDNA) of A. ocellatum. The AO-LAMP assay, optimized for 25-30 min at 62°C, amplified the DNA from A. ocellatum extracted from both water and gill tissue samples and did not amplify DNA from four closely related dinoflagellate sp ecies. The detection limit of the AO-LAMP assay was 10 fg, exceptionally higher than the conventional PCR (1 pg). In addition, the standardized AO-LAMP assay was capable of detecting single tomonts and trophonts; the assay was not affected by the presence of possible inhibitory substances present in environmental water samples or gill samples. The AO-LAMP assay developed in the present study provides a novel useful tool for the simple, rapid and sensitive detection of A. ocellatum in water and gill tissue samples, which could assist in the early detection and improved control of A. ocellatum infections in aquaculture systems. Copyright © 2013 Elsevier B.V. All rights reserved.

Does arterial hypertension influence the onset of Huntington's disease?

PubMed Central

Fullaondo, Asier; Alkorta-Aranburu, Gorka; García-Barcina, María; Roos, Raymund A. C.; Hjermind, Lena E.; Frontali, Marina; Reilmann, Ralf; Rickards, Hugh; Zubiaga, Ana M.; Aguirre, Ana

2018-01-01

Huntington’s disease (HD) age of onset (AO) is mainly determined by the length of the CAG repeat expansion in the huntingtin gene. The remaining AO variability has been attributed to other little-known factors. A factor that has been associated with other neurodegenerative diseases is arterial hypertension (AHT). The aim of this study is to evaluate the contribution of AHT to the AO of HD. We used data from a cohort of 630 European HD patients with adult onset collected by the REGISTRY project of the European Huntington’s Disease Network. Multiple linear regression and ANOVA, controlling for the CAG repeat number of the expanded allele (CAGexp) of each patient, were performed to assess the association between the AHT condition and the AO of the motor symptoms (mAO). The results showed a significant association between AHT and mAO, especially when we only considered the patients diagnosed with AHT prior to manifesting any HD signs (pre-HD AHT). Remarkably, despite the low number of cases, those patients developed motor symptoms 5–8 years later than normotensive patients in the most frequent CAGexp range (40–44). AHT is an age-related condition and consequently, the age of the patient at the time of data collection could be a confounder variable. However, given that most pre-HD AHT patients included in our study had started treatment with antihypertensive drugs prior to the onset of HD, and that antihypertensive drugs have been suggested to confer a neuroprotective effect in other neurodegenerative diseases, raises the interest in elucidating the impact of AHT and/or AHT treatment in HD age of onset in further studies. A confirmation of our results in a larger sample set would open the possibility to significantly improve HD management. PMID:29791508

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Manipulation of motivating operations and use of a script-fading procedure to teach mands for location to children with language delays.

PubMed

Howlett, Melissa A; Sidener, Tina M; Progar, Patrick R; Sidener, David W

2011-01-01

The effects of contriving motivating operations (MOs) and script fading on the acquisition of the mand "Where's [object]?" were evaluated in 2 boys with language delays. During each session, trials were alternated in which high-preference items were present (abolishing operation [AO] trials) or missing (establishing operation [EO] trials) from their typical locations. Both participants learned to mand during EO trials and not to mand during AO trials during training. Generalization of manding was demonstrated across novel instructors, stimuli, and settings and maintained 3 to 4 weeks following the intervention.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Designing Effective Undergraduate Research Experiences

NASA Astrophysics Data System (ADS)

Severson, S.

2010-12-01

I present a model for designing student research internships that is informed by the best practices of the Center for Adaptive Optics (CfAO) Professional Development Program. The dual strands of the CfAO education program include: the preparation of early-career scientists and engineers in effective teaching; and changing the learning experiences of students (e.g., undergraduate interns) through inquiry-based "teaching laboratories." This paper will focus on the carry-over of these ideas into the design of laboratory research internships such as the CfAO Mainland internship program as well as NSF REU (Research Experiences for Undergraduates) and senior-thesis or "capstone" research programs. Key ideas in maximizing student learning outcomes and generating productive research during internships include: defining explicit content, scientific process, and attitudinal goals for the project; assessment of student prior knowledge and experience, then following up with formative assessment throughout the project; setting reasonable goals with timetables and addressing motivation; and giving students ownership of the research by implementing aspects of the inquiry process within the internship.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Symptom dimensions and subgroups in childhood-onset schizophrenia.

PubMed

Craddock, Kirsten E S; Zhou, Xueping; Liu, Siyuan; Gochman, Peter; Dickinson, Dwight; Rapoport, Judith L

2017-11-13

This study investigated symptom dimensions and subgroups in the National Institute of Mental Health (NIMH) childhood-onset schizophrenia (COS) cohort and their similarities to adult-onset schizophrenia (AOS) literature. Scores from the Scales for the Assessment of Positive and Negative Symptoms (SAPS & SANS) from 125 COS patients were assessed for fit with previously established symptom dimensions from AOS literature using confirmatory factor analysis (CFA). K-means cluster analysis of each individual's scores on the best fitting set of dimensions was used to form patient clusters, which were then compared using demographic and clinical data. CFA showed the SAPS & SANS data was well suited to a 2-dimension solution, including positive and negative dimensions, out of five well established models. Cluster analysis identified three patient groups characterized by different dimension scores: (1) low scores on both dimensions, (2) high negative, low positive scores, and (3) high scores on both dimensions. These groups had different Full scale IQ, Children's Global Assessment Scale (CGAS) scores, ages of onset, and prevalence of some co-morbid behavior disorders (all p<3.57E-03). Our analysis found distinct symptom-based subgroups within the NIMH COS cohort using an established AOS symptom structure. These findings confirm the heterogeneity of COS and were generally consistent with AOS literature. Published by Elsevier B.V.

'Getting back to normal': the added value of an art-based programme in promoting 'recovery' for common but chronic mental health problems.

PubMed

Makin, Sally; Gask, Linda

2012-03-01

OBJECTIVES. The aim of this project was to explore the added value of participation in an Arts on Prescription (AoP) programme to aid the process of recovery in people with common but chronic mental health problems that have already undergone a psychological 'talking'-based therapy. METHODS. The study utilized qualitative in-depth interviews with 15 clients with persistent anxiety and depression who had attended an 'AoP' service and had previously received psychological therapy. RESULTS and discussion. Attending AoP aided the process of recovery, which was perceived by participants as 'returning to normality' through enjoying life again, returning to previous activities, setting goals and stopping dwelling on the past. Most were positive about the benefits they had previously gained from talking therapies. However, these alone were not perceived as having been sufficient to achieve recovery. The AoP offered some specific opportunities in this regard, mediated by the therapeutic and effect of absorption in an activity, the specific creative potential of art, and the social aspects of attending the programme. CONCLUSIONS. For some people who experience persistent or relapsing common mental health problems, participation in an arts-based programme provides 'added value' in aiding recovery in ways not facilitated by talking therapies alone.

AO Distal Radius Fracture Classification: Global Perspective on Observer Agreement.

PubMed

Jayakumar, Prakash; Teunis, Teun; Giménez, Beatriz Bravo; Verstreken, Frederik; Di Mascio, Livio; Jupiter, Jesse B

2017-02-01

Background  The primary objective of this study was to test interobserver reliability when classifying fractures by consensus by AO types and groups among a large international group of surgeons. Secondarily, we assessed the difference in inter- and intraobserver agreement of the AO classification in relation to geographical location, level of training, and subspecialty. Methods  A randomized set of radiographic and computed tomographic images from a consecutive series of 96 distal radius fractures (DRFs), treated between October 2010 and April 2013, was classified using an electronic web-based portal by an invited group of participants on two occasions. Results  Interobserver reliability was substantial when classifying AO type A fractures but fair and moderate for type B and C fractures, respectively. No difference was observed by location, except for an apparent difference between participants from India and Australia classifying type B fractures. No statistically significant associations were observed comparing interobserver agreement by level of training and no differences were shown comparing subspecialties. Intra-rater reproducibility was "substantial" for fracture types and "fair" for fracture groups with no difference accounting for location, training level, or specialty. Conclusion  Improved definition of reliability and reproducibility of this classification may be achieved using large international groups of raters, empowering decision making on which system to utilize. Level of Evidence  Level III.

AO Distal Radius Fracture Classification: Global Perspective on Observer Agreement

PubMed Central

Jayakumar, Prakash; Teunis, Teun; Giménez, Beatriz Bravo; Verstreken, Frederik; Di Mascio, Livio; Jupiter, Jesse B.

2016-01-01

Background The primary objective of this study was to test interobserver reliability when classifying fractures by consensus by AO types and groups among a large international group of surgeons. Secondarily, we assessed the difference in inter- and intraobserver agreement of the AO classification in relation to geographical location, level of training, and subspecialty. Methods A randomized set of radiographic and computed tomographic images from a consecutive series of 96 distal radius fractures (DRFs), treated between October 2010 and April 2013, was classified using an electronic web-based portal by an invited group of participants on two occasions. Results Interobserver reliability was substantial when classifying AO type A fractures but fair and moderate for type B and C fractures, respectively. No difference was observed by location, except for an apparent difference between participants from India and Australia classifying type B fractures. No statistically significant associations were observed comparing interobserver agreement by level of training and no differences were shown comparing subspecialties. Intra-rater reproducibility was “substantial” for fracture types and “fair” for fracture groups with no difference accounting for location, training level, or specialty. Conclusion Improved definition of reliability and reproducibility of this classification may be achieved using large international groups of raters, empowering decision making on which system to utilize. Level of Evidence Level III PMID:28119795

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

PubMed

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures

NASA Astrophysics Data System (ADS)

Papior, Nick R.; Calogero, Gaetano; Brandbyge, Mads

2018-06-01

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C60). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Grating-based real-time smart optics for biomedicine and communications

NASA Astrophysics Data System (ADS)

Yaqoob, Zahid

Novel photonic systems are proposed and experimentally validated using active as well as passive wavelength dispersive optical devices in unique fashions to solve important system level application problems in biomedicine and laser communications. Specifically for the first time are proposed, high dynamic range variable optical attenuators (VOAs) using bulk acousto-optics (AO). These AO-based architectures have excellent characteristics such as high laser damage threshold (e.g., 1 Watt CW laser power operations), large (e.g., >40 dB) dynamic range, and microsecond domain attenuation setting speed. The demonstrated architectures show potentials for compact, low static insertion loss, and low power VOA designs for wavelength division multiplexed (WDM) fiber-optic communication networks and high speed photonic signal processing for optical and radio frequency (RF) radar and electronic warfare (EW). Acoustic diffraction of light in isotropic media has been manipulated to design and demonstrate on a proof-of-principle basis, the first bulk AO-based optical coherence tomography (OCT) system for high-resolution sub-surface tissue diagnostics. As opposed to the current OCT systems that use mechanical means to generate optical delays, both free-space as well as fiber-optic AO-based OCT systems utilize unique electronically-controlled acousto-optically switched no-moving parts optical delay lines and therefore promise microsecond speed OCT data acquisition rates. The proposed OCT systems also feature high (e.g., >100 MHz) intermediate frequency for low 1/f noise heterodyne detection. For the first time, two agile laser beam steering schemes that are members of a new beam steering technology known as Multiplexed-Optical Scanner Technology (MOST) are theoretically investigated and experimentally demonstrated. The new scanner technologies are based on wavelength and space manipulations and possess remarkable features such as a no-moving parts fast (e.g., microseconds domain or less) beam switching speed option, large (e.g., several centimeters) scanner apertures for high-resolution scans, and large (e.g., >10°) angular scans in more than one dimensions. These incredible features make these scanners excellent candidates for high-end applications. Specifically discussed and experimentally analyzed for the first time are novel MOST-based systems for agile free-space lasercom links, internal and external cavity scanning biomedical probes, and high-speed optical data handling such as barcode scanners. In addition, a novel low sidelobe wavelength selection filter based on a single bulk crystal acousto-optic tunable filter device is theoretically analyzed and experimentally demonstrated showing its versatility as a scanner control fiber-optic component for interfacing with the proposed wavelength based optical scanners. In conclusion, this thesis has shown how powerful photonic systems can be realized via novel architectures using active and passive wavelength sensitive optics leading to advanced solutions for the biomedical and laser communications research communities.

Automated Segmentation of High-Resolution Photospheric Images of Active Regions

NASA Astrophysics Data System (ADS)

Yang, Meng; Tian, Yu; Rao, Changhui

2018-02-01

Due to the development of ground-based, large-aperture solar telescopes with adaptive optics (AO) resulting in increasing resolving ability, more accurate sunspot identifications and characterizations are required. In this article, we have developed a set of automated segmentation methods for high-resolution solar photospheric images. Firstly, a local-intensity-clustering level-set method is applied to roughly separate solar granulation and sunspots. Then reinitialization-free level-set evolution is adopted to adjust the boundaries of the photospheric patch; an adaptive intensity threshold is used to discriminate between umbra and penumbra; light bridges are selected according to their regional properties from candidates produced by morphological operations. The proposed method is applied to the solar high-resolution TiO 705.7-nm images taken by the 151-element AO system and Ground-Layer Adaptive Optics prototype system at the 1-m New Vacuum Solar Telescope of the Yunnan Observatory. Experimental results show that the method achieves satisfactory robustness and efficiency with low computational cost on high-resolution images. The method could also be applied to full-disk images, and the calculated sunspot areas correlate well with the data given by the National Oceanic and Atmospheric Administration (NOAA).

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Does chlorhexidine prevent dry socket?

PubMed

Richards, Derek

2012-01-01

The BBO (Bibliografia Brasileira de Odontologia), Biomed Central, Cochrane Library, Directory of Open Access Journals, LILACS, Open-J-Gate, OpenSIGLE, PubMed, Sabinet and Science-Direct databases were searched. Articles were selected for review from the search results on the basis of their compliance with the broad inclusion criteria: relevant to the review question; and prospective two-arm (or more) clinical study. The primary outcome measure was the incidence of AO reported at the patient level. Two reviewers (VY and SM) independently extracted data and assessed the quality of the accepted articles. Individual dichotomous datasets for the control and test group were extracted from each article. Where possible, missing data were calculated from information given in the text or tables. In addition, authors were contacted in order to obtain missing information. Datasets were assessed for their clinical and methodological heterogeneity following Cochrane guidelines. Meta-analysis was conducted with homogeneous datasets. Publication bias was assessed by use of a funnel plot and Egger's regression. Ten randomised trials were included; almost all involved the removal of third molars. Only two of six identified application protocols (single application of chlorhexidine 0.2% gel or multiple application of 0.12% rinse versus placebo) were found to significantly decrease the incidence of AO. Within the limitations of this review, only two of six identified application protocols were found to significantly decrease the incidence of AO. The evidence for both protocols is weak and may be challenged on the grounds of high risk of selection, detection/performance and attrition bias. This systematic review could not identify sufficient evidence supporting the use of chlorhexidine for the prevention of AO. Chlorhexidine seems not to cause any significantly higher adverse reactions than placebo. Future high-quality randomised control trials are needed to provide conclusive evidence on this topic.

The Power of SS 433's Jets

NASA Technical Reports Server (NTRS)

Band, David F.

1999-01-01

We observed SS 433 for the third time with RXTE, this time simultaneously with a Nobeyama millimeter band monitoring campaign. These observations extended the RXTE coverage of SS 433's precession phases. and once again monitored the source during a binary eclipse. Our AO-2 campaign of a joint RXTE-VLBA-VLA-MERLIN observation was delayed to little more than a month before the AO-3 observations. We also had an AO-1 observation of SS 433. In each case we observed an eclipse of the compact ob'ect by the companion star, and had contemporaneous optical observations. We are analyzing all three sets of observations together. A publication is in preparation; Its completion will be supported by the remaining AO-2 funds. Here I will summarize the general results and point out the relevant features of the AO-3 observations. The spectrum is detected to approx. 50 keV, which is entirely within the PCA energy band. We find that the HEXTE data do not add significantly to the spectrum, and most of our fits are without HEXTE. We find that the continuum can be fit with a power law with an exponential cutoff; the photon index is usually approx. 1.4. A line at approx. 6.4 keV is definitely required, and the fits improve significant, if we add a second line, also with an energy in the iron K(alpha) complex, and an absorption edge. The edge usually has an energy of approx. 5.8 keV, which does not correspond to any known physical feature. and may be an instrumental artifact. This is under further investigation.

Integrated cloud infrastructure of the LIT JINR, PE "NULITS" and INP's Astana branch

NASA Astrophysics Data System (ADS)

Mazhitova, Yelena; Balashov, Nikita; Baranov, Aleksandr; Kutovskiy, Nikolay; Semenov, Roman

2018-04-01

The article describes the distributed cloud infrastructure deployed on the basis of the resources of the Laboratory of Information Technologies of the Joint Institute for Nuclear Research (LIT JINR) and some JINR Member State organizations. It explains a motivation of that work, an approach it is based on, lists of its participants among which there are private entity "Nazarbayev University Library and IT services" (PE "NULITS") Autonomous Education Organization "Nazarbayev University" (AO NU) and The Institute of Nuclear Physics' (INP's) Astana branch.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

PubMed

Dixit, Anant; Claudot, Julien; Lebègue, Sébastien; Rocca, Dario

2017-06-07

By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Additionally, results are converged without relying on complete basis set extrapolation techniques; this is achieved by using the eigenvectors of the static polarizability as an auxiliary basis set to compactly and accurately represent the response functions involved in the MP2 equations. Summations over the large number of virtual states are avoided by using a formalism inspired by density functional perturbation theory, and the Lanczos algorithm is used to include dynamical effects. To demonstrate this method, applications to three weakly interacting dimers are presented.

Does Administration of Oral Versus Intravenous Antibiotics for Third Molar Removal Have an Effect on the Incidence of Alveolar Osteitis or Postoperative Surgical Site Infections?

PubMed

Reiland, Matthew D; Ettinger, Kyle S; Lohse, Christine M; Viozzi, Christopher F

2017-09-01

To compare the incidence of postoperative alveolar osteitis (AO) and surgical site infections (SSIs) in 2 separate cohorts of patients undergoing elective third molar removal: those who received postoperative oral (PO) antibiotics and those who received perioperative intravenous (IV) antibiotics. A retrospective cohort study of all patients 14 to 30 years old undergoing elective outpatient third molar removal under a single surgeon's service over a 12-year period was completed. Patients undergoing third molar removal during the first 72 months received postoperative PO antibiotics alone. Patients undergoing third molar removal during the second 72 months received perioperative IV antibiotics alone. The primary predictor variable for the study was the antibiotic regimen used at the time of third molar removal. The primary outcome variable was the postoperative development of AO or SSI. Covariates included age and gender. Univariable and multivariable regression models assessed for associations between the antibiotic regimen used and the presence of AO and SSI. The study sample consisted of 1,895 patients (1,020 patients receiving postoperative PO antibiotics and 875 patients receiving perioperative IV antibiotics). Of patients receiving postoperative PO antibiotics, 6.4% developed AO an average of 5.7 days after the procedure and 2.6% developed an SSI an average of 23.2 days after the procedure. Of patients receiving perioperative IV antibiotics, 5.5% developed AO an average of 6.2 days after the procedure and 3.3% developed an SSI an average of 18.2 days after the procedure. No statistically significant associations between the antibiotic regimen used and the presence of AO or SSI were identified in univariable (P = 0.42 for AO, P = 0.32 for SSI) or multivariable (P = 0.65 for AO, P = 0.26 for SSI) analyses. In the postoperative PO antibiotic cohort, older age (P < .001) and female gender (P < .001) were significantly associated with the development of AO, and female gender (P = .015) was significantly associated with the presence of an SSI. In the perioperative IV antibiotic cohort, female gender was significantly associated with the development of AO (P = .011), and younger age was significantly associated with the presence of an SSI (P = .011). The use of a postoperative PO versus a perioperative IV antibiotic regimen does not significantly alter the incidence of AO or SSI after elective third molar removal. If the surgeon chooses to use antibiotics in the setting of third molar surgery, then perioperative IV antibiotics are preferable over postoperative PO antibiotics because they obviate any issues with patient compliance and might be less costly. Copyright © 2017 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Increasing Efficiency at the NTF by Optimizing Model AoA Positioning

NASA Technical Reports Server (NTRS)

Crawford, Bradley L.; Spells, Courtney

2006-01-01

The National Transonic Facility (NTF) at NASA Langley Research Center (LaRC) is a national resource for aeronautical research and development. The government, military and private industries rely on the capability of this facility for realistic flight data. Reducing the operation costs and keeping the NTF affordable is essential for aeronautics research. The NTF is undertaking an effort to reduce the time between data points during a pitch polar. This reduction is being driven by the operating costs of a cryogenic facility. If the time per data point can be reduced, a substantial cost savings can be realized from a reduction in liquid nitrogen (LN2) consumption. It is known that angle-of-attack (AoA) positioning is the longest lead-time item between points. In January 2005 a test was conducted at the NTF to determine the cause of the long lead-time so that an effort could be made to improve efficiency. The AoA signal at the NTF originates from onboard instrumentation then travels through a number of different systems including the signal conditioner, digital voltmeter, and the data system where the AoA angle is calculated. It is then fed into a closed loop control system that sets the model position. Each process along this path adds to the time per data point affecting the efficiency of the data taking process. Due to the nature of the closed loop feed back AoA control and the signal path, it takes approximately 18 seconds to take one pitch pause point with a typical AoA increment. Options are being investigated to reduce the time delay between points by modifying the signal path. These options include: reduced signal filtering, using analog channels instead of a digital volt meter (DVM), re-routing the signal directly to the AoA control computer and implementing new control algorithms. Each of these has potential to reduce the positioning time and together the savings could be significant. These timesaving efforts are essential but must be weighed against possible loss of data quality. For example, a reduction in filtering can introduce noise into the signal and using analog channels could result in some loss of accuracy. Data quality assessments need to be performed concurrently with timesaving techniques since data quality parameters are essential in maintaining facility integrity. This paper will highlight time saving efforts being undertaken or studied at the NTF. It will outline the instrumentation and computer systems involved in setting of the model pitch attitude then suggest changes to the process and discuss how these system changes would effect the time between data points. It also discusses the issue of data quality and how the potential efficiency changes in the system could affect it. Lastly, it will discuss the possibility of using an open loop control system and give some pros and cons of this method.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

A literature review: addressing indigenous parental substance use and child welfare in Aotearoa: a Whānau Ora framework.

PubMed

McLachlan, Andre; Levy, Michelle; McClintock, Kahu; Tauroa, Roimata

2015-01-01

Parental substance use disorders (SUDs) for Māori, the indigenous people of Aotearoa/New Zealand and an ethnic minority, are considered to be contributors to adverse effects on outcomes for their children. This article offers a review of international and Aotearoa literature in regard to key considerations for Māori parents with SUDs who present to an Alcohol and Drug specialist for assessment and treatment. Factors to increase positive outcomes for Māori children of parents with SUDs are promoted. Effective adult AoD services provide support to parents with SUDs through comprehensive assessment and intervention plans that consider both individual and familial risk and protective factors. In this context, it is imperative that possible child welfare issues are identified early to ensure prevention or intervention. The AoD workforce must have the knowledge and skills to facilitate access to other relevant sectors, such as education, employment, and housing. An AoD workforce that is effective with Māori must not only have these abilities, but also have at least some basic knowledge and skills in Whānau Ora philosophy and Whānau-centered best practice. To address these processes, AoD specialist services need to acquire a set of knowledge and skills. These include increasing the knowledge and skills associated with the realities of lifestyles centered in low socioeconomic communities and co-occurring issues that contribute to poor health outcomes. To assist Māori, several key processes are proposed. This includes working in a Whānau-centered approach with Whānau as a collective entity, based on Māori foundations; understanding intergenerational dynamics; and endorsing a group capacity for self-determination. Research and training in Whanau ora philosophy and Whānau-centered best practices will be essential for developing an appropriate AoD workforce, which would provide the foundations for improving AoD service delivery for Māori parents with SUDs.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

PubMed

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

Localized basis sets for unbound electrons in nanoelectronics.

PubMed

Soriano, D; Jacob, D; Palacios, J J

2008-02-21

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of Gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.

[Abdominal obesity and other cardiometabolic risk biomarkers: influence of socioeconomic status and lifestyle on two African-origin population groups, Cotonou (Benin) and Port-au-Prince (Haiti)].

PubMed

Mabchour, Asma El; Delisle, Hélène; Vilgrain, Colette; Larco, Phillipe; Sodjinou, Roger

2016-01-01

Increased cardio metabolic risk (CMR) in low- and middle-income countries is largely due to rapid nutrition transition. We conducted a study of two African-origin populations groups living, however, in widely different settings. It aimed to assess the relationship between lifestyle and CMR biomarkers as well as between abdominal obesity (AO) and other biomarkers. The study included 200 Benineses from Cotonou and 252 Haitians from Port-with-Prince (PAP) aged between 25 to 60 years and apparently in good health. AO was specifically defined as waist circumference ≥ 88cm (men) and ≥ 95 cm (women). Other most common biomarkers were: high total cholesterol/HDL cholesterol ratio, high blood pressure and insulin resistance by HOMA (Homeostasis Model Assessement). Socioeconomic status, diet, alcohol and tobacco were documented by questionnaire. Two dietary patterns emerged from cluster analysis, one traditional and the other "transitional" with increasing frequency of western foods. Socioeconomic status, consumption of alcohol and nicotinism were associated with CMR, but not the food diagram. AO was associated with other CMR markers, with no marked effect of socioeconomic status and lifestyle variables. Specific TT threshold values are confirmed as socioeconomic status and lifestyle have an impact on CMR, but not the relationship between AO and other CMR biomarkers.

On inappropriately used neuronal circuits as a possible basis of the ``loop-swimming'' behaviour of fish under reduced gravity: a theoretical study

NASA Astrophysics Data System (ADS)

Anken, R. H.; Rahmann, H.

One hypothesis for the explanation of the so-called ``loop-swimming'' behaviour in fish when being subjected to reduced gravity assumes that the activities of the differently weighted otoliths of the two labyrinths are well compensated on ground but that a functional asymmetry is induced in weightlessness, resulting in a tonus asymmetry of the body and by this generating the ``loop-swimming'' behaviour. The basis of this abnormal behaviour has to be searched for in the central nervous system (cns), where the signal-transduction from the inner ear- related signal internalisation to the signal response takes place. Circuits within the CNS of fish, that could possibly generate the ``loop-swimming'', might be as follows: An asymmetric activation of vestibulospinal circuits would directly result in a tonus asymmetry of the body. An asymmetric activation of the oculomotor nucleus would generate an asymmetrical rotation of the eyes. This would cause in its turn asymmetric images on the two retinas, which were forwarded to the diencephalic accessory optic system (AOS). It is the task of the AOS to stabilize retinal images, thereby involving the cerebellum, which is the main integration center for sensory and motor modalities. With this, the cerebellar output would generate a tonus asymmetry of the body in order to make the body of the fish follow its eyes. Such movements (especially when assuming an open loop control) would end up in the aforementioned ``loop-swimming'' behaviour.

The Ganymede Interior Structure, and Magnetosphere Observer (GISMO) Mission Concept

NASA Technical Reports Server (NTRS)

Lynch, K. L.; Smith, I. B.; Singer, K. N.; Vogt, M. F.; Blackburn, D. G.; Chaffin, M.; Choukroun, M.; Ehsan, N.; DiBraccio, G. A.; Gibbons, L. J.;

120nm resolution in thick samples with structured illumination and adaptive optics

NASA Astrophysics Data System (ADS)

Thomas, Benjamin; Sloan, Megan; Wolstenholme, Adrian J.; Kner, Peter

2014-03-01

μLinear Structured Illumination Microscopy (SIM) provides a two-fold increase over the diffraction limited resolution. SIM produces excellent images with 120nm resolution in tissue culture cells in two and three dimensions. For SIM to work correctly, the point spread function (PSF) and optical transfer function (OTF) must be known, and, ideally, should be unaberrated. When imaging through thick samples, aberrations will be introduced into the optical system which will reduce the peak intensity and increase the width of the PSF. This will lead to reduced resolution and artifacts in SIM images. Adaptive optics can be used to correct the optical wavefront restoring the PSF to its unaberrated state, and AO has been used in several types of fluorescence microscopy. We demonstrate that AO can be used with SIM to achieve 120nm resolution through 25m of tissue by imaging through the full thickness of an adult C. elegans roundworm. The aberrations can be corrected over a 25μm × 45μm field of view with one wavefront correction setting, demonstrating that AO can be used effectively with widefield superresolution techniques.

A Comparison of High Frequency Angle of Arrival and Ionosonde Data During a Traveling Ionospheric Disturbance

NASA Astrophysics Data System (ADS)

Knippling, K.; Nava, O.; Emmons, D. J., II; Dao, E. V.

2017-12-01

Geolocation techniques are used to track the source of uncooperative high frequency emitters. Traveling ionospheric disturbances (TIDs) make geolocation particularly difficult due to large perturbations in the local ionospheric electron density profiles. Angle of arrival(AoA) and ionosonde virtual height measurements collected at White Sands Missile Range, New Mexico in January, 2014 are analyzed during a medium scale TID (MSTID). MSTID characteristics are extracted from the measurements, and a comparison between the data sets is performed, providing a measure of the correlation as a function of distance between the ionosonde and AoA circuit midpoints. The results of this study may advance real-time geolocation techniques through the implementation of a time varying mirror model height.

Near Hartree-Fock quality GTO basis sets for the second-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1987-01-01

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

PubMed

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-03-14

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Damage to the Left Precentral Gyrus Is Associated With Apraxia of Speech in Acute Stroke.

PubMed

Itabashi, Ryo; Nishio, Yoshiyuki; Kataoka, Yuka; Yazawa, Yukako; Furui, Eisuke; Matsuda, Minoru; Mori, Etsuro

2016-01-01

Apraxia of speech (AOS) is a motor speech disorder, which is clinically characterized by the combination of phonemic segmental changes and articulatory distortions. AOS has been believed to arise from impairment in motor speech planning/programming and differentiated from both aphasia and dysarthria. The brain regions associated with AOS are still a matter of debate. The aim of this study was to address this issue in a large number of consecutive acute ischemic stroke patients. We retrospectively studied 136 patients with isolated nonlacunar infarcts in the left middle cerebral artery territory (70.5±12.9 years old, 79 males). In accordance with speech and language assessments, the patients were classified into the following groups: pure form of AOS (pure AOS), AOS with aphasia (AOS-aphasia), and without AOS (non-AOS). Voxel-based lesion-symptom mapping analysis was performed on T2-weighted images or fluid-attenuated inversion recovery images. Using the Liebermeister method, group-wise comparisons were made between the all AOS (pure AOS plus AOS-aphasia) and non-AOS, pure AOS and non-AOS, AOS-aphasia and non-AOS, and pure AOS and AOS-aphasia groups. Of the 136 patients, 22 patients were diagnosed with AOS (7 patients with pure AOS and 15 patients with AOS-aphasia). The voxel-based lesion-symptom mapping analysis demonstrated that the brain regions associated with AOS were centered on the left precentral gyrus. Damage to the left precentral gyrus is associated with AOS in acute to subacute stroke patients, suggesting a role of this brain region in motor speech production. © 2015 American Heart Association, Inc.

Robo-AO Kepler Survey. IV. The Effect of Nearby Stars on 3857 Planetary Candidate Systems

NASA Astrophysics Data System (ADS)

Ziegler, Carl; Law, Nicholas M.; Baranec, Christoph; Riddle, Reed; Duev, Dmitry A.; Howard, Ward; Jensen-Clem, Rebecca; Kulkarni, S. R.; Morton, Tim; Salama, Maïssa

2018-04-01

We present the overall statistical results from the Robo-AO Kepler planetary candidate survey, comprising of 3857 high-angular resolution observations of planetary candidate systems with Robo-AO, an automated laser adaptive optics system. These observations reveal previously unknown nearby stars blended with the planetary candidate host stars that alter the derived planetary radii or may be the source of an astrophysical false positive transit signal. In the first three papers in the survey, we detected 440 nearby stars around 3313 planetary candidate host stars. In this paper, we present observations of 532 planetary candidate host stars, detecting 94 companions around 88 stars; 84 of these companions have not previously been observed in high resolution. We also report 50 more-widely separated companions near 715 targets previously observed by Robo-AO. We derive corrected planetary radius estimates for the 814 planetary candidates in systems with a detected nearby star. If planetary candidates are equally likely to orbit the primary or secondary star, the radius estimates for planetary candidates in systems with likely bound nearby stars increase by a factor of 1.54, on average. We find that 35 previously believed rocky planet candidates are likely not rocky due to the presence of nearby stars. From the combined data sets from the complete Robo-AO KOI survey, we find that 14.5 ± 0.5% of planetary candidate hosts have a nearby star with 4″, while 1.2% have two nearby stars, and 0.08% have three. We find that 16% of Earth-sized, 13% of Neptune-sized, 14% of Saturn-sized, and 19% of Jupiter-sized planet candidates have detected nearby stars.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

Colleges at the Heart of Local Communities

ERIC Educational Resources Information Center

Sharp, Margaret

2011-01-01

This article discusses the findings of the commission set up jointly by NIACE, the Association of Colleges (AoC) and the 157 Group to investigate the role of colleges in their communities. The commission learned that: (1) further education colleges are, often, already embedded in their communities; (2) although there has been some simplification,…

AoS28D, a proline-Xaa carboxypeptidase secreted by Aspergillus oryzae.

PubMed

Salamin, Karine; Eugster, Philippe J; Jousson, Olivier; Waridel, Patrice; Grouzmann, Eric; Monod, Michel

2017-05-01

Prolyl peptidases of the MEROPS S28 family are of particular interest because they are key enzymes in the digestion of proline-rich peptides. A BLAST analysis of the Aspergillus oryzae genome revealed sequences coding for four proteases of the S28 family. Three of these proteases, AoS28A, AoS28B, and AoS28C, were previously characterized as acidic prolyl endopeptidases. The fourth protease, AoS28D, showed high sequence divergence with other S28 proteases and belongs to a phylogenetically distinct cluster together with orthologous proteases from other Aspergillus species. The objective of the present paper was to characterize AoS28D protease in terms of substrate specificity and activity. AoS28D produced by gene overexpression in A. oryzae and in Pichia pastoris was a 70-kDa glycoprotein with a 10-kDa sugar moiety. In contrast with other S28 proteases, AoS28D did not hydrolyze internal Pro-Xaa bonds of several tested peptides. Similarly, to human lysosomal Pro-Xaa carboxypeptidase, AoS28D demonstrated selectivity for cleaving C-terminal Pro-Xaa bonds which are resistant to carboxypeptidases of the S10 family concomitantly secreted by A. oryzae. Therefore, AoS28D could act in synergy with these enzymes during sequential degradation of a peptide from its C-terminus.

ROSAT observations of clusters with wide-angle tailed radio sources

NASA Technical Reports Server (NTRS)

Burns, Jack O.

1993-01-01

The goal of these ROSAT PSPC pointed observations was to understand the nature of X-ray emission associated clusters that contain luminous wide-angle tailed (WAT) radio sources identified with the centrally dominant cluster galaxies. These 500 kpc diameter radio sources are strongly affected by confinement and interaction with the intracluster medium. So, a complete picture of the origin and evolution of these radio sources is not possible without detailed X-ray observations which sample the distribution and temperature of the surrounding hot gas. Two WAT clusters have been observed with the ROSAT PSPC to date. The first is Abell 2634 which contains the WAT 3C 465 and was approved for observations in AO-1. Unfortunately, these observations were broken into two widely separated pieces in time. The first data set containing about 9000 sec of integration arrived in mid-March, 1992. The second data set containing about 10,500 sec arrived just recently in early April (after a first tape was destroyed in the mail). The second cluster is 1919+479 which was approved for observations in AO-2. These ROSAT data arrived in October 1992.

High quality Gaussian basis sets for fourth-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Faegri, Knut, Jr.

1992-01-01

Energy optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed: (24s 16p 10d) and (26s 16p 10d) sets which were expanded to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum, the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284 (mu)E(sub H) above the numerical Hartree-Fock energies.

Relativistic well-tempered Gaussian basis sets for helium through mercury

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

Okada, S.; Matsuoka, O.

1989-10-01

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

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

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

Complex Spiral Structure in the HD 100546 Transitional Disk as Revealed by GPI and MagAO

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

Follette, Katherine B.; Macintosh, Bruce; Mullen, Wyatt

We present optical and near-infrared high-contrast images of the transitional disk HD 100546 taken with the Magellan Adaptive Optics system (MagAO) and the Gemini Planet Imager (GPI). GPI data include both polarized intensity and total intensity imagery, and MagAO data are taken in Simultaneous Differential Imaging mode at H α . The new GPI H -band total intensity data represent a significant enhancement in sensitivity and field rotation compared to previous data sets and enable a detailed exploration of substructure in the disk. The data are processed with a variety of differential imaging techniques (polarized, angular, reference, and simultaneous differentialmore » imaging) in an attempt to identify the disk structures that are most consistent across wavelengths, processing techniques, and algorithmic parameters. The inner disk cavity at 15 au is clearly resolved in multiple data sets, as are a variety of spiral features. While the cavity and spiral structures are identified at levels significantly distinct from the neighboring regions of the disk under several algorithms and with a range of algorithmic parameters, emission at the location of HD 100546 “ c ” varies from point-like under aggressive algorithmic parameters to a smooth continuous structure with conservative parameters, and is consistent with disk emission. Features identified in the HD 100546 disk bear qualitative similarity to computational models of a moderately inclined two-armed spiral disk, where projection effects and wrapping of the spiral arms around the star result in a number of truncated spiral features in forward-modeled images.« less

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

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Surgical treatment of distal tibia fractures: open versus MIPO.

PubMed

Gülabi, Deniz; Bekler, Halil İbrahim; Sağlam, Fevzi; Taşdemir, Zeki; Çeçen, Gültekin Sıtkı; Elmalı, Nurzat

2016-01-01

Treatment of the distal tibial fractures are challenging due to the limited soft tissue, subcutaneous location and poor vascularity. In this control-matched study, it was aimed to compare the traditional open reduction and internal fixation with minimal invasive plating (MIPO). We hypothesized that superior results may be achieved with MIPO technique. 22 patients treated with traditional open reduction and internal fixation were matched with 22 patients treated with closed reduction and MIPO on the basis of age (±3), gender, and fracture pattern (AO classification). Evaluation was assed according to the wound problems, the American Orthopaedic Foot and Ankle surgery (AOFAS) scoring, radiological union, malunion, delayed union, hospitalisation time, time from injury to surgery, and operation time. There was no significant difference in the distribution of AO/OTA classification, age, gender, AOFAS score, time from injury to operation, follow-up, bone union time, delayed union, malunion and infection (p>0.05). The operation time was significantly longer in the open group than in the MIPO group: 69.59±7.21 min. for the ORIF, and 61.14±5.61 for the MIPO group (p<0.01).The hospitalisation time was significantly longer in the open group than in the MIPO group: 7.64±4.71 days for the MIPO, and 10.18±4.32 days for the ORIF group (p<0.05). MIPO technique can be beneficial for the treatment of distal tibia AO/OTA A and B type fractures with reduced hospital stay, cost-effectiveness, and infection rate.

The Expanding Universe of Astronomy on Tap

NASA Astrophysics Data System (ADS)

Livermore, Rachael C.; Morris, Brett; Narayan, Gautham; Morrison, Sarah J.; Schneider, Evan; Bozek, Brandon; Rice, Emily L.; Hummels, Cameron B.; Garofali, Kristen; Martinez, Raquel; Li, Yuan; Green, Joel D.; LaMassa, Stephanie M.; Silvia, Devin W.; Schwamb, Megan E.; Arcavi, Iair; Silverman, Jeffrey M.

2017-01-01

Astronomy on Tap (AoT) is a constellation of free public outreach presentations held in bars. AoT events aim to engage audiences who might not choose to attend public lectures in a university setting by creating an informal atmosphere and combining scientific talks with music, games, and prizes. The events have a flexible format, typically consisting of between one and three astronomy-related presentations, sometimes with additional games and trivia, and some locations also produce merchandise. The flexible structure means that the format can be adapted to the resources available in the location and the time commitment the local organizers are willing to make. Some events are broadcast online through live streaming, with some others being posted to YouTube. In conjunction with an active social media presence, this ensures engagement beyond those able to attend events in person. Astronomy on Tap events have now been held in 20 cities around the world and are typically organised by postdocs and graduate students, with some involvement from faculty and outreach or education staff. Holding these events under the global AoT constellation facilitates knowledge transfer, sharing of resources, and networking opportunities for scientists interested in outreach/communication. The events have been highly successful, with some locations regularly attracting more than 200 people per month. In this poster we describe the goals and characteristics of AoT events, the different adaptations by various locations, the resources we have developed, and provide information for those interested in starting a new event in their location.

A mechanistic model on the role of “radially-running” collagen fibers on dissection properties of human ascending thoracic aorta

PubMed Central

Pal, Siladitya; Tsamis, Alkiviadis; Pasta, Salvatore; D'Amore, Antonio; Gleason, Thomas G.; Vorp, David A.; Maiti, Spandan

2014-01-01

Aortic dissection (AoD) is a common condition that often leads to life-threatening cardiovaular emergency. From a biomechanics viewpoint, AoD involves failure of load-bearing microstructural components of the aortic wall, mainly elastin and collagen fibers. Delamination strength of the aortic wall depends on the load-bearing capacity and local micro-architecture of these fibers, which may vary with age, disease and aortic location. Therefore, quantifying the role of fiber micro-architecture on the delamination strength of the aortic wall may lead to improved understanding of AoD. We present an experimentally-driven modeling paradigm towards this goal. Specifically, we utilize collagen fiber microarchitecture, obtained in a parallel study from multi-photon microopy, in a predictive mechanistic framework to characterize the delamination strength. We then validate our model against peel test experiments on human aortic strips and utilize the model to predict the delamination strength of separate aortic strips and compare with experimental findings. We observe that the number density and failure energy of the radially-running collagen fibers control the peel strength. Furthermore, our model suggests that the lower delamination strength previously found for the circumferential direction in human aorta is related to a lower number density of radially-running collagen fibers in that direction. Our model sets the stage for an expanded future study that could predict AoD propagation in patient-specific aortic geometries and better understand factors that may influence propensity for occurrence. PMID:24484644

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

NASA Astrophysics Data System (ADS)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

Psycholinguistic norms for 320 fixed expressions (idioms and proverbs) in French.

PubMed

Bonin, Patrick; Méot, Alain; Boucheix, Jean-Michel; Bugaiska, Aurélia

2018-05-01

We provide psycholinguistic norms for a new set of 160 French idiomatic expressions and 160 proverbs: knowledge, predictability, literality, compositionality, subjective and objective frequency, familiarity, age of acquisition (AoA) and length. Different analyses (reliability, descriptive statistics and correlations) performed on the norms are reported and discussed. The norms can be downloaded as Supplemental Material .

Moon view period tabulations (with station masking) for Manned Space Flight Network stations, book 1

NASA Technical Reports Server (NTRS)

Gattie, M. M.; Williams, R. L.

1970-01-01

The times during which MSFN stations can view the moon are tabulated. Station view periods for each month are given. All times and dates refer to Greenwich Mean Time. AOS and LOS refer to the center of the moon at zero degrees elevation for moon rise and set, respectively.

Minimally invasive treatment of tibial pilon fractures through arthroscopy and external fixator-assisted reduction.

PubMed

Luo, Huasong; Chen, Liaobin; Liu, Kebin; Peng, Songming; Zhang, Jien; Yi, Yang

2016-01-01

The aim of this study was to evaluate the clinical outcome of tibial pilon fractures treated with arthroscopy and assisted reduction with an external fixator. Thirteen patients with tibial pilon fractures underwent assisted reduction for limited lower internal fixation with an external fixator under arthroscopic guidance. The weight-bearing time was decided on the basis of repeat radiography of the tibia 3 months after surgery. Postoperative ankle function was evaluated according to the Mazur scoring system. Healing of fractures was achieved in all cases, with no complications such as severe infection, skin necrosis, or an exposed plate. There were 9 excellent, 2 good, and 2 poor outcomes, scored according to the Mazur system. The acceptance rate was 85%. Arthroscopy and external fixator-assisted reduction for the minimally invasive treatment of tibial pilon fractures not only produced less trauma but also protected the soft tissues and blood supply surrounding the fractures. External fixation could indirectly provide reduction and effective operative space for arthroscopic implantation, especially for AO type B fractures and partial AO type C1 fractures.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

Temperature and Atomic Oxygen Effects on Helium Leak Rates of a Candidate Main Interface Seal

NASA Technical Reports Server (NTRS)

Penney, Nicholas; Wasowski, Janice L.; Daniels, Christopher C.

2011-01-01

Helium leak tests were completed to characterize the leak rate of a 54 in. diameter composite space docking seal design in support of the National Aeronautics and Space Administration s (NASA's) Low Impact Docking System (LIDS). The evaluated seal design was a candidate for the main interface seal on the LIDS, which would be compressed between two vehicles, while docked, to prevent the escape of breathable air from the vehicles and into the vacuum of space. Leak tests completed at nominal temperatures of -30, 20, and 50 C on untreated and atomic oxygen (AO) exposed test samples were examined to determine the influence of both test temperature and AO exposure on the performance of the composite seal assembly. Results obtained for untreated seal samples showed leak rates which increased with increased test temperature. This general trend was not observed in tests of the AO exposed specimens. Initial examination of collected test data suggested that AO exposure resulted in higher helium leak rates, however, further analysis showed that the differences observed in the 20 and 50 C tests between the untreated and AO exposed samples were within the experimental error of the test method. Lack of discernable trends in the test data prevented concrete conclusions about the effects of test temperature and AO exposure on helium leak rates of the candidate seal design from being drawn. To facilitate a comparison of the current test data with results from previous leak tests using air as the test fluid, helium leak rates were converted to air leak rates using standard conversion factors for viscous and molecular flow. Flow rates calculated using the viscous flow conversion factor were significantly higher than the experimental air leakage values, whereas values calculated using the molecular flow conversion factor were significantly lower than the experimentally obtained air leak rates. The difference in these sets of converted flow rates and their deviation from the experimentally obtained air leak rate data suggest that neither conversion factor can be used alone to accurately convert helium leak rates to equivalent air leak rates for the test seals evaluated in this study; other leak phenomena, including permeation, must also be considered.

Sonochemical assisted hydrothermal synthesis of ZnO: Cr nanoparticles loaded activated carbon for simultaneous ultrasound-assisted adsorption of ternary toxic organic dye: Derivative spectrophotometric, optimization, kinetic and isotherm study.

PubMed

Jamshidi, M; Ghaedi, M; Dashtian, K; Hajati, S; Bazrafshan, A A

2016-09-01

Chromium doped zinc oxide nanoparticles (ZnO: Cr-NPs) was synthesized by ultrasonically assisted hydrothermal method and characterized by FE-SEM, XRD and TEM analysis. Subsequently, this composite ultrasonically assisted was deposited on activated carbon (ZnO: Cr-NPs-AC) and used for simultaneous ultrasound-assisted removal of three toxic organic dye namely of malachite green (MG), eosin yellow (EY) and Auramine O (AO). Dyes spectra overlap in mixture (major problem for simultaneous investigation) of this systems was extensively resolved by derivative spectrophotometric method. The magnitude of variables like initial dyes concentration, adsorbent mass and sonication time influence on dyes removal was optimized using small central composite design (CCD) combined with desirability function (DF) approach, while pH was studied by one-a-time approach. The maximized removal percentages at desirability of 0.9740 was set as follow: pH 6.0, 0.019g ZnO: Cr-NPs-AC, 3.9min sonication at 4.5, 4.8 and 4.7mgL(-1) of MG, EY and AO, respectively. Above optimized points lead to achievement of removal percentage of 98.36%, 97.24%, and 99.26% correspond to MG, EY and AO, respectively. ANOVA for each dyes based p-value less than (<0.0001) suggest highly efficiency of CCD model for prediction of data concern to simultaneous removal of these dyes within 95% confidence interval, while their F-value for MG, EY and AO is 935, 800.2, and 551.3, respectively, that confirm low participation of this them in signal. The value of multiple correlation coefficient R(2), adjusted and predicted R(2) for simultaneous removal of MG is 0.9982, 0.9972 and 0.9940, EY is 0.9979, 0.9967 and 0.9930 and for AO is 0.9970, 0.9952 and 0.9939. The adsorption rate well fitted by pseudo second-order and Langmuir model via high, economic and profitable adsorption capacity of 214.0, 189.7 and 211.6mgg(-1) for MG, EY and AO, respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

Intermetallic compounds of the heaviest elements and their homologs: the electronic structure and bonding of MM', where M=Ge, Sn, Pb, and element 114, and M'=Ni, Pd, Pt, Cu, Ag, Au, Sn, Pb, and element 114.

PubMed

Pershina, V; Anton, J; Fricke, B

2007-10-07

Fully relativistic (four-component) density-functional theory calculations were performed for intermetallic dimers MM', where M=Ge, Sn, Pb, and element 114, and MM'=group 10 elements (Ni, Pd, and Pt) and group 11 elements (Cu, Ag, and Au). PbM and 114M, where M are group 14 elements, were also considered. The results have shown that trends in spectroscopic properties-atomization energies D(e), vibrational frequencies omega(e), and bond lengths R(e), as a function of MM', are similar for compounds of Ge, Sn, Pb, and element 114, except for D(e) of PbNi and 114Ni. They were shown to be determined by trends in the energies and space distribution of the valence ns(MM')atomic orbitals (AOs). According to the results, element 114 should form the weakest bonding with Ni and Ag, while the strongest with Pt due to the largest involvement of the 5d(Pt) AOs. In turn, trends in the spectroscopic properties of MM' as a function of M were shown to be determined by the behavior of the np(1/2)(M) AOs. Overall, D(e) of the element 114 dimers are about 1 eV smaller and R(e) are about 0.2 a.u. larger than those of the corresponding Pb compounds. Such a decrease in bonding of the element 114 dimers is caused by the large SO splitting of the 7p orbitals and a decreasing contribution of the relativistically stabilized 7p(1/2)(114) AO. On the basis of the calculated D(e) for the dimers, adsorption enthalpies of element 114 on the corresponding metal surfaces were estimated: They were shown to be about 100-150 kJ/mol smaller than those of Pb.

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Modulation of the relationship between spring AO and the subsequent winter ENSO by the preceding November AO.

PubMed

Chen, Shangfeng; Chen, Wen; Yu, Bin

2018-05-02

Previous studies indicated that the spring Arctic Oscillation (AO) exerts significant influences on the subsequent winter El Niño-Southern Oscillation (ENSO). This analysis suggests that the spring AO-ENSO linkage is highly modulated by its preceding November AO. When November and the subsequent spring AO indices are in phase, the spring AO has a pronounced influence on ENSO. However, when the November and spring AO indices are out of phase, the spring AO-ENSO connection disappears. Modulation of the November AO on the spring AO-ENSO connection is mainly through the constructive and destructive superposition of the November and spring AO associated sea surface temperature (SST) anomalies in the tropical central-eastern Pacific in spring and summer, as well as the SST anomalies developed further in the tropical Pacific via the positive air-sea feedback.

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Bilingual experience and resting-state brain connectivity: Impacts of L2 age of acquisition and social diversity of language use on control networks.

PubMed

Gullifer, Jason W; Chai, Xiaoqian J; Whitford, Veronica; Pivneva, Irina; Baum, Shari; Klein, Denise; Titone, Debra

2018-05-01

We investigated the independent contributions of second language (L2) age of acquisition (AoA) and social diversity of language use on intrinsic brain organization using seed-based resting-state functional connectivity among highly proficient French-English bilinguals. There were two key findings. First, earlier L2 AoA related to greater interhemispheric functional connectivity between homologous frontal brain regions, and to decreased reliance on proactive executive control in an AX-Continuous Performance Task completed outside the scanner. Second, greater diversity in social language use in daily life related to greater connectivity between the anterior cingulate cortex and the putamen bilaterally, and to increased reliance on proactive control in the same task. These findings suggest that early vs. late L2 AoA links to a specialized neural framework for processing two languages that may engage a specific type of executive control (e.g., reactive control). In contrast, higher vs. lower degrees of diversity in social language use link to a broadly distributed set of brain networks implicated in proactive control and context monitoring. Copyright © 2018 Elsevier Ltd. All rights reserved.

Overexpression of Arabidopsis Molybdenum Cofactor Sulfurase Gene Confers Drought Tolerance in Maize (Zea mays L.)

PubMed Central

Zhang, Jiachang; Xiao, Yitao; Yue, Yuesen; Duan, Liusheng; Zhang, Mingcai; Li, Zhaohu

2013-01-01

Abscisic acid (ABA) is a key component of the signaling system that integrates plant adaptive responses to abiotic stress. Overexpression of Arabidopsis molybdenum cofactor sulfurase gene (LOS5) in maize markedly enhanced the expression of ZmAO and aldehyde oxidase (AO) activity, leading to ABA accumulation and increased drought tolerance. Transgenic maize (Zea mays L.) exhibited the expected reductions in stomatal aperture, which led to decreased water loss and maintenance of higher relative water content (RWC) and leaf water potential. Also, transgenic maize subjected to drought treatment exhibited lower leaf wilting, electrolyte leakage, malondialdehyde (MDA) and H2O2 content, and higher activities of antioxidative enzymes and proline content compared to wild-type (WT) maize. Moreover, overexpression of LOS5 enhanced the expression of stress-regulated genes such as Rad 17, NCED1, CAT1, and ZmP5CS1 under drought stress conditions, and increased root system development and biomass yield after re-watering. The increased drought tolerance in transgenic plants was associated with ABA accumulation via activated AO and expression of stress-related gene via ABA induction, which sequentially induced a set of favorable stress-related physiological and biochemical responses. PMID:23326325

Overexpression of Arabidopsis molybdenum cofactor sulfurase gene confers drought tolerance in maize (Zea mays L.).

PubMed

Lu, Yao; Li, Yajun; Zhang, Jiachang; Xiao, Yitao; Yue, Yuesen; Duan, Liusheng; Zhang, Mingcai; Li, Zhaohu

2013-01-01

Abscisic acid (ABA) is a key component of the signaling system that integrates plant adaptive responses to abiotic stress. Overexpression of Arabidopsis molybdenum cofactor sulfurase gene (LOS5) in maize markedly enhanced the expression of ZmAO and aldehyde oxidase (AO) activity, leading to ABA accumulation and increased drought tolerance. Transgenic maize (Zea mays L.) exhibited the expected reductions in stomatal aperture, which led to decreased water loss and maintenance of higher relative water content (RWC) and leaf water potential. Also, transgenic maize subjected to drought treatment exhibited lower leaf wilting, electrolyte leakage, malondialdehyde (MDA) and H(2)O(2) content, and higher activities of antioxidative enzymes and proline content compared to wild-type (WT) maize. Moreover, overexpression of LOS5 enhanced the expression of stress-regulated genes such as Rad 17, NCED1, CAT1, and ZmP5CS1 under drought stress conditions, and increased root system development and biomass yield after re-watering. The increased drought tolerance in transgenic plants was associated with ABA accumulation via activated AO and expression of stress-related gene via ABA induction, which sequentially induced a set of favorable stress-related physiological and biochemical responses.

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

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

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

A Microprocessor Development System for the ALTOS Series Microcomputers.

DTIC Science & Technology

1981-06-01

location, and 3) routines for online user self-help and system use instructions. The primary ccnsideration in the desin of the HOST control program was...TO LOWER CASE CPI ;rYNAMIC SET ITEMIZE JZ MAKEI CPI Vt" ;LYNAMIC SET TOTAL ONLY JZ MAKET CPI "e JNZ STACKIT ;RESTART TEST IF NOT E MEM55 LXI HMEMM...RESET STACK JMP MEM0I ;RESTART TEST MAKEI MVI All ;MAKE ITEMIZE STA MEMP CALL BSOUT RET MAKET MJI A,O ;MAKE TOTAL ONLY STA MEMP CALL BSOUT RET * LONE WITH

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

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

Biosynthesis of allene oxides in Physcomitrella patens

PubMed Central

2012-01-01

Background The moss Physcomitrella patens contains C18- as well as C20-polyunsaturated fatty acids that can be metabolized by different enzymes to form oxylipins such as the cyclopentenone cis(+)-12-oxo phytodienoic acid. Mutants defective in the biosynthesis of cyclopentenones showed reduced fertility, aberrant sporophyte morphology and interrupted sporogenesis. The initial step in this biosynthetic route is the conversion of a fatty acid hydroperoxide to an allene oxide. This reaction is catalyzed by allene oxide synthase (AOS) belonging as hydroperoxide lyase (HPL) to the cytochrome P450 family Cyp74. In this study we characterized two AOS from P. patens, PpAOS1 and PpAOS2. Results Our results show that PpAOS1 is highly active with both C18 and C20-hydroperoxy-fatty acid substrates, whereas PpAOS2 is fully active only with C20-substrates, exhibiting trace activity (~1000-fold lower kcat/KM) with C18 substrates. Analysis of products of PpAOS1 and PpHPL further demonstrated that both enzymes have an inherent side activity mirroring the close inter-connection of AOS and HPL catalysis. By employing site directed mutagenesis we provide evidence that single amino acid residues in the active site are also determining the catalytic activity of a 9-/13-AOS – a finding that previously has only been reported for substrate specific 13-AOS. However, PpHPL cannot be converted into an AOS by exchanging the same determinant. Localization studies using YFP-labeled AOS showed that PpAOS2 is localized in the plastid while PpAOS1 may be found in the cytosol. Analysis of the wound-induced cis(+)-12-oxo phytodienoic acid accumulation in PpAOS1 and PpAOS2 single knock-out mutants showed that disruption of PpAOS1, in contrast to PpAOS2, results in a significantly decreased cis(+)-12-oxo phytodienoic acid formation. However, the knock-out mutants of neither PpAOS1 nor PpAOS2 showed reduced fertility, aberrant sporophyte morphology or interrupted sporogenesis. Conclusions Our study highlights five findings regarding the oxylipin metabolism in P. patens: (i) Both AOS isoforms are capable of metabolizing C18- and C20-derived substrates with different specificities suggesting that both enzymes might have different functions. (ii) Site directed mutagenesis demonstrated that the catalytic trajectories of 9-/13-PpAOS1 and PpHPL are closely inter-connected and PpAOS1 can be inter-converted by a single amino acid exchange into a HPL. (iii) In contrast to PpAOS1, PpAOS2 is localized in the plastid where oxylipin metabolism takes place. (iv) PpAOS1 is essential for wound-induced accumulation of cis(+)-12-oxo phytodienoic acid while PpAOS2 appears not to be involved in the process. (v) Knock-out mutants of neither AOS showed a deviating morphological phenotype suggesting that there are overlapping functions with other Cyp74 enzymes. PMID:23194461

Advanced Fuel Cycle Cost Basis – 2017 Edition

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

Dixon, B. W.; Ganda, F.; Williams, K. A.

This report, commissioned by the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the DOE Nuclear Technology Research and Development (NTRD) Program (previously the Fuel Cycle Research and Development (FCRD) and the Advanced Fuel Cycle Initiative (AFCI)). The report describes the NTRD cost basis development process, reference information on NTRD cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This reportmore » contains reference cost data for numerous fuel cycle cost modules (modules A-O) as well as cost modules for a number of reactor types (R modules). The fuel cycle cost modules were developed in the areas of natural uranium mining and milling, thorium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, managed decay storage, recycled product storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, transuranic, and high-level waste. Since its inception, this report has been periodically updated. The last such internal document was published in August 2015 while the last external edition was published in December of 2009 as INL/EXT-07-12107 and is available on the Web at URL: www.inl.gov/technicalpublications/Documents/4536700.pdf. This current report (Sept 2017) is planned to be reviewed for external release, at which time it will replace the 2009 report as an external publication. This information is used in the ongoing evaluation of nuclear fuel cycles by the NE NTRD program.« less

42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Code of Federal Regulations, 2010 CFR

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

Development of Adaptive Tilt Tracker that Utilizes QUAD-cell Detector to Track Extended Objects

DTIC Science & Technology

2014-03-17

telescopes. When incident light encounters the atmosphere , it experiences a turbulent medium that distorts optical wavefronts. Without the AO...fluctuations which randomize optical path lengths. Figure 2 - The temporal and spatial aspects of atmospheric turbulence [6] Consider...the PTS are determined by atmospheric turbulence , optical set-up, and object characteristics such as size, shape, motion, and intensity

Functional analysis of aldehyde oxidase using expressed chimeric enzyme between monkey and rat.

PubMed

Itoh, Kunio; Asakawa, Tasuku; Hoshino, Kouichi; Adachi, Mayuko; Fukiya, Kensuke; Watanabe, Nobuaki; Tanaka, Yorihisa

2009-01-01

Aldehyde oxidase (AO) is a homodimer with a subunit molecular mass of approximately 150 kDa. Each subunit consists of about 20 kDa 2Fe-2S cluster domain storing reducing equivalents, about 40 kDa flavine adenine dinucleotide (FAD) domain and about 85 kDa molybdenum cofactor (MoCo) domain containing a substrate binding site. In order to clarify the properties of each domain, especially substrate binding domain, chimeric cDNAs were constructed by mutual exchange of 2Fe-2S/FAD and MoCo domains between monkey and rat. Chimeric monkey/rat AO was referred to one with monkey type 2Fe-2S/FAD domains and a rat type MoCo domain. Rat/monkey AO was vice versa. AO-catalyzed 2-oxidation activities of (S)-RS-8359 were measured using the expressed enzyme in Escherichia coli. Substrate inhibition was seen in rat AO and chimeric monkey/rat AO, but not in monkey AO and chimeric rat/monkey AO, suggesting that the phenomenon might be dependent on the natures of MoCo domain of rat. A biphasic Eadie-Hofstee profile was observed in monkey AO and chimeric rat/monkey AO, but not rat AO and chimeric monkey/rat AO, indicating that the biphasic profile might be related to the properties of MoCo domain of monkey. Two-fold greater V(max) values were observed in monkey AO than in chimeric rat/monkey AO, and in chimeric monkey/rat AO than in rat AO, suggesting that monkey has the more effective electron transfer system than rat. Thus, the use of chimeric enzymes revealed that 2Fe-2S/FAD and MoCo domains affect the velocity and the quantitative profiles of AO-catalyzed (S)-RS-8359 2-oxidation, respectively.

Production and characterization of two major Aspergillus oryzae secreted prolyl endopeptidases able to efficiently digest proline-rich peptides of gliadin.

PubMed

Eugster, Philippe J; Salamin, Karine; Grouzmann, Eric; Monod, Michel

2015-12-01

Prolyl endopeptidases are key enzymes in the digestion of proline-rich proteins. Fungal extracts rich in prolyl endopeptidases produced by a species such as Aspergillus oryzae used in food fermentation would be of particular interest for the development of an oral enzyme therapy product in patients affected by intolerance to gluten. Two major A. oryzae secreted prolyl endopeptidases of the MEROPS S28 peptidase family, AoS28A and AoS28B, were identified when this fungus was grown at acidic pH in a medium containing soy meal protein or wheat gliadin as the sole source of nitrogen. AoS28B was produced by 12 reference A. oryzae strains used in food fermentation. AoS28A was secreted by six of these 12 strains. This protease is the orthologue of the previously characterized Aspergillus fumigatus (AfuS28) and Aspergillus niger (AN-PEP) prolyl endopeptidases which are encoded by genes with a similar intron-exon structure. Large amounts of secreted AoS28A and AoS28B were obtained by gene overexpression in A. oryzae. AoS28A and AoS28B are endoproteases able to cleave N-terminally blocked proline substrates. Both enzymes very efficiently digested the proline-rich 33-mer of gliadin, the most representative immunotoxic peptide deriving from gliadin, with some differences in terms of specificity and optimal pH. Digestion of the gliadin peptide in short peptides with both enzymes was found to occur from its N terminus.

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

A novel Gaussian-Sinc mixed basis set for electronic structure calculations

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

Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

2015-08-14

A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definablemore » and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.« less

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

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less

Age of acquisition and naming performance in Frisian-Dutch bilingual speakers with dementia.

PubMed

Veenstra, Wencke S; Huisman, Mark; Miller, Nick

2014-01-01

Age of acquisition (AoA) of words is a recognised variable affecting language processing in speakers with and without language disorders. For bi- and multilingual speakers their languages can be differentially affected in neurological illness. Study of language loss in bilingual speakers with dementia has been relatively neglected. We investigated whether AoA of words was associated with level of naming impairment in bilingual speakers with probable Alzheimer's dementia within and across their languages. Twenty-six Frisian-Dutch bilinguals with mild to moderate dementia named 90 pictures in each language, employing items with rated AoA and other word variable measures matched across languages. Quantitative (totals correct) and qualitative (error types and (in)appropriate switching) aspects were measured. Impaired retrieval occurred in Frisian (Language 1) and Dutch (Language 2), with a significant effect of AoA on naming in both languages. Earlier acquired words were better preserved and retrieved. Performance was identical across languages, but better in Dutch when controlling for covariates. However, participants demonstrated more inappropriate code switching within the Frisian test setting. On qualitative analysis, no differences in overall error distribution were found between languages for early or late acquired words. There existed a significantly higher percentage of semantically than visually-related errors. These findings have implications for understanding problems in lexical retrieval among bilingual individuals with dementia and its relation to decline in other cognitive functions which may play a role in inappropriate code switching. We discuss the findings in the light of the close relationship between Frisian and Dutch and the pattern of usage across the life-span.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies

PubMed Central

Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-01-01

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods’ performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. PMID:27993672

Features of electronic structure of hypovalent lithides ALi/sub k/ and ALi/sub k+1//sup +/

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

Klimenko, N.M.; Mebel', A.M.; Charkin, O.P.

The features of the chemical bonding and the behavior of the original energies of the lithides ALi/sub k/ and ALi/sub K+1//sup +/ have been analyzed on the basis of nonempirical calculations in the MP3/(DZHD + P/sub A/) approximation. It has been found that the new A-Li bond appearing upon the addition of Li/sup +/ to Ali/sub k/ is formed with the participation of only the p/sub A/ AO's from the atom A. In contrast to the case of the hydrides AK/sub k/ and the fluorides AF/sub k/, in the case of the lithides ALi/sub k/ and ALi/sub k+1//sup +/, themore » lone pair of the atom A consists of its almost pure s/sub A/ AO, which maintains its spherical shape, is not active stereochemically, and practically does not participate in the bonding. The lithides ALi/sub k/ and Ali/sub k+1//sup +/ (such as CLi/sub 2/, Cli/sub 3//sup +/, NLi/sub 3/, NLi/sub 4//sup +/, OLi/sub 2/, OLi/sub 3//sup +/, Fli, Fli/sub 2//sup +/, etc.) may be classified as hypovalent compounds, in which the number of valence AO's of the atom A participating in the bonding is smaller than the number of atoms of Li directly bonded to the atom A. The bonding in them is delocalized over all the atoms comparing the molecule, and the two-center approach and Gillespie's rules are, in principle, not suitable.« less

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

PubMed

Manna, Debashree; Kesharwani, Manoj K; Sylvetsky, Nitai; Martin, Jan M L

2017-07-11

Benchmark ab initio energies for BEGDB and WATER27 data sets have been re-examined at the MP2 and CCSD(T) levels with both conventional and explicitly correlated (F12) approaches. The basis set convergence of both conventional and explicitly correlated methods has been investigated in detail, both with and without counterpoise corrections. For the MP2 and CCSD-MP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (T) term, since it does not benefit from F12. CCSD(F12*) converges somewhat faster with the basis set than CCSD-F12b for the CCSD-MP2 term. The performance of various DFT methods is also evaluated for the BEGDB data set, and results show that Head-Gordon's ωB97X-V and ωB97M-V functionals outperform all other DFT functionals. Counterpoise-corrected DSD-PBEP86 and raw DSD-PBEPBE-NL also perform well and are close to MP2 results. In the WATER27 data set, the anionic (deprotonated) water clusters exhibit unacceptably slow basis set convergence with the regular cc-pVnZ-F12 basis sets, which have only diffuse s and p functions. To overcome this, we have constructed modified basis sets, denoted aug-cc-pVnZ-F12 or aVnZ-F12, which have been augmented with diffuse functions on the higher angular momenta. The calculated final dissociation energies of BEGDB and WATER27 data sets are available in the Supporting Information. Our best calculated dissociation energies can be reproduced through n-body expansion, provided one pushes to the basis set and electron correlation limit for the two-body term; for the three-body term, post-MP2 contributions (particularly CCSD-MP2) are important for capturing the three-body dispersion effects. Terms beyond four-body can be adequately captured at the MP2-F12 level.

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

A Prediction of the Damping Properties of Hindered Phenol AO-60/polyacrylate Rubber (AO-60/ACM) Composites through Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Yang, Da-Wei; Zhao, Xiu-Ying; Zhang, Geng; Li, Qiang-Guo; Wu, Si-Zhu

2016-05-01

Molecule dynamics (MD) simulation, a molecular-level method, was applied to predict the damping properties of AO-60/polyacrylate rubber (AO-60/ACM) composites before experimental measures were performed. MD simulation results revealed that two types of hydrogen bond, namely, type A (AO-60) -OH•••O=C- (ACM), type B (AO-60) - OH•••O=C- (AO-60) were formed. Then, the AO-60/ACM composites were fabricated and tested to verify the accuracy of the MD simulation through dynamic mechanical thermal analysis (DMTA). DMTA results showed that the introduction of AO-60 could remarkably improve the damping properties of the composites, including the increase of glass transition temperature (Tg) alongside with the loss factor (tan δ), also indicating the AO-60/ACM(98/100) had the best damping performance amongst the composites which verified by the experimental.

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

The Possible Pre- and Post-UVA Radiation Protective Effect of Amaranth Oil on Human Skin Fibroblast Cells.

PubMed

Wolosik, Katarzyna; Zareba, Ilona; Surazynski, Arkadiusz; Markowska, Agnieszka

2017-07-01

The health effects of Amaranth Oil (AO) are attributed to its specific chemical composition. That makes it an outstanding natural product for the prevention and treatment of ultraviolet (UV) irradiation-related pathologies such as sunburn, photoaging, photoimmunosuppression, and photocarcinogenesis. Most of the studies are taken on animal model, and there is a lack of research on the endogenous effect of AO on fibroblast level, where UVA takes it harmful place. The aim of this study was evaluation if AO can protect or abolish UVA exposure effect on human skin fibroblast. The 0.1% AO, 0.25% AO, and 0.5% AO concentration and irradiation for 15 min under UVA-emitting lamp were studied in various condition. In all experiments, the mean values for six assays ± standard deviations were calculated. Pretreatment with various concentrations of AO was tested. The highest concentration of AO where cell survival was observed was 0.5%. Cytotoxicity assays provided evidence for pre- and post-UVA protective effect of 0.1% AO among three tested concentrations. The results also provide evidence that UVA has inhibitory effect on collagen biosynthesis in confluent skin fibroblast, but presence of 0.1% AO abolishes pre- and post-UVA effect comparing to other used AO concentration. The assessment results on DNA biosynthesis show the significant abolished post-UVA effect when 0.1% and 0.5% of AO were added. AO gives pre- and post-UVA protection in low concentration. This provides the evidence for using it not as a main protective factor against UV but as one of the combined components in cosmetic formulation. The recommended Amaranth Oil (AO) concentration in cosmetic formulation is between 0.1 and 5%Pretreatment with various concentrations of AO suggests to use the highest 0.5% concentration of AO in human skin fibroblast culturesThe 0.1% of AO in fibroblast cultures, protects and abolishes effect of ultraviolet A (UVA) exposureUVA has inhibitory effect on collagen biosynthesis in skin fibroblast, but presence of 0.1% AO abolishes pre- and post-UVA effectThe abolished post-UVA effect occurs when 0.1% and 0.5% of AO were added on DNA biosynthesis. Abbreviations used: AO: Amaranth Oil.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use of the 3C(D) Ansatz is preferred for MP2-F12 CBS extrapolations. Optimal values of the geminal Slater exponent are presented for the diagonal, fixed amplitude Ansatz in MP2-F12 calculations, and these are also recommended for CCSD-F12b calculations.

Improving the temperature characteristics and catalytic efficiency of a mesophilic xylanase from Aspergillus oryzae, AoXyn11A, by iterative mutagenesis based on in silico design.

PubMed

Li, Xue-Qing; Wu, Qin; Hu, Die; Wang, Rui; Liu, Yan; Wu, Min-Chen; Li, Jian-Fang

2017-12-01

To improve the temperature characteristics and catalytic efficiency of a glycoside hydrolase family (GHF) 11 xylanase from Aspergillus oryzae (AoXyn11A), its variants were predicted based on in silico design. Firstly, Gly 21 with the maximum B-factor value, which was confirmed by molecular dynamics (MD) simulation on the three-dimensional structure of AoXyn11A, was subjected to site-saturation mutagenesis. Thus, one variant with the highest thermostability, AoXyn11A G21I , was selected from the mutagenesis library, E. coli/Aoxyn11A G21X (X: any one of 20 amino acids). Secondly, based on the primary structure multiple alignment of AoXyn11A with seven thermophilic GHF11 xylanases, AoXyn11A Y13F or AoXyn11A G21I-Y13F , was designed by replacing Tyr 13 in AoXyn11A or AoXyn11A G21I with Phe. Finally, three variant-encoding genes, Aoxyn11A G21I , Aoxyn11A Y13F and Aoxyn11A G21I-Y13F , were constructed by two-stage whole-plasmid PCR method, and expressed in Pichia pastoris GS115, respectively. The temperature optimum (T opt ) of recombinant (re) AoXyn11A G21I-Y13F was 60 °C, being 5 °C higher than that of reAoXyn11A G21I or reAoXyn11A Y13F , and 10 °C higher than that of reAoXyn11A. The thermal inactivation half-life (t 1/2 ) of reAoXyn11A G21I-Y13F at 50 °C was 240 min, being 40-, 3.4- and 2.5-fold longer than those of reAoXyn11A, reAoXyn11A G21I and reAoXyn11A Y13F . The melting temperature (T m ) values of reAoXyn11A, reAoXyn11A G21I , reAoXyn11A Y13F and reAoXyn11A G21I-Y13F were 52.3, 56.5, 58.6 and 61.3 °C, respectively. These findings indicated that the iterative mutagenesis of both Gly21Ile and Tyr13Phe improved the temperature characteristics of AoXyn11A in a synergistic mode. Besides those, the catalytic efficiency (k cat /K m ) of reAoXyn11A G21I-Y13F was 473.1 mL mg -1 s -1 , which was 1.65-fold higher than that of reAoXyn11A.

Identification and functional characterisation of an allene oxide synthase from grapevine (Vitis vinifera L. Sauvignon blanc).

PubMed

Dumin, Walftor; Rostas, Michael; Winefield, Christopher

2018-06-01

Jasmonic acid (JA) is known to be an important phytohormone that orchestrates plant defence mechanisms against a range of herbivores and pathogens. Studies have suggested allene oxide synthase (AOS; E.C 4.2.1.92), the first committed step in JA biosynthesis, is essential for JA biosynthesis, yet clear evidence of its role as a biosynthetic regulatory point is lacking, in the main due to conflicting results derived from transgenic studies. However other studies lend support to a biosynthetic regulatory role for AOS. These studies have suggested that certain amino acid substitutions can increase the biosynthetic capacity of the enzyme and consequently improve pathogen tolerance in plants. To explore the role of AOS in Grapevine we isolated and functionally characterised this enzyme for the first time from Vitis vinifera L. Sauvignon blanc. The cloned AOS consisted of a single 1563 bp open reading frame. Comparative sequence analysis showed that the cloned gene (VvAOS) was highly conserved compared to those from other species. Complementation of an Arabidopsis AOS null mutant (aos) with VvAOS recovered the male sterile mutant phenotype and confirmed its function. Transcript analysis showed that VvAOS was wound responsive in leaves and was detectable in most tissues, with the highest levels of transcript in the mesocarp (pulp) of mature berries. Sub-cellular localisation of the VvAOS protein indicated that VvAOS is associated with the chloroplast membrane. Unexpectedly high levels of VvAOS transcript in complemented aos lines did not lead to predicted increases in JA. We have functionally characterised the sole AOS from Grapevine. Patterns of transcript accumulation in grapevine suggest roles in growth, development as well as an important role for JA in fruit ripening. Expression of VvAOS in Arabidopsis suggest complex epigenetic interactions between transgenic and endogenous AOS alleles, providing a possible explanation for why transgenic studies of AOS have delivered conflicting data pointing to a questionable role of AOS as a key regulatory point in JA biosynthesis.

Apple fruit copper amine oxidase isoforms: peroxisomal MdAO1 prefers diamines as substrates, whereas extracellular MdAO2 exclusively utilizes monoamines.

PubMed

Zarei, Adel; Trobacher, Christopher P; Cooke, Alison R; Meyers, Ashley J; Hall, J Christopher; Shelp, Barry J

2015-01-01

4-Aminobutyrate (GABA) accumulates in apple fruit during controlled atmosphere storage. A potential source of GABA is the polyamine putrescine, which can be oxidized via copper-containing amine oxidase (CuAO), resulting in the production 4-aminobutanal/Δ(1)-pyrroline, with the consumption of O2 and release of H2O2 and ammonia. Five putative CuAO genes (MdAO genes) were cloned from apple (Malus domestica Borkh. cv. Empire) fruit, and the deduced amino acid sequences found to contain the active sites typically conserved in CuAOs. Genes encoding two of these enzymes, MdAO1 and MdAO2, were highly expressed in apple fruit and selected for further analysis. Amino acid sequence analysis predicted the presence of a C-terminal peroxisomal targeting signal 1 tripeptide in MdAO1 and an N-terminal signal peptide and N-glycosylation site in MdAO2. Transient expression of green fluorescent fusion proteins in Arabidopsis protoplasts or onion epidermal cells revealed a peroxisomal localization for MdAO1 and an extracellular localization for MdAO2. The enzymatic activities of purified recombinant MdAO1 and MdAO2 were measured continuously as H2O2 production using a coupled reaction. MdAO1 did not use monoamines or polyamines and displayed high catalytic efficiency for 1,3-diaminopropane, putrescine and cadaverine, whereas MdAO2 exclusively utilized aliphatic and aromatic monoamines, including 2-phenylethylamine and tyramine. Together, these results indicate that MdAO1 may contribute to GABA production via putrescine oxidation in the peroxisome of apple fruit under controlled atmosphere conditions. MdAO2 seems to be involved in deamination of 2-phenylethylamine, which is a step in the biosynthesis of 2-phenylethanol, a contributor to fruit flavor and flower fragrance. © The Author 2014. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

Suppression of Plant Immune Responses by the Pseudomonas savastanoi pv. savastanoi NCPPB 3335 Type III Effector Tyrosine Phosphatases HopAO1 and HopAO2

PubMed Central

Castañeda-Ojeda, María Pilar; Moreno-Pérez, Alba; Ramos, Cayo; López-Solanilla, Emilia

2017-01-01

The effector repertoire of the olive pathogen P. savastanoi pv. savastanoi NCPPB 3335 includes two members of the HopAO effector family, one of the most diverse T3E families of the P. syringae complex. The study described here explores the phylogeny of these dissimilar members, HopAO1 and HopAO2, among the complex and reveals their activities as immune defense suppressors. Although HopAO1 is predominantly encoded by phylogroup 3 strains isolated from woody organs of woody hosts, both HopAO1 and HopAO2 are phylogenetically clustered according to the woody/herbaceous nature of their host of isolation, suggesting host specialization of the HopAO family across the P. syringae complex. HopAO1 and HopAO2 translocate into plant cells and show hrpL-dependent expression, which allows their classification as actively deployed type III effectors. Our data also show that HopAO1 and HopAO2 possess phosphatase activity, a hallmark of the members of this family. Both of them exert an inhibitory effect on early plant defense responses, such as ROS production and callose deposition, and are able to suppress ETI responses induced by the effectorless polymutant of P. syringae pv. tomato DC3000 (DC3000D28E) in Nicotiana. Moreover, we demonstrate that a ΔhopAO1 mutant of P. savastanoi NCPBB 3335 exhibits a reduced fitness and virulence in olive plants, which supports the relevance of this effector during the interaction of this strain with its host plants. This work contributes to the field with the first report regarding functional analysis of HopAO homologs encoded by P. syringae or P. savastanoi strains isolated from woody hosts. PMID:28529516

Determination of ACC-induced cell-programmed death in roots of Vicia faba ssp. minor seedlings by acridine orange and ethidium bromide staining.

PubMed

Byczkowska, Anna; Kunikowska, Anita; Kaźmierczak, Andrzej

2013-02-01

Fluorescence staining with acridine orange (AO) and ethidium bromide (EB) showed that nuclei of cortex root cells of 1-aminocyclopropane-1-carboxylic acid (ACC)-treated Vicia faba ssp. minor seedlings differed in color. Measurement of resultant fluorescence intensity (RFI) showed that it increased when the color of nuclear chromatin was changed from green to red, indicating that EB moved to the nuclei via the cell membrane which lost its integrity and stained nuclei red. AO/EB staining showed that changes in color of the nuclear chromatin were accompanied by DNA condensation, nuclei fragmentation, and chromatin degradation which were also shown after 4,6-diamidino-2-phenylindol staining. These results indicate that ACC induced programmed cell death. The increasing values of RFI together with the corresponding morphological changes of nuclear chromatin were the basis to prepare the standard curve; cells with green unchanged nuclear chromatin were alive while those with dark orange and bright red nuclei were dead. The cells with nuclei with green-yellow, yellow-orange, and bright orange chromatin with or without their condensation and fragmentation chromatin were dying. The prepared curve has became the basis to draw up the digital method for detection and determination of the number of living, dying, and dead cells in an in planta system and revealed that ACC induced death in about 20% of root cortex cells. This process was accompanied by increase in ion leakage, shortening of cells and whole roots, as well as by increase in weight and width of the apical part of roots and appearance of few aerenchymatic spaces while not by internucleosomal DNA degradation.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Comparison of fMRI analysis methods for heterogeneous BOLD responses in block design studies.

PubMed

Liu, Jia; Duffy, Ben A; Bernal-Casas, David; Fang, Zhongnan; Lee, Jin Hyung

2017-02-15

A large number of fMRI studies have shown that the temporal dynamics of evoked BOLD responses can be highly heterogeneous. Failing to model heterogeneous responses in statistical analysis can lead to significant errors in signal detection and characterization and alter the neurobiological interpretation. However, to date it is not clear that, out of a large number of options, which methods are robust against variability in the temporal dynamics of BOLD responses in block-design studies. Here, we used rodent optogenetic fMRI data with heterogeneous BOLD responses and simulations guided by experimental data as a means to investigate different analysis methods' performance against heterogeneous BOLD responses. Evaluations are carried out within the general linear model (GLM) framework and consist of standard basis sets as well as independent component analysis (ICA). Analyses show that, in the presence of heterogeneous BOLD responses, conventionally used GLM with a canonical basis set leads to considerable errors in the detection and characterization of BOLD responses. Our results suggest that the 3rd and 4th order gamma basis sets, the 7th to 9th order finite impulse response (FIR) basis sets, the 5th to 9th order B-spline basis sets, and the 2nd to 5th order Fourier basis sets are optimal for good balance between detection and characterization, while the 1st order Fourier basis set (coherence analysis) used in our earlier studies show good detection capability. ICA has mostly good detection and characterization capabilities, but detects a large volume of spurious activation with the control fMRI data. Copyright © 2016 Elsevier Inc. All rights reserved.

Experience with compound words influences their processing: An eye movement investigation with English compound words.

PubMed

Juhasz, Barbara J

2016-11-14

Recording eye movements provides information on the time-course of word recognition during reading. Juhasz and Rayner [Juhasz, B. J., & Rayner, K. (2003). Investigating the effects of a set of intercorrelated variables on eye fixation durations in reading. Journal of Experimental Psychology: Learning, Memory and Cognition, 29, 1312-1318] examined the impact of five word recognition variables, including familiarity and age-of-acquisition (AoA), on fixation durations. All variables impacted fixation durations, but the time-course differed. However, the study focused on relatively short, morphologically simple words. Eye movements are also informative for examining the processing of morphologically complex words such as compound words. The present study further examined the time-course of lexical and semantic variables during morphological processing. A total of 120 English compound words that varied in familiarity, AoA, semantic transparency, lexeme meaning dominance, sensory experience rating (SER), and imageability were selected. The impact of these variables on fixation durations was examined when length, word frequency, and lexeme frequencies were controlled in a regression model. The most robust effects were found for familiarity and AoA, indicating that a reader's experience with compound words significantly impacts compound recognition. These results provide insight into semantic processing of morphologically complex words during reading.

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

PubMed

Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

2016-01-01

This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

Simulation of DKIST solar adaptive optics system

NASA Astrophysics Data System (ADS)

Marino, Jose; Carlisle, Elizabeth; Schmidt, Dirk

2016-07-01

Solar adaptive optics (AO) simulations are a valuable tool to guide the design and optimization process of current and future solar AO and multi-conjugate AO (MCAO) systems. Solar AO and MCAO systems rely on extended object cross-correlating Shack-Hartmann wavefront sensors to measure the wavefront. Accurate solar AO simulations require computationally intensive operations, which have until recently presented a prohibitive computational cost. We present an update on the status of a solar AO and MCAO simulation tool being developed at the National Solar Observatory. The simulation tool is a multi-threaded application written in the C++ language that takes advantage of current large multi-core CPU computer systems and fast ethernet connections to provide accurate full simulation of solar AO and MCAO systems. It interfaces with KAOS, a state of the art solar AO control software developed by the Kiepenheuer-Institut fuer Sonnenphysik, that provides reliable AO control. We report on the latest results produced by the solar AO simulation tool.

Isoplanatic patch of the human eye for arbitrary wavelengths

NASA Astrophysics Data System (ADS)

Han, Guoqing; Cao, Zhaoliang; Mu, Quanquan; Wang, Yukun; Li, Dayu; Wang, Shaoxin; Xu, Zihao; Wu, Daosheng; Hu, Lifa; Xuan, Li

2018-03-01

The isoplanatic patch of the human eye is a key parameter for the adaptive optics system (AOS) designed for retinal imaging. The field of view (FOV) usually sets to the same size as the isoplanatic patch to obtain high resolution images. However, it has only been measured at a specific wavelength. Here we investigate the wavelength dependence of this important parameter. An optical setup is initially designed and established in a laboratory to measure the isoplanatic patch at various wavelengths (655 nm, 730 nm and 808 nm). We established the Navarro wide-angle eye model in Zemax software to further validate our results, which suggested high consistency between the two. The isoplanatic patch as a function of wavelength was obtained within the range of visible to near-infrared, which can be expressed as: θ=0.0028 λ - 0 . 74. This work is beneficial for the AOS design for retinal imaging.

Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

NASA Astrophysics Data System (ADS)

van Hoeve, Miriam D.; Klobukowski, Mariusz

2018-03-01

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Cross-cultural adaptation and validation of the Ankle Osteoarthritis Scale for use in French-speaking populations.

PubMed

Angers, Magalie; Svotelis, Amy; Balg, Frederic; Allard, Jean-Pascal

2016-04-01

The Ankle Osteoarthritis Scale (AOS) is a self-administered score specific for ankle osteoarthritis (OA) with excellent reliability and strong construct and criterion validity. Many recent randomized multicentre trials have used the AOS, and the involvement of the French-speaking population is limited by the absence of a French version. Our goal was to develop a French version and validate the psychometric properties to assure equivalence to the original English version. Translation was performed according to American Association of Orthopaedic Surgeons (AAOS) 2000 guidelines for cross-cultural adaptation. Similar to the validation process of the English AOS, we evaluated the psychometric properties of the French version (AOS-Fr): criterion validity (AOS-Fr v. Western Ontario and McMaster Universities Arthritis Index [WOMAC] and SF-36 scores), construct validity (AOS-Fr correlation to single heel-lift test), and reliability (AOS-Fr test-retest). Sixty healthy individuals tested a prefinal version of the AOS-Fr for comprehension, leading to modifications and a final version that was approved by C. Saltzman, author of the AOS. We then recruited patients with ankle OA for evaluation of the AOS-Fr psychometric properties. Twenty-eight patients with ankle OA participated in the evaluation. The AOS-Fr showed strong criterion validity (AOS:WOMAC r = 0.709 and AOS:SF-36 r = -0.654) and construct validity (r = 0.664) and proved to be reliable (test-retest intraclass correlation coefficient = 0.922). The AOS-Fr is a reliable and valid score equivalent to the English version in terms of psychometric properties, thus is available for use in multicentre trials.

The influence of emotional stress on Doppler-derived aortic peak velocity in boxer dogs.

PubMed

Pradelli, D; Quintavalla, C; Crosta, M C; Mazzoni, L; Oliveira, P; Scotti, L; Brambilla, P; Bussadori, C

2014-01-01

Subaortic stenosis (SAS) is a common congenital heart disease in Boxers. Doppler-derived aortic peak velocity (AoPV) is a diagnostic criterion for the disease. To investigate the influence of emotional stress during echocardiographic examination on AoPV in normal and SAS-affected Boxers. To evaluate the effects of aortic root diameters on AoPV in normal Boxers. DOGS: Two hundred and fifteen normal and 19 SAS-affected Boxers. The AoPV was recorded at the beginning of echocardiographic examination (T0), and when the emotional stress of the dog was assumed to decrease based on behavioral parameters and heart rate (T1). AoPV0-AoPV1 was calculated. In normal dogs, stroke volume index was calculated at T0 and T1. Aortic root diameters were measured and their relationship with AoPV and AoPV0-AoPV1 was evaluated. In normal dogs, AoPV was higher at T0 (median, 1.95 m/s; range, 1.60-2.50 m/s) than at T1 (median, 1.76 m/s; range, 1.40-2.20 m/s; P < .0001; reduction 9.2%). The stroke volume index at T0 also was greater than at T1 (P < .0001). Weak negative correlations were detected between aortic root size and aortic velocities. In SAS-affected dogs, AoPV0 was higher than AoPV1 (P < .0001; reduction 7.3%). Aortic peak velocity was affected by emotional stress during echocardiographic examination both in SAS-affected and normal Boxers. In normal Boxers, aortic root size weakly affected AoPVs, but did not affect AoPV0-AoPV1. Stroke volume seems to play a major role in stress-related AoPV increases in normal Boxers. Emotional stress should be taken into account when screening for SAS in the Boxer breed. Copyright © 2014 by the American College of Veterinary Internal Medicine.

Informing Urban Decision Making with an Array of Things

NASA Astrophysics Data System (ADS)

Jacob, R. L.; Catlett, C.; Beckman, P. H.; Sankaran, R.

2015-12-01

Over the next several decades, the population of the world's cities is projected to nearly double, increasing by 2.6 billion people and requiring massive urban expansion globally. This massive growth in urban density and scale will compound ongoing city challenges related to climate change, energy, infrastructure, public health, and more. Cities are using data they already collect such as 311 calls, bus and train operations, street repair orders, census data and building permits to help understand the complex interactions between the human, built and natural systems within a city and inform their decision making. Helping to guide urban decision-making is The Array of Things (AoT): a new tool for measuring many aspects of the physical environment of urban areas at the city block scale with continuous, reliable, integrated data from a variety of sensors. An AoT node includes multiple sensors to measure basic meteorological quantities such as pressure, temperature and humidity as well as light and trace gases such as carbon monoxide, nitrogen dioxide, sulfur dioxide and ozone. The sensors operate 24/7 with ingest frequencies as high as 1Hz. The nodes are modular and allow new sensors to be added or swapped out. The hardware/software backbone of an AoT node is provided by the Waggle architecture. Each AoT node includes, via Waggle, compute power from a single board computer running Linux that allows data to be processed in-situ and, if needed, command and control of components of the node. Data is communicated in near real-time typically through WiFi, 3G or wired ethernet to a designated host and resilience is built-in to prevent data loss if communication is disrupted. The AoT includes a software stack with a programmable API and cloud-based infrastructure for performing data ingest and further analysis. The first full instance of AoT will comprise 500 nodes deployed in the City of Chicago, each with power, Internet, and a base set of sensing and embedded information systems capabilities. A prototype of the Array of Things consisting of 12 nodes has been deployed on the campus of the University of Chicago and initial data from the array will be presented.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

AOF LTAO mode: reconstruction strategy and first test results

NASA Astrophysics Data System (ADS)

Oberti, Sylvain; Kolb, Johann; Le Louarn, Miska; La Penna, Paolo; Madec, Pierre-Yves; Neichel, Benoit; Sauvage, Jean-François; Fusco, Thierry; Donaldson, Robert; Soenke, Christian; Suárez Valles, Marcos; Arsenault, Robin

2016-07-01

GALACSI is the Adaptive Optics (AO) system serving the instrument MUSE in the framework of the Adaptive Optics Facility (AOF) project. Its Narrow Field Mode (NFM) is a Laser Tomography AO (LTAO) mode delivering high resolution in the visible across a small Field of View (FoV) of 7.5" diameter around the optical axis. From a reconstruction standpoint, GALACSI NFM intends to optimize the correction on axis by estimating the turbulence in volume via a tomographic process, then projecting the turbulence profile onto one single Deformable Mirror (DM) located in the pupil, close to the ground. In this paper, the laser tomographic reconstruction process is described. Several methods (virtual DM, virtual layer projection) are studied, under the constraint of a single matrix vector multiplication. The pseudo-synthetic interaction matrix model and the LTAO reconstructor design are analysed. Moreover, the reconstruction parameter space is explored, in particular the regularization terms. Furthermore, we present here the strategy to define the modal control basis and split the reconstruction between the Low Order (LO) loop and the High Order (HO) loop. Finally, closed loop performance obtained with a 3D turbulence generator will be analysed with respect to the most relevant system parameters to be tuned.

A study of progress of labour using intrapartum translabial ultrasound, assessing head station, direction, and angle of descent.

PubMed

Tutschek, B; Braun, T; Chantraine, F; Henrich, W

2011-01-01

Intrapartum translabial ultrasound (ITU) has the potential to objectively and quantitatively assess the progress of labour. The relationships between the different ITU parameters and their development during normal term labour have not been studied. Observational study. University teaching hospital. Labouring women with normal term fetuses in cephalic presentation. Intrapartum translabial ultrasound measurements for 'head station', 'head direction', and 'angle of descent' (AoD) were taken in 50 labouring women, compared, studied for repeatability, and correlated with the progress of labour. Reproducibility and correlation of ITU parameters and their pattern of changes during labour. All three ITU parameters were clinically well reproducible. AoD and head station were interchangeable, and could be calculated from each other. Head station and head direction changed in a typical pattern along the birth canal. Time to delivery correlated with ITU head station. Intrapartum translabial ultrasound is a simple technique that improves the understanding of normal and abnormal labour, enables the objective measurement of birth progress and provides a more scientific basis for assessing labour. © 2010 The Authors Journal compilation © RCOG 2010 BJOG An International Journal of Obstetrics and Gynaecology.

Analysis of an acyl-CoA binding protein in Aspergillus oryzae that undergoes unconventional secretion.

PubMed

Kwon, Hee Su; Kawaguchi, Kouhei; Kikuma, Takashi; Takegawa, Kaoru; Kitamoto, Katsuhiko; Higuchi, Yujiro

2017-11-04

Acyl-CoA binding protein (ACBP) plays important roles in the metabolism of lipids in eukaryotic cells. In the industrially important filamentous fungus Aspergillus oryzae, although we have previously demonstrated that the A. oryzae ACBP (AoACBP) localizes to punctate structures and exhibits long-range motility, which is dependent on autophagy-related proteins, the physiological role of AoACBP remains elusive. Here, we describe identification and characterization of another ACBP from A. oryzae; we named this ACBP as AoAcb2 and accordingly renamed AoACBP as AoAcb1. The deduced amino acid sequence of AoAcb2 lacked a signal peptide. Phylogenetic analysis classified AoAcb2 into a clade that was same as the ACBP Acb1 of the model yeast Saccharomyces cerevisiae, but was different from that of AoAcb1. In contrast to punctate localization of AoAcb1, AoAcb2 was found to be dispersedly distributed in the cytoplasm, as was previously observed for the S. cerevisiae Acb1. Since we could not generate an Aoacb2 disruptant, we created an Aoacb2 conditional mutant that exhibited less growth under Aoacb2-repressed condition, suggesting that Aoacb2 is an essential gene for growth. Moreover, we observed that A. oryzae AoAcb2, but not A. oryzae AoAcb1, was secreted under carbon-starved condition, suggesting that AoAcb2 might be secreted via the unconventional protein secretion (UPS) pathway, just like S. cerevisiae Acb1. We also demonstrated that the unconventional secretion of AoAcb2 was dependent on the t-SNARE AoSso1, but was independent of the autophagy-related protein AoAtg1, suggesting that the unconventional secretion of AoAcb2, unlike that of S. cerevisiae Acb1, via the UPS pathway, is not regulated by the autophagy machinery. Thus, the filamentous fungus A. oryzae harbors two types of ACBPs, one of which appears to be essential for growth and undergoes unconventional secretion. Copyright © 2017 Elsevier Inc. All rights reserved.

Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

On the basis set convergence of electron–electron entanglement measures: helium-like systems

PubMed Central

Hofer, Thomas S.

2013-01-01

A systematic investigation of three different electron–electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li+ and Be2+ using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one–electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li+ and Be2+. In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used. PMID:24790952

On the basis set convergence of electron-electron entanglement measures: helium-like systems.

PubMed

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

Orbital-Dependent Density Functionals for Chemical Catalysis

DTIC Science & Technology

2014-10-17

noncollinear density functional theory to show that the low-spin state of Mn3 in a model of the oxygen -evolving complex of photosystem II avoids...DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc- pV5Z-DK basis set for oxygen ) and to nonrelativistic all...cc-pV5Z basis set for oxygen ). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic

Electric dipole moment of diatomic molecules by configuration interaction. IV.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Subcellular localization of acyl-CoA binding protein in Aspergillus oryzae is regulated by autophagy machinery.

PubMed

Kawaguchi, Kouhei; Kikuma, Takashi; Higuchi, Yujiro; Takegawa, Kaoru; Kitamoto, Katsuhiko

2016-11-04

In eukaryotic cells, acyl-CoA binding protein (ACBP) is important for cellular activities, such as in lipid metabolism. In the industrially important fungus Aspergillus oryzae, the ACBP, known as AoACBP, has been biochemically characterized, but its physiological function is not known. In the present study, although we could not find any phenotype of AoACBP disruptants in the normal growth conditions, we examined the subcellular localization of AoACBP to understand its physiological function. Using an enhanced green fluorescent protein (EGFP)-tagged AoACBP construct we showed that AoACBP localized to punctate structures in the cytoplasm, some of which moved inside the cells in a microtubule-dependent manner. Further microscopic analyses showed that AoACBP-EGFP co-localized with the autophagy marker protein AoAtg8 tagged with red fluorescent protein (mDsRed). Expression of AoACBP-EGFP in disruptants of autophagy-related genes revealed aggregation of AoACBP-EGFP fluorescence in the cytoplasm of Aoatg1, Aoatg4 and Aoatg8 disruptant cells. However, in cells harboring disruption of Aoatg15, which encodes a lipase for autophagic body, puncta of AoACBP-EGFP fluorescence accumulated in vacuoles, indicating that AoACBP is transported to vacuoles via the autophagy machinery. Collectively, these results suggest the existence of a regulatory mechanism between AoACBP localization and autophagy. Copyright © 2016 Elsevier Inc. All rights reserved.

A possible cause of the AO polarity reversal from winter to summer in 2010 and its relation to hemispheric extreme summer weather

NASA Astrophysics Data System (ADS)

Otomi, Yuriko; Tachibana, Yoshihiro; Nakamura, Tetsu

2013-04-01

In 2010, the Northern Hemisphere, in particular Russia and Japan, experienced an abnormally hot summer characterized by record-breaking warm temperatures and associated with a strongly positive Arctic Oscillation (AO), that is, low pressure in the Arctic and high pressure in the midlatitudes. In contrast, the AO index the previous winter and spring (2009/2010) was record-breaking negative. The AO polarity reversal that began in summer 2010 can explain the abnormally hot summer. The winter sea surface temperatures (SST) in the North Atlantic Ocean showed a tripolar anomaly pattern—warm SST anomalies over the tropics and high latitudes and cold SST anomalies over the midlatitudes—under the influence of the negative AO. The warm SST anomalies continued into summer 2010 because of the large oceanic heat capacity. A model simulation strongly suggested that the AO-related summertime North Atlantic oceanic warm temperature anomalies remotely caused blocking highs to form over Europe, which amplified the positive summertime AO. Thus, a possible cause of the AO polarity reversal might be the "memory" of the negative winter AO in the North Atlantic Ocean, suggesting an interseasonal linkage of the AO in which the oceanic memory of a wintertime negative AO induces a positive AO in the following summer. Understanding of this interseasonal linkage may aid in the long-term prediction of such abnormal summer events.

A possible cause of the AO polarity reversal from winter to summer in 2010 and its relation to hemispheric extreme hot summer

NASA Astrophysics Data System (ADS)

Tachibana, Yoshihiro; Otomi, Yuriko; Nakamura, Tetsu

2013-04-01

In 2010, the Northern Hemisphere, in particular Russia and Japan, experienced an abnormally hot summer characterized by record-breaking warm temperatures and associated with a strongly positive Arctic Oscillation (AO), that is, low pressure in the Arctic and high pressure in the midlatitudes. In contrast, the AO index the previous winter and spring (2009/2010) was record-breaking negative. The AO polarity reversal that began in summer 2010 can explain the abnormally hot summer. The winter sea surface temperatures (SST) in the North Atlantic Ocean showed a tripolar anomaly pattern—warm SST anomalies over the tropics and high latitudes and cold SST anomalies over the midlatitudes—under the influence of the negative AO. The warm SST anomalies continued into summer 2010 because of the large oceanic heat capacity. A model simulation strongly suggested that the AO-related summertime North Atlantic oceanic warm temperature anomalies remotely caused blocking highs to form over Europe, which amplified the positive summertime AO. Thus, a possible cause of the AO polarity reversal might be the "memory" of the negative winter AO in the North Atlantic Ocean, suggesting an interseasonal linkage of the AO in which the oceanic memory of a wintertime negative AO induces a positive AO in the following summer. Understanding of this interseasonal linkage may aid in the long-term prediction of such abnormal summer events.

Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications

NASA Technical Reports Server (NTRS)

deGroh, Kim; Berger, Lauren; Roberts, Lily

2009-01-01

The purpose of this study was to determine the effect of atomic oxygen (AO) exposure on the hydrophilicity of nine different polymers for biomedical applications. Atomic oxygen treatment can alter the chemistry and morphology of polymer surfaces, which may increase the adhesion and spreading of cells on Petri dishes and enhance implant growth. Therefore, nine different polymers were exposed to atomic oxygen and water-contact angle, or hydrophilicity, was measured after exposure. To determine whether hydrophilicity remains static after initial atomic oxygen exposure, or changes with higher fluence exposures, the contact angles between the polymer and water droplet placed on the polymer s surface were measured versus AO fluence. The polymers were exposed to atomic oxygen in a 100-W, 13.56-MHz radio frequency (RF) plasma asher, and the treatment was found to significantly alter the hydrophilicity of non-fluorinated polymers. Pristine samples were compared with samples that had been exposed to AO at various fluence levels. Minimum and maximum fluences for the ashing trials were set based on the effective AO erosion of a Kapton witness coupon in the asher. The time intervals for ashing were determined by finding the logarithmic values of the minimum and maximum fluences. The difference of these two values was divided by the desired number of intervals (ideally 10). The initial desired fluence was then multiplied by this result (2.37), as was each subsequent desired fluence. The flux in the asher was determined to be approximately 3.0 x 10(exp 15) atoms/sq cm/sec, and each polymer was exposed to a maximum fluence of 5.16 x 10(exp 20) atoms/sq cm.

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

Wosnik, Martin; Bachant, Pete; Neary, Vincent Sinclair

CACTUS, developed by Sandia National Laboratories, is an open-source code for the design and analysis of wind and hydrokinetic turbines. While it has undergone extensive validation for both vertical axis and horizontal axis wind turbines, and it has been demonstrated to accurately predict the performance of horizontal (axial-flow) hydrokinetic turbines, its ability to predict the performance of crossflow hydrokinetic turbines has yet to be tested. The present study addresses this problem by comparing the predicted performance curves derived from CACTUS simulations of the U.S. Department of Energy’s 1:6 scale reference model crossflow turbine to those derived by experimental measurements inmore » a tow tank using the same model turbine at the University of New Hampshire. It shows that CACTUS cannot accurately predict the performance of this crossflow turbine, raising concerns on its application to crossflow hydrokinetic turbines generally. The lack of quality data on NACA 0021 foil aerodynamic (hydrodynamic) characteristics over the wide range of angles of attack (AoA) and Reynolds numbers is identified as the main cause for poor model prediction. A comparison of several different NACA 0021 foil data sources, derived using both physical and numerical modeling experiments, indicates significant discrepancies at the high AoA experienced by foils on crossflow turbines. Users of CACTUS for crossflow hydrokinetic turbines are, therefore, advised to limit its application to higher tip speed ratios (lower AoA), and to carefully verify the reliability and accuracy of their foil data. Accurate empirical data on the aerodynamic characteristics of the foil is the greatest limitation to predicting performance for crossflow turbines with semi-empirical models like CACTUS. Future improvements of CACTUS for crossflow turbine performance prediction will require the development of accurate foil aerodynamic characteristic data sets within the appropriate ranges of Reynolds numbers and AoA.« less

Age of acquisition and naming performance in Frisian-Dutch bilingual speakers with dementia

PubMed Central

Veenstra, Wencke S.; Huisman, Mark; Miller, Nick

2014-01-01

Age of acquisition (AoA) of words is a recognised variable affecting language processing in speakers with and without language disorders. For bi- and multilingual speakers their languages can be differentially affected in neurological illness. Study of language loss in bilingual speakers with dementia has been relatively neglected. Objective We investigated whether AoA of words was associated with level of naming impairment in bilingual speakers with probable Alzheimer's dementia within and across their languages. Methods Twenty-six Frisian-Dutch bilinguals with mild to moderate dementia named 90 pictures in each language, employing items with rated AoA and other word variable measures matched across languages. Quantitative (totals correct) and qualitative (error types and (in)appropriate switching) aspects were measured. Results Impaired retrieval occurred in Frisian (Language 1) and Dutch (Language 2), with a significant effect of AoA on naming in both languages. Earlier acquired words were better preserved and retrieved. Performance was identical across languages, but better in Dutch when controlling for covariates. However, participants demonstrated more inappropriate code switching within the Frisian test setting. On qualitative analysis, no differences in overall error distribution were found between languages for early or late acquired words. There existed a significantly higher percentage of semantically than visually-related errors. Conclusion These findings have implications for understanding problems in lexical retrieval among bilingual individuals with dementia and its relation to decline in other cognitive functions which may play a role in inappropriate code switching. We discuss the findings in the light of the close relationship between Frisian and Dutch and the pattern of usage across the life-span. PMID:29213911

An assessment of net primary productivity estimates using coupled physical-biogeochemical/earth system models in the Arctic Ocean

NASA Astrophysics Data System (ADS)

Lee, Y. J.; Matrai, P.; Friedrichs, M. A.; Saba, V. S.

2016-02-01

Net primary production (NPP) is the major source of energy for the Arctic Ocean (AO) ecosystem, as in most ecosystems. Reproducing current patterns of NPP is essential to understand the physical and biogeochemical controls in the present and the future AO. The Primary Productivity Algorithm Round Robin (PPARR) activity provides a framework to evaluate the skill and sensitivity of NPP as estimated by coupled global/regional climate models and earth system models in the AO. Here we compare results generated from 18 global/regional climate models and three earth system models with observations from a unique pan-Arctic data set (1959-2011) that includes in situ NPP (N=928 stations) and nitrate (N=678 stations). Models results showed a distribution similar to the in situ data distribution, except for the high values of integrated NPP data. Model skill of integrated NPP exhibited little difference as a function of sea ice condition (ice-free vs. ice-covered) and depth (shallow vs. deep), but performance of models varied significantly as a function of seasons. For example, simulated integrated NPP was underestimated in the beginning of the production season (April-June) compared to mid-summer (July and August) and had the highest variability in late summer and early fall (September-October). While models typically underestimated mean NPP, nitrate concentrations were overestimated. Overall, models performed better in reproducing nitrate than NPP in terms of differences in variability. The model performance was similar at all depths within the top 100 m, both in NPP and nitrate. Continual feedback, modification and improvement of the participating models and the resulting increase in model skill are the primary goals of the PPARR-5 AO exercise.

Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency.

PubMed

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-21

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

NASA Astrophysics Data System (ADS)

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-01

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Into the blue: AO science with MagAO in the visible

NASA Astrophysics Data System (ADS)

Close, Laird M.; Males, Jared R.; Follette, Katherine B.; Hinz, Phil; Morzinski, Katie; Wu, Ya-Lin; Kopon, Derek; Riccardi, Armando; Esposito, Simone; Puglisi, Alfio; Pinna, Enrico; Xompero, Marco; Briguglio, Runa; Quiros-Pacheco, Fernando

2014-08-01

We review astronomical results in the visible (λ<1μm) with adaptive optics. Other than a brief period in the early 1990s, there has been little astronomical science done in the visible with AO until recently. The most productive visible AO system to date is our 6.5m Magellan telescope AO system (MagAO). MagAO is an advanced Adaptive Secondary system at the Magellan 6.5m in Chile. This secondary has 585 actuators with < 1 msec response times (0.7 ms typically). We use a pyramid wavefront sensor. The relatively small actuator pitch (~23 cm/subap) allows moderate Strehls to be obtained in the visible (0.63-1.05 microns). We use a CCD AO science camera called "VisAO". On-sky long exposures (60s) achieve <30mas resolutions, 30% Strehls at 0.62 microns (r') with the VisAO camera in 0.5" seeing with bright R < 8 mag stars. These relatively high visible wavelength Strehls are made possible by our powerful combination of a next generation ASM and a Pyramid WFS with 378 controlled modes and 1000 Hz loop frequency. We'll review the key steps to having good performance in the visible and review the exciting new AO visible science opportunities and refereed publications in both broad-band (r,i,z,Y) and at Halpha for exoplanets, protoplanetary disks, young stars, and emission line jets. These examples highlight the power of visible AO to probe circumstellar regions/spatial resolutions that would otherwise require much larger diameter telescopes with classical infrared AO cameras.

Asparagus IRX9, IRX10, and IRX14A Are Components of an Active Xylan Backbone Synthase Complex that Forms in the Golgi Apparatus1[OPEN

PubMed Central

Zeng, Wei; Picard, Kelsey L.; Song, Lili; Wu, Ai-Min; Farion, Isabela M.; Zhao, Jia; Ford, Kris; Bacic, Antony

2016-01-01

Heteroxylans are abundant components of plant cell walls and provide important raw materials for the food, pharmaceutical, and biofuel industries. A number of studies in Arabidopsis (Arabidopsis thaliana) have suggested that the IRREGULAR XYLEM9 (IRX9), IRX10, and IRX14 proteins, as well as their homologs, are involved in xylan synthesis via a Golgi-localized complex termed the xylan synthase complex (XSC). However, both the biochemical and cell biological research lags the genetic and molecular evidence. In this study, we characterized garden asparagus (Asparagus officinalis) stem xylan biosynthesis genes (AoIRX9, AoIRX9L, AoIRX10, AoIRX14A, and AoIRX14B) by heterologous expression in Nicotiana benthamiana. We reconstituted and partially purified an active XSC and showed that three proteins, AoIRX9, AoIRX10, and AoIRX14A, are necessary for xylan xylosyltranferase activity in planta. To better understand the XSC structure and its composition, we carried out coimmunoprecipitation and bimolecular fluorescence complementation analysis to show the molecular interactions between these three IRX proteins. Using a site-directed mutagenesis approach, we showed that the DxD motifs of AoIRX10 and AoIRX14A are crucial for the catalytic activity. These data provide, to our knowledge, the first lines of biochemical and cell biological evidence that AoIRX9, AoIRX10, and AoIRX14A are core components of a Golgi-localized XSC, each with distinct roles for effective heteroxylan biosynthesis. PMID:26951434

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

Audiovisual spoken word training can promote or impede auditory-only perceptual learning: prelingually deafened adults with late-acquired cochlear implants versus normal hearing adults

PubMed Central

Bernstein, Lynne E.; Eberhardt, Silvio P.; Auer, Edward T.

2014-01-01

Training with audiovisual (AV) speech has been shown to promote auditory perceptual learning of vocoded acoustic speech by adults with normal hearing. In Experiment 1, we investigated whether AV speech promotes auditory-only (AO) perceptual learning in prelingually deafened adults with late-acquired cochlear implants. Participants were assigned to learn associations between spoken disyllabic C(=consonant)V(=vowel)CVC non-sense words and non-sense pictures (fribbles), under AV and then AO (AV-AO; or counter-balanced AO then AV, AO-AV, during Periods 1 then 2) training conditions. After training on each list of paired-associates (PA), testing was carried out AO. Across all training, AO PA test scores improved (7.2 percentage points) as did identification of consonants in new untrained CVCVC stimuli (3.5 percentage points). However, there was evidence that AV training impeded immediate AO perceptual learning: During Period-1, training scores across AV and AO conditions were not different, but AO test scores were dramatically lower in the AV-trained participants. During Period-2 AO training, the AV-AO participants obtained significantly higher AO test scores, demonstrating their ability to learn the auditory speech. Across both orders of training, whenever training was AV, AO test scores were significantly lower than training scores. Experiment 2 repeated the procedures with vocoded speech and 43 normal-hearing adults. Following AV training, their AO test scores were as high as or higher than following AO training. Also, their CVCVC identification scores patterned differently than those of the cochlear implant users. In Experiment 1, initial consonants were most accurate, and in Experiment 2, medial consonants were most accurate. We suggest that our results are consistent with a multisensory reverse hierarchy theory, which predicts that, whenever possible, perceivers carry out perceptual tasks immediately based on the experience and biases they bring to the task. We point out that while AV training could be an impediment to immediate unisensory perceptual learning in cochlear implant patients, it was also associated with higher scores during training. PMID:25206344

Audiovisual spoken word training can promote or impede auditory-only perceptual learning: prelingually deafened adults with late-acquired cochlear implants versus normal hearing adults.

PubMed

Bernstein, Lynne E; Eberhardt, Silvio P; Auer, Edward T

2014-01-01

Training with audiovisual (AV) speech has been shown to promote auditory perceptual learning of vocoded acoustic speech by adults with normal hearing. In Experiment 1, we investigated whether AV speech promotes auditory-only (AO) perceptual learning in prelingually deafened adults with late-acquired cochlear implants. Participants were assigned to learn associations between spoken disyllabic C(=consonant)V(=vowel)CVC non-sense words and non-sense pictures (fribbles), under AV and then AO (AV-AO; or counter-balanced AO then AV, AO-AV, during Periods 1 then 2) training conditions. After training on each list of paired-associates (PA), testing was carried out AO. Across all training, AO PA test scores improved (7.2 percentage points) as did identification of consonants in new untrained CVCVC stimuli (3.5 percentage points). However, there was evidence that AV training impeded immediate AO perceptual learning: During Period-1, training scores across AV and AO conditions were not different, but AO test scores were dramatically lower in the AV-trained participants. During Period-2 AO training, the AV-AO participants obtained significantly higher AO test scores, demonstrating their ability to learn the auditory speech. Across both orders of training, whenever training was AV, AO test scores were significantly lower than training scores. Experiment 2 repeated the procedures with vocoded speech and 43 normal-hearing adults. Following AV training, their AO test scores were as high as or higher than following AO training. Also, their CVCVC identification scores patterned differently than those of the cochlear implant users. In Experiment 1, initial consonants were most accurate, and in Experiment 2, medial consonants were most accurate. We suggest that our results are consistent with a multisensory reverse hierarchy theory, which predicts that, whenever possible, perceivers carry out perceptual tasks immediately based on the experience and biases they bring to the task. We point out that while AV training could be an impediment to immediate unisensory perceptual learning in cochlear implant patients, it was also associated with higher scores during training.

A review of astronomical science with visible light adaptive optics

NASA Astrophysics Data System (ADS)

Close, Laird M.

2016-07-01

We review astronomical results in the visible (λ<1μm) with adaptive optics. Other than a brief period in the early 1990s, there has been little (<1 paper/yr) night-time astronomical science published with AO in the visible from 2000-2013 (outside of the solar or Space Surveillance Astronomy communities where visible AO is the norm, but not the topic of this invited review). However, since mid-2013 there has been a rapid increase visible AO with over 50 refereed science papers published in just 2.5 years (visible AO is experiencing a rapid growth rate very similar to that of NIR AO science from 1997-2000 Close 2000). Currently the most productive small (D < 2 m) visible light AO telescope is the UV-LGS Robo-AO system (Baranec, et al. 2016) on the robotic Palomar D=1.5 m telescope (currently relocated to the Kitt Peak 1.8m; Salama et al. 2016). Robo-AO uniquely offers the ability to target >15 objects/hr, which has enabled large (>3000 discrete targets) companion star surveys and has resulted in 23 refereed science publications. The most productive large telescope visible AO system is the D=6.5m Magellan telescope AO system (MagAO). MagAO is an advanced Adaptive Secondary Mirror (ASM) AO system at the Magellan 6.5m in Chile (Morzinski et al. 2016). This ASM secondary has 585 actuators with < 1 msec response times (0.7 ms typically). MagAO utilizes a 1 kHz pyramid wavefront sensor. The relatively small actuator pitch ( 22 cm/subap) allows moderate Strehls to be obtained in the visible (0.63-1.05 microns). Long exposures (60s) achieve <30mas resolutions, 30% Strehls at 0.62 microns (r') with the VisAO camera in 0.5" seeing with bright R <= 9 mag stars. These capabilities have led to over 22 MagAO refereed science publications in the visible. The largest (D=8m) telescope to achieve regular visible AO science is SPHERE/ZIMPOL. ZIMPOL is a polarimeter fed by the 1.2 kHz SPHERE ExAO system (Fusco et al. 2016). ZIMPOL's ability to differentiate scattered polarized light from starlight allows the sensitive detection of circumstellar disks, stellar surfaces, and envelopes of evolved AGB stars. Here we review the key steps to having good performance in the visible and review the exciting new AO visible science opportunities and science results in the fields of: exoplanet detection; circumstellar and protoplanetary disks; young stars; AGB stars; emission line jets; and stellar surfaces. The recent rapid increase in the scientific publications and power of visible AO is due to the maturity of the next-generation of AO systems and our new ability probe circumstellar regions with very high (10-30 mas) spatial resolutions that would otherwise require much larger (>10m) diameter telescopes in the infrared.

Calculations of molecular multipole electric moments of a series of exo-insaturated four-membered heterocycles, Y = CCH2CH2X

NASA Astrophysics Data System (ADS)

Romero, Angel H.

2017-10-01

The influence of ring puckering angle on the multipole moments of sixteen four-membered heterocycles (1-16) was theoretically estimated using MP2 and different DFTs in combination with the 6-31+G(d,p) basis set. To obtain an accurate evaluation, CCSD/cc-pVDZ level and, the MP2 and PBE1PBE methods in combination with the aug-cc-pVDZ and aug-cc-pVTZ basis sets were performed on the planar geometries of 1-16. In general, the DFT and MP2 approaches provided an identical dependence of the electrical properties with the puckering angle for 1-16. Quantitatively, the quality of the level of theory and basis sets affects significant the predictions of the multipole moments, in particular for the heterocycles containing C=O and C=S bonds. Convergence basis sets within the MP2 and PBE1PBE approximations are reached in the dipole moment calculations when the aug-cc-pVTZ basis set is used, while the quadrupole and octupole moment computations require a larger basis set than aug-cc-pVTZ. On the other hand, the multipole moments showed a strong dependence with the molecular geometry and the nature of the carbon-heteroatom bonds. Specifically, the C-X bond determines the behavior of the μ(ϕ), θ(ϕ) and Ώ(ϕ) functions, while the C=Y bond plays an important role in the magnitude of the studied properties.

Employment Issues in Social Work With the Elderly. AoA Occasional Papers in Gerontology. No. 4.

ERIC Educational Resources Information Center

Rones, Philip L.; Wash, Patrick

This report provides information on demand for social workers in the field of aging, supply of persons to fill these jobs, adequacy of their training and skill levels, and barriers to effective use of social service staff. Part 1 identifies types of jobs that social workers hold in the field of aging and range of setting in which they perform…

Custom Super-Resolution Microscope for the Structural Analysis of Nanostructures

DTIC Science & Technology

2018-05-29

research community. As part of our validation of the new design approach, we performed two - color imaging of pairs of adjacent oligo probes hybridized...nanostructures and biological targets. Our microscope features a large field of view and custom optics that facilitate 3D imaging and enhanced contrast in...our imaging throughput by creating two microscopy platforms for high-throughput, super-resolution materials characterization, with the AO set-up being

Acridine Orange/exosomes increase the delivery and the effectiveness of Acridine Orange in human melanoma cells: A new prototype for theranostics of tumors.

PubMed

Iessi, Elisabetta; Logozzi, Mariantonia; Lugini, Luana; Azzarito, Tommaso; Federici, Cristina; Spugnini, Enrico Pierluigi; Mizzoni, Davide; Di Raimo, Rossella; Angelini, Daniela F; Battistini, Luca; Cecchetti, Serena; Fais, Stefano

2017-12-01

Specifically targeted drug delivery systems with low immunogenicity and toxicity are deemed to increase efficacy of cancer chemotherapy. Acridine Orange (AO) is an acidophilic dye with a strong tumoricidal action following excitation with a light source at 466 nm. However, to date the clinical use of AO is limited by the potential side effects elicited by systemic administration. The endogenous nanocarrier exosomes have been recently introduced as a natural delivery system for therapeutic molecules. In this article, we show the outcome of the administration to human melanoma cells of AO charged Exosomes (Exo-AO), in both monolayer and spheroid models. The results showed an extended drug delivery time of Exo-AO to melanoma cells as compared to the free AO, improving the cytotoxicity of AO. This study shows that Exo-AO have a great potential for a real exploitation as a new theranostic approach against tumors based on AO delivered through the exosomes.

The importance of source area mapping for rockfall hazard analysis

NASA Astrophysics Data System (ADS)

Valagussa, Andrea; Frattini, Paolo; Crosta, Giovanni B.

2013-04-01

A problem in the characterization of the area affected by rockfall is the correct source areas definition. Different positions or different size of the source areas along a cliff result in different possibilities of propagation and diverse interaction with passive countermeasures present in the area. Through the use of Hy-Stone (Crosta et al., 2004), a code able to perform 3D numerical modeling of rockfall processes, different types of source areas were tested on a case study slope along the western flank of the Mt. de La Saxe (Courmayeur, AO), developing between 1200 and 2055 m s.l.m. The first set of source areas consists of unstable rock masses identified on the basis of field survey and Terrestrial Laser Scanning (IMAGEO, 2011). A second set of source areas has been identified by using different thresholds of slope gradient. We tested slope thresholds between 50° and 75° at 5° intervals. The third source area dataset has been generating by performing a kinematic stability analysis. For this analysis, we mapped the join sets along the rocky cliff by means of the software COLTOP 3D (Jaboyedoff, 2004), and then we identified the portions of rocky cliff where planar/wedge and toppling failures are possible assuming an average friction angle of 35°. Through the outputs of the Hy-Stone models we extracted and analyzed the kinetic energy, height of fly and velocity of the blocks falling along the rocky cliff in order to compare the controls of different source areas. We observed strong variations of kinetic energy and fly height among the different models, especially when using unstable masses identified through Terrestrial Laser Scanning. This is mainly related to the size of the blocks identified as susceptible to failure. On the contrary, the slope gradient thresholds does not have a strong impact on rockfall propagation. This contribution highlights the importance of a careful and appropriate mapping of rockfall source area for rockfall hazard analysis and the design of passive countermeasures.

Biventricular structural and functional responses to aortic constriction in a rabbit model of chronic right ventricular pressure overload.

PubMed

Apitz, Christian; Honjo, Osami; Humpl, Tilman; Li, Jing; Assad, Renato S; Cho, Mi Y; Hong, James; Friedberg, Mark K; Redington, Andrew N

2012-12-01

Chronic right ventricular (RV) pressure overload results in pathologic RV hypertrophy and diminished RV function. Although aortic constriction has been shown to improve systolic function in acute RV failure, its effect on RV responses to chronic pressure overload is unknown. Adjustable vascular banding devices were placed on the main pulmonary artery and descending aorta. In 5 animals (sham group), neither band was inflated. In 9 animals (PAB group), only the pulmonary arterial band was inflated, with adjustments on a weekly basis to generate systemic or suprasystemic RV pressure at 28 days. In 9 animals, both pulmonary arterial and aortic devices were inflated (PAB + AO group), the pulmonary arterial band as for the PAB group and the aortic band adjusted to increase proximal systolic blood pressure by approximately 20 mm Hg. Effects on the functional performance were assessed 5 weeks after surgery by conductance catheters, followed by histologic and molecular assessment. Contractile performance was significantly improved in the PAB + AO group versus the PAB group for both ventricles. Relative to sham-operated animals, both banding groups showed significant differences in myocardial histologic and molecular responses. Relative to the PAB group, the PAB + AO group showed significantly decreased RV cardiomyocyte diameter, decreased RV collagen content, and reduced RV expression of endothelin receptor type B, matrix metalloproteinase 9, and transforming growth factor β genes. Aortic constriction in an experimental model of chronic RV pressure overload not only resulted in improved biventricular systolic function but also improved myocardial remodeling. These data suggest that chronically increased left ventricular afterload leads to a more physiologically hypertrophic response in the pressure-overloaded RV. Copyright © 2012 The American Association for Thoracic Surgery. Published by Mosby, Inc. All rights reserved.

Fully automatic registration and segmentation of first-pass myocardial perfusion MR image sequences.

PubMed

Gupta, Vikas; Hendriks, Emile A; Milles, Julien; van der Geest, Rob J; Jerosch-Herold, Michael; Reiber, Johan H C; Lelieveldt, Boudewijn P F

2010-11-01

Derivation of diagnostically relevant parameters from first-pass myocardial perfusion magnetic resonance images involves the tedious and time-consuming manual segmentation of the myocardium in a large number of images. To reduce the manual interaction and expedite the perfusion analysis, we propose an automatic registration and segmentation method for the derivation of perfusion linked parameters. A complete automation was accomplished by first registering misaligned images using a method based on independent component analysis, and then using the registered data to automatically segment the myocardium with active appearance models. We used 18 perfusion studies (100 images per study) for validation in which the automatically obtained (AO) contours were compared with expert drawn contours on the basis of point-to-curve error, Dice index, and relative perfusion upslope in the myocardium. Visual inspection revealed successful segmentation in 15 out of 18 studies. Comparison of the AO contours with expert drawn contours yielded 2.23 ± 0.53 mm and 0.91 ± 0.02 as point-to-curve error and Dice index, respectively. The average difference between manually and automatically obtained relative upslope parameters was found to be statistically insignificant (P = .37). Moreover, the analysis time per slice was reduced from 20 minutes (manual) to 1.5 minutes (automatic). We proposed an automatic method that significantly reduced the time required for analysis of first-pass cardiac magnetic resonance perfusion images. The robustness and accuracy of the proposed method were demonstrated by the high spatial correspondence and statistically insignificant difference in perfusion parameters, when AO contours were compared with expert drawn contours. Copyright © 2010 AUR. Published by Elsevier Inc. All rights reserved.

The First AO Classification System for Fractures of the Craniomaxillofacial Skeleton: Rationale, Methodological Background, Developmental Process, and Objectives

PubMed Central

Audigé, Laurent; Cornelius, Carl-Peter; Ieva, Antonio Di; Prein, Joachim

2014-01-01

Validated trauma classification systems are the sole means to provide the basis for reliable documentation and evaluation of patient care, which will open the gateway to evidence-based procedures and healthcare in the coming years. With the support of AO Investigation and Documentation, a classification group was established to develop and evaluate a comprehensive classification system for craniomaxillofacial (CMF) fractures. Blueprints for fracture classification in the major constituents of the human skull were drafted and then evaluated by a multispecialty group of experienced CMF surgeons and a radiologist in a structured process during iterative agreement sessions. At each session, surgeons independently classified the radiological imaging of up to 150 consecutive cases with CMF fractures. During subsequent review meetings, all discrepancies in the classification outcome were critically appraised for clarification and improvement until consensus was reached. The resulting CMF classification system is structured in a hierarchical fashion with three levels of increasing complexity. The most elementary level 1 simply distinguishes four fracture locations within the skull: mandible (code 91), midface (code 92), skull base (code 93), and cranial vault (code 94). Levels 2 and 3 focus on further defining the fracture locations and for fracture morphology, achieving an almost individual mapping of the fracture pattern. This introductory article describes the rationale for the comprehensive AO CMF classification system, discusses the methodological framework, and provides insight into the experiences and interactions during the evaluation process within the core groups. The details of this system in terms of anatomy and levels are presented in a series of focused tutorials illustrated with case examples in this special issue of the Journal. PMID:25489387

The First AO Classification System for Fractures of the Craniomaxillofacial Skeleton: Rationale, Methodological Background, Developmental Process, and Objectives.

PubMed

Audigé, Laurent; Cornelius, Carl-Peter; Di Ieva, Antonio; Prein, Joachim

2014-12-01

Validated trauma classification systems are the sole means to provide the basis for reliable documentation and evaluation of patient care, which will open the gateway to evidence-based procedures and healthcare in the coming years. With the support of AO Investigation and Documentation, a classification group was established to develop and evaluate a comprehensive classification system for craniomaxillofacial (CMF) fractures. Blueprints for fracture classification in the major constituents of the human skull were drafted and then evaluated by a multispecialty group of experienced CMF surgeons and a radiologist in a structured process during iterative agreement sessions. At each session, surgeons independently classified the radiological imaging of up to 150 consecutive cases with CMF fractures. During subsequent review meetings, all discrepancies in the classification outcome were critically appraised for clarification and improvement until consensus was reached. The resulting CMF classification system is structured in a hierarchical fashion with three levels of increasing complexity. The most elementary level 1 simply distinguishes four fracture locations within the skull: mandible (code 91), midface (code 92), skull base (code 93), and cranial vault (code 94). Levels 2 and 3 focus on further defining the fracture locations and for fracture morphology, achieving an almost individual mapping of the fracture pattern. This introductory article describes the rationale for the comprehensive AO CMF classification system, discusses the methodological framework, and provides insight into the experiences and interactions during the evaluation process within the core groups. The details of this system in terms of anatomy and levels are presented in a series of focused tutorials illustrated with case examples in this special issue of the Journal.

DKIST Adaptive Optics System: Simulation Results

NASA Astrophysics Data System (ADS)

Marino, Jose; Schmidt, Dirk

2016-05-01

The 4 m class Daniel K. Inouye Solar Telescope (DKIST), currently under construction, will be equipped with an ultra high order solar adaptive optics (AO) system. The requirements and capabilities of such a solar AO system are beyond those of any other solar AO system currently in operation. We must rely on solar AO simulations to estimate and quantify its performance.We present performance estimation results of the DKIST AO system obtained with a new solar AO simulation tool. This simulation tool is a flexible and fast end-to-end solar AO simulator which produces accurate solar AO simulations while taking advantage of current multi-core computer technology. It relies on full imaging simulations of the extended field Shack-Hartmann wavefront sensor (WFS), which directly includes important secondary effects such as field dependent distortions and varying contrast of the WFS sub-aperture images.

Syndromes dominated by apraxia of speech show distinct characteristics from agrammatic PPA

PubMed Central

Duffy, Joseph R.; Strand, Edythe A.; Machulda, Mary M.; Senjem, Matthew L.; Lowe, Val J.; Jack, Clifford R.; Whitwell, Jennifer L.

2013-01-01

Objective: We assessed whether clinical and imaging features of subjects with apraxia of speech (AOS) more severe than aphasia (dominant AOS) are more similar to agrammatic primary progressive aphasia (agPPA) or to primary progressive AOS (PPAOS). Methods: Sixty-seven subjects (PPAOS = 18, dominant AOS = 10, agPPA = 9, age-matched controls = 30) who all had volumetric MRI, diffusion tensor imaging, F18-fluorodeoxyglucose and C11-labeled Pittsburgh compound B (PiB)-PET scanning, as well as neurologic and speech and language assessments, were included in this case-control study. AOS was classified as either type 1, predominated by sound distortions and distorted sound substitutions, or type 2, predominated by syllabically segmented prosodic speech patterns. Results: The dominant AOS subjects most often had AOS type 2, similar to PPAOS. In contrast, agPPA subjects most often had type 1 (p = 0.01). Both dominant AOS and PPAOS showed focal imaging abnormalities in premotor cortex, whereas agPPA showed widespread involvement affecting premotor, prefrontal, temporal and parietal lobes, caudate, and insula. Only the dominant AOS and PPAOS groups showed midbrain atrophy compared with controls. No differences were observed in PiB binding across all 3 groups, with the majority being PiB negative. Conclusion: These results suggest that dominant AOS is more similar to PPAOS than agPPA, with dominant AOS and PPAOS exhibiting a clinically distinguishable subtype of progressive AOS compared with agPPA. PMID:23803320

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

NASA Astrophysics Data System (ADS)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

Selective inhibition of alpha1B-adrenergic receptor expression and function using a phosphorothioate antisense oligodeoxynucleotide.

PubMed

Gonzalez-Cabrera, P J; Iversen, P L; Liu, M F; Scofield, M A; Jeffries, W B

1998-06-01

To investigate alpha1B-adrenoceptor function, we developed a phosphorothioate antisense oligodeoxynucleotide (AO) to inhibit the expression of the alpha1B-adrenoceptor subtype in DDT1 MF2 cells. We measured the cellular uptake of the AO and its effect on alpha1B-adrenoceptor mRNA expression, protein density, and coupling to phospholipase C. Cells treated with either a control oligodeoxynucleotide (CO) or medium alone served as control groups. Confocal microscopy demonstrated that DDT1 MF2 cells internalized carboxyfluorescein-labeled (FAM) AO within 30 min. Analysis of cellular lysates showed that approximately 50% of the intracellular FAM-AO was present as an intact 18-mer for up to 48 hr. Incubation of cells with AO for 48 hr decreased alpha1B-adrenoceptor density ([3H]prazosin Bmax) versus control groups by 12% (1 microM AO) and 72% (10 microM AO). In time course experiments, AO (10 microM) reduced alpha1B-adrenoceptor density by 28, 64, and 68% versus controls after 24, 48, and 72 hr of exposure, respectively. alpha1B-Adrenoceptor mRNA concentration (measured by RT-PCR) was reduced by 25% in cells treated for 48 hr with 10 microM AO versus controls. AO pretreatment (10 microM, 48 hr) reduced the maximum response to agonist-stimulated [3H]inositol phosphate accumulation. The maximal response of the full agonist norepinephrine was reduced by 30% after AO treatment, and by 73% for the partial agonist naphazoline. In contrast, AO did not affect histamine-stimulated total [3H]inositol phosphate accumulation. Thus, AO effectively reduced alpha1B-adrenoceptor subtype expression and function in vitro, suggesting a potential to selectively inhibit alpha1B-adrenoceptor function in vivo.

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

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com; Research School of Chemistry, Australian National University, Canberra

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or verymore » large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.« less

Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules

DTIC Science & Technology

2003-03-01

Data for CO Final Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -112.6850703739 2.02121 -1 2 DVZ...Energy Charge Mult Basis Set (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE 0 1 DVZ -363.7341927429 0.617643 -1 2 DVZ -363.7114852831 0 3 DVZ...Input Geometry Output Geometry Basis Set Final Energy (hart) EA (eV) ZPE (hart) EA (eV) w/ ZPE -1 2 O-C-Si Linear O-C-Si Linear DZV -401.5363

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

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

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.

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

De Jong, Wibe A.; Harrison, Robert J.; Dixon, David A.

A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.

Modulating Endoplasmic Reticulum-Golgi Cargo Receptors for Improving Secretion of Carrier-Fused Heterologous Proteins in the Filamentous Fungus Aspergillus oryzae

PubMed Central

Hoang, Huy-Dung; Maruyama, Jun-ichi

2014-01-01

Filamentous fungi are excellent hosts for industrial protein production due to their superior secretory capacity; however, the yield of heterologous eukaryotic proteins is generally lower than that of fungal or endogenous proteins. Although activating protein folding machinery in the endoplasmic reticulum (ER) improves the yield, the importance of intracellular transport machinery for heterologous protein secretion is poorly understood. Here, using Aspergillus oryzae as a model filamentous fungus, we studied the involvement of two putative lectin-like cargo receptors, A. oryzae Vip36 (AoVip36) and AoEmp47, in the secretion of heterologous proteins expressed in fusion with the endogenous enzyme α-amylase as the carrier. Fluorescence microscopy revealed that mDsRed-tagged AoVip36 localized in the Golgi compartment, whereas AoEmp47 showed localization in both the ER and the Golgi compartment. Deletion of AoVip36 and AoEmp47 improved heterologous protein secretion, but only AoVip36 deletion had a negative effect on the secretion of α-amylase. Analysis of ER-enriched cell fractions revealed that AoVip36 and AoEmp47 were involved in the retention of heterologous proteins in the ER. However, the overexpression of each cargo receptor had a different effect on heterologous protein secretion: AoVip36 enhanced the secretion, whereas AoEmp47 promoted the intracellular retention. Taken together, our data suggest that AoVip36 and AoEmp47 hinder the secretion of heterologous proteins by promoting their retention in the ER but that AoVip36 also promotes the secretion of heterologous proteins. Moreover, we found that genetic deletion of these putative ER-Golgi cargo receptors significantly improves heterologous protein production. The present study is the first to propose that ER-Golgi transport is a bottleneck for heterologous protein production in filamentous fungi. PMID:25362068

Anaerobic metabolism during short all-out efforts in tethered running: Comparison of energy expenditure and mechanical parameters between different sprint durations for testing.

PubMed

Sousa, Filipe Antônio Barros; Vasque, Rubens Eduardo; Gobatto, Claudio Alexandre

2017-01-01

This study's aims to verify the energy expenditure, metabolic distress and usefulness to evaluate the anaerobic constructs for different all-out durations in running efforts. Twelve active male underwent four testing sessions, one for familiarization and three performing one all-out (AO) tethered running sprint lasting 30s, 20s or 10s. Oxygen consumption, excess post exercise oxygen consumption, and lactate production were retained to analyse metabolic function, together with mechanical power and work as performance parameters. Paired results were compared via one-way ANOVA for repeated measures (Tukey-HSD post-hoc), effect sizes and ICC for absolute agreement. Statistical significance was accepted at p ≤ 0.05. Despite total and energy expenditure from oxidative pathway being significantly higher for longer durations (p < 0.001; ES > 0.7), glycolytic energy expenditure presented an agreement between AO30s and AO20s (ICC-A = 0.63*), while the paired comparisons to AO10s have presented significant differences (p < 0.01; ES > 1.0). Phosphagen energy expenditure were similar between all-out durations (p = 0.12; ICC-A = 0.62*; ES < 0.5). Maximum mechanical power was higher in AO10s than in AO30s (p = 0.03; ES = 0.6), not being different between AO10s and AO20s (p = 0.67; ICC-A = 0.88*; ES = 0.2) and between AO20s and AO30s (p = 0.18; ICC-A = 0.56*; ES = 0.4). In addition, agreement between work in the first ten seconds was confirmed via ICC only between AO10s and AO20s (p = 0.50; ICC-A = 0.86*; ES = 0.3), but not for the other paired comparisons (p < 0.1; ICC < 0.45; ES > 0.5). AO20s is a better alternative to estimate anaerobic power and capacity in one single test, with similar oxidative demand than AO30s.

Genome mining and motif truncation of glycoside hydrolase family 5 endo-β-1,4-mannanase encoded by Aspergillus oryzae RIB40 for potential konjac flour hydrolysis or feed additive.

PubMed

Tang, Cun-Duo; Shi, Hong-Ling; Tang, Qing-Hai; Zhou, Jun-Shi; Yao, Lun-Guang; Jiao, Zhu-Jin; Kan, Yun-Chao

2016-11-01

Two novel glycosyl hydrolase family 5 (GH5) β-mannanases (AoMan5A and AoMan5B) were identified from Aspergillus oryzae RIB40 by genome mining. The AoMan5A contains a predicted family 1 carbohydrate binding module (CBM-1), located at its N-terminal. The AoMan5A, AoMan5B and truncated mutant AoMan5AΔCL (truncating the N-terminal CBM and linker of AoMan5A) were expressed retaining the N-terminus of the native protein in Pichia pastoris GS115 by pPIC9K M . The specific enzyme activity of the purified reAoMan5A, reAoMan5B and reAoMan5AΔCL towards locust bean gum at pH 3.6 and 40°C for 10min, was 8.3, 104.2 and 15.8U/mg, respectively. The temperature properties of the reAoMan5AΔCL were improved by truncating CBM. They can degrade the pretreated konjac flour and produce prebiotics. In addition, they had excellent stability under simulative gastric fluid and simulative prilling process. All these properties make these recombinant β-mannanases potential additives for use in the food and feed industries. Copyright © 2016. Published by Elsevier Inc.

Up-Regulated Expression of AOS-LOXa and Increased Eicosanoid Synthesis in Response to Coral Wounding

PubMed Central

Lõhelaid, Helike; Teder, Tarvi; Tõldsepp, Kadri; Ekins, Merrick; Samel, Nigulas

2014-01-01

In octocorals, a catalase–like allene oxide synthase (AOS) and an 8R-lipoxygenase (LOX) gene are fused together encoding for a single AOS-LOX fusion protein. Although the AOS-LOX pathway is central to the arachidonate metabolism in corals, its biological function in coral homeostasis is unclear. Using an acute incision wound model in the soft coral Capnella imbricata, we here test whether LOX pathway, similar to its role in plants, can contribute to the coral damage response and regeneration. Analysis of metabolites formed from exogenous arachidonate before and after fixed time intervals following wounding indicated a significant increase in AOS-LOX activity in response to mechanical injury. Two AOS-LOX isoforms, AOS-LOXa and AOS-LOXb, were cloned and expressed in bacterial expression system as active fusion proteins. Transcription levels of corresponding genes were measured in normal and stressed coral by qPCR. After wounding, AOS-LOXa was markedly up-regulated in both, the tissue adjacent to the incision and distal parts of a coral colony (with the maximum reached at 1 h and 6 h post wounding, respectively), while AOS-LOXb was stable. According to mRNA expression analysis, combined with detection of eicosanoid product formation for the first time, the AOS-LOX was identified as an early stress response gene which is induced by mechanical injury in coral. PMID:24551239

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (

Compact MEMS-based adaptive optics: optical coherence tomography for clinical use

NASA Astrophysics Data System (ADS)

Chen, Diana C.; Olivier, Scot S.; Jones, Steven M.; Zawadzki, Robert J.; Evans, Julia W.; Choi, Stacey S.; Werner, John S.

2008-02-01

We describe a compact MEMS-based adaptive optics (AO) optical coherence tomography (OCT) system with improved AO performance and ease of clinical use. A typical AO system consists of a Shack-Hartmann wavefront sensor and a deformable mirror that measures and corrects the ocular and system aberrations. Because of limitations on current deformable mirror technologies, the amount of real-time ocular-aberration compensation is restricted and small in previous AO-OCT instruments. In this instrument, we incorporate an optical apparatus to correct the spectacle aberrations of the patients such as myopia, hyperopia and astigmatism. This eliminates the tedious process of using trial lenses in clinical imaging. Different amount of spectacle aberration compensation was achieved by motorized stages and automated with the AO computer for ease of clinical use. In addition, the compact AO-OCT was optimized to have minimum system aberrations to reduce AO registration errors and improve AO performance.

Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1989-01-01

Energy-optimized Gaussian-type-orbital (GTO) basis sets of accuracy approaching that of numerical Hartree-Fock computations are compiled for the elements of the first and third rows of the periodic table. The methods employed in calculating the sets are explained; the applicability of the sets to electronic-structure calculations is discussed; and the results are presented in tables and briefly characterized.

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

The Adaptive Optics Summer School Laboratory Activities

NASA Astrophysics Data System (ADS)

Ammons, S. M.; Severson, S.; Armstrong, J. D.; Crossfield, I.; Do, T.; Fitzgerald, M.; Harrington, D.; Hickenbotham, A.; Hunter, J.; Johnson, J.; Johnson, L.; Li, K.; Lu, J.; Maness, H.; Morzinski, K.; Norton, A.; Putnam, N.; Roorda, A.; Rossi, E.; Yelda, S.

2010-12-01

Adaptive Optics (AO) is a new and rapidly expanding field of instrumentation, yet astronomers, vision scientists, and general AO practitioners are largely unfamiliar with the root technologies crucial to AO systems. The AO Summer School (AOSS), sponsored by the Center for Adaptive Optics, is a week-long course for training graduate students and postdoctoral researchers in the underlying theory, design, and use of AO systems. AOSS participants include astronomers who expect to utilize AO data, vision scientists who will use AO instruments to conduct research, opticians and engineers who design AO systems, and users of high-bandwidth laser communication systems. In this article we describe new AOSS laboratory sessions implemented in 2006-2009 for nearly 250 students. The activity goals include boosting familiarity with AO technologies, reinforcing knowledge of optical alignment techniques and the design of optical systems, and encouraging inquiry into critical scientific questions in vision science using AO systems as a research tool. The activities are divided into three stations: Vision Science, Fourier Optics, and the AO Demonstrator. We briefly overview these activities, which are described fully in other articles in these conference proceedings (Putnam et al., Do et al., and Harrington et al., respectively). We devote attention to the unique challenges encountered in the design of these activities, including the marriage of inquiry-like investigation techniques with complex content and the need to tune depth to a graduate- and PhD-level audience. According to before-after surveys conducted in 2008, the vast majority of participants found that all activities were valuable to their careers, although direct experience with integrated, functional AO systems was particularly beneficial.

Patterns of poststroke brain damage that predict speech production errors in apraxia of speech and aphasia dissociate.

PubMed

Basilakos, Alexandra; Rorden, Chris; Bonilha, Leonardo; Moser, Dana; Fridriksson, Julius

2015-06-01

Acquired apraxia of speech (AOS) is a motor speech disorder caused by brain damage. AOS often co-occurs with aphasia, a language disorder in which patients may also demonstrate speech production errors. The overlap of speech production deficits in both disorders has raised questions on whether AOS emerges from a unique pattern of brain damage or as a subelement of the aphasic syndrome. The purpose of this study was to determine whether speech production errors in AOS and aphasia are associated with distinctive patterns of brain injury. Forty-three patients with history of a single left-hemisphere stroke underwent comprehensive speech and language testing. The AOS Rating Scale was used to rate speech errors specific to AOS versus speech errors that can also be associated with both AOS and aphasia. Localized brain damage was identified using structural magnetic resonance imaging, and voxel-based lesion-impairment mapping was used to evaluate the relationship between speech errors specific to AOS, those that can occur in AOS or aphasia, and brain damage. The pattern of brain damage associated with AOS was most strongly associated with damage to cortical motor regions, with additional involvement of somatosensory areas. Speech production deficits that could be attributed to AOS or aphasia were associated with damage to the temporal lobe and the inferior precentral frontal regions. AOS likely occurs in conjunction with aphasia because of the proximity of the brain areas supporting speech and language, but the neurobiological substrate for each disorder differs. © 2015 American Heart Association, Inc.

No need for external orthogonality in subsystem density-functional theory.

PubMed

Unsleber, Jan P; Neugebauer, Johannes; Jacob, Christoph R

2016-08-03

Recent reports on the necessity of using externally orthogonal orbitals in subsystem density-functional theory (SDFT) [Annu. Rep. Comput. Chem., 8, 2012, 53; J. Phys. Chem. A, 118, 2014, 9182] are re-investigated. We show that in the basis-set limit, supermolecular Kohn-Sham-DFT (KS-DFT) densities can exactly be represented as a sum of subsystem densities, even if the subsystem orbitals are not externally orthogonal. This is illustrated using both an analytical example and in basis-set free numerical calculations for an atomic test case. We further show that even with finite basis sets, SDFT calculations using accurate reconstructed potentials can closely approach the supermolecular KS-DFT density, and that the deviations between SDFT and KS-DFT decrease as the basis-set limit is approached. Our results demonstrate that formally, there is no need to enforce external orthogonality in SDFT, even though this might be a useful strategy when developing projection-based DFT embedding schemes.

Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

PubMed

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.

Adaptive optics scanning laser ophthalmoscopy in fundus imaging, a review and update.

PubMed

Zhang, Bing; Li, Ni; Kang, Jie; He, Yi; Chen, Xiao-Ming

2017-01-01

Adaptive optics scanning laser ophthalmoscopy (AO-SLO) has been a promising technique in funds imaging with growing popularity. This review firstly gives a brief history of adaptive optics (AO) and AO-SLO. Then it compares AO-SLO with conventional imaging methods (fundus fluorescein angiography, fundus autofluorescence, indocyanine green angiography and optical coherence tomography) and other AO techniques (adaptive optics flood-illumination ophthalmoscopy and adaptive optics optical coherence tomography). Furthermore, an update of current research situation in AO-SLO is made based on different fundus structures as photoreceptors (cones and rods), fundus vessels, retinal pigment epithelium layer, retinal nerve fiber layer, ganglion cell layer and lamina cribrosa. Finally, this review indicates possible research directions of AO-SLO in future.

Adaptive optics scanning laser ophthalmoscopy in fundus imaging, a review and update

PubMed Central

Zhang, Bing; Li, Ni; Kang, Jie; He, Yi; Chen, Xiao-Ming

2017-01-01

Adaptive optics scanning laser ophthalmoscopy (AO-SLO) has been a promising technique in funds imaging with growing popularity. This review firstly gives a brief history of adaptive optics (AO) and AO-SLO. Then it compares AO-SLO with conventional imaging methods (fundus fluorescein angiography, fundus autofluorescence, indocyanine green angiography and optical coherence tomography) and other AO techniques (adaptive optics flood-illumination ophthalmoscopy and adaptive optics optical coherence tomography). Furthermore, an update of current research situation in AO-SLO is made based on different fundus structures as photoreceptors (cones and rods), fundus vessels, retinal pigment epithelium layer, retinal nerve fiber layer, ganglion cell layer and lamina cribrosa. Finally, this review indicates possible research directions of AO-SLO in future. PMID:29181321

Cellular localization and detergent dependent oligomerization of rice allene oxide synthase-1.

PubMed

Yoeun, Sereyvath; Kim, Jeong-Il; Han, Oksoo

2015-01-01

Allene oxide synthase-1 from Oryza sativa (OsAOS1) localizes to the chloroplast, but lacks a putative chloroplast targeting sequence typically found in dicot AOS. Here, kinetic parameters and the oligomerization state/subunit composition of OsAOS1 were characterized in vitro in the absence or presence of detergent micelles. The catalytic efficiency (k(cat)/K(m)) of OsAOS1 reached a maximum near the critical micelle concentration for polyoxyethylene 10 tridecyl ether. Native gel analysis showed that OsAOS1 exists as a multimer in the absence of detergent micelles. The multimeric form of OsAOS1 was stably cross-linked in the absence of detergents, while only monomeric OsAOS1 was detected in the presence of detergent micelles. Gel filtration analysis indicated that the oligomeric state of OsAOS1 depends strongly on the detergents and that the monomer becomes the predominant form in the presence of detergent micelles. These data suggest that the detergent-dependent oligomeric state of OsAOS1 is an important factor for the regulation of its catalytic efficiency.

Numerical judgments by chimpanzees (Pan troglodytes) in a token economy.

PubMed

Beran, Michael J; Evans, Theodore A; Hoyle, Daniel

2011-04-01

We presented four chimpanzees with a series of tasks that involved comparing two token sets or comparing a token set to a quantity of food. Selected tokens could be exchanged for food items on a one-to-one basis. Chimpanzees successfully selected the larger numerical set for comparisons of 1 to 5 items when both sets were visible and when sets were presented through one-by-one addition of tokens into two opaque containers. Two of four chimpanzees used the number of tokens and food items to guide responding in all conditions, rather than relying on token color, size, total amount, or duration of set presentation. These results demonstrate that judgments of simultaneous and sequential sets of stimuli are made by some chimpanzees on the basis of the numerousness of sets rather than other non-numerical dimensions. The tokens were treated as equivalent to food items on the basis of their numerousness, and the chimpanzees maximized reward by choosing the larger number of items in all situations.

Correlation consistent basis sets for actinides. I. The Th and U atoms

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

Peterson, Kirk A., E-mail: kipeters@wsu.edu

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Bothmore » series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.« less

Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac

NASA Astrophysics Data System (ADS)

Campos, C. T.; de Oliveira, A. Z.; Ferreira, I. B.; Jorge, F. E.; Martins, L. S. C.

2017-05-01

Segmented all-electron basis sets of valence double and triple zeta qualities plus polarization functions for the elements Fr, Ra, and Ac are generated using non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. The sets are augmented with diffuse functions with the purpose to describe appropriately the electrons far from the nuclei. At the DKH-B3LYP level, first atomic ionization energies and bond lengths, dissociation energies, and polarizabilities of a sample of diatomics are calculated. Comparison with theoretical and experimental data available in the literature is carried out. It is verified that despite the small sizes of the basis sets, they are yet reliable.

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

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

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Ultrasonic enhancement of the simultaneous removal of quaternary toxic organic dyes by CuO nanoparticles loaded on activated carbon: Central composite design, kinetic and isotherm study.

PubMed

Dashamiri, Somayeh; Ghaedi, Mehrorang; Dashtian, Kheibar; Rahimi, Mahmood Reza; Goudarzi, Alireza; Jannesar, Ramin

2016-07-01

Copper oxide nanoparticles loaded on activated carbon (CuO-NPs-AC) were prepared and fully analyzed and characterized with FE-SEM, XRD and FT-IR. Subsequently, this novel material was used for simultaneous ultrasound-assisted adsorption of brilliant green (BG), auramine O (AO), methylene blue (MB) and eosin yellow (EY) dyes. Problems regard to dyes spectra overlap in quaternary solution of this dyes were omitted by derivative spectrophotometric method. The best pH in quaternary system was studied by using one at a time method to achieved maximum dyes removal percentage. Subsequently, sonication time, adsorbent dosage and initial dyes concentrations influence on dyes removal was optimized by central composite design (CCD) combined with desirability function approach (DFA). Desirability score of 0.978 show optimum conditions set at sonication time (4.2 min), adsorbent mass (0.029 g), initial dyes concentration (4.5 mg L(-1)). Under this optimum condition the removal percentage for MB, AO, EY and BG dyes 97.58, 94.66, 96.22 and 94.93, respectively. The adsorption rate well fitted by pseudo second-order while adsorption capacity according to the Langmuir model as best equilibrium isotherm model for BG, MB, AO and EY was 20.48, 21.26, 22.34 and 21.29 mg g(-1), respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

LSPV+7, a branch-point-tolerant reconstructor for strong turbulence adaptive optics.

PubMed

Steinbock, Michael J; Hyde, Milo W; Schmidt, Jason D

2014-06-20

Optical wave propagation through long paths of extended turbulence presents unique challenges to adaptive optics (AO) systems. As scintillation and branch points develop in the beacon phase, challenges arise in accurately unwrapping the received wavefront and optimizing the reconstructed phase with respect to branch cut placement on a continuous facesheet deformable mirror. Several applications are currently restricted by these capability limits: laser communication, laser weapons, remote sensing, and ground-based astronomy. This paper presents a set of temporally evolving AO simulations comparing traditional least-squares reconstruction techniques to a complex-exponential reconstructor and several other reconstructors derived from the postprocessing congruence operation. The reconstructors' behavior in closed-loop operation is compared and discussed, providing several insights into the fundamental strengths and limitations of each reconstructor type. This research utilizes a self-referencing interferometer (SRI) as the high-order wavefront sensor, driving a traditional linear control law in conjunction with a cooperative point source beacon. The SRI model includes practical optical considerations and frame-by-frame fiber coupling effects to allow for realistic noise modeling. The "LSPV+7" reconstructor is shown to offer the best performance in terms of Strehl ratio and correction stability-outperforming the traditional least-squares reconstructed system by an average of 120% in the studied scenarios. Utilizing a continuous facesheet deformable mirror, these reconstructors offer significant AO performance improvements in strong turbulence applications without the need for segmented deformable mirrors.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

Mobility Performance of Towed and Self-Propelled Artillery and Related Vehicles

DTIC Science & Technology

1977-01-01

K A means not applicable. (Sheet 5 of 6) (Set5 f6 Table oi (Concluded) Vehicle Characteristics Dimes- NO. Identification sions MIO9AI M107 MI1OE2...A/I *4W 0.,.ArAO.,fl 0 a,..,ntOC..=C a 04fl0040C.AA/ a anaaoaco,, aCCA % 00000 4................4..... 4--------.4 0r,..0o.atCa 4 NNCCSC0N .nrc.. 0

Measuring Geosynchronous Satellites from Stellar Appulses with AO

DTIC Science & Technology

2014-09-01

These stars provided reference positions and magnitudes for the satellites . Overall, we demonstrate that we can time appulses of stars and geosynchronous...provided reference positions and magnitudes for the satellites . Overall, we demonstrate that we can time appulses of stars and geosynchronous satellites to...with 20 ms exposure times . When we returned to the third set of images, we found another satellite in the field and followed them together on the third

MISSE Scattered Atomic Oxygen Characterization Experiment

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; deGroh, Kim K.; Miller, Sharon K.

2006-01-01

An experiment designed to measure the atomic oxygen (AO) erosion profile of scattered AO was exposed to Low Earth Orbital (LEO) AO for almost four years as part of the Materials International Space Station Experiment 1 and 2 (MISSE 1 and 2). The experiment was flown in MISSE Passive Experiment Carrier 2 (PEC 2), Tray 1, attached to the exterior of the International Space Station (ISS) Quest Airlock. The experiment consisted of an aperture disk lid of Kapton H (DuPont) polyimide coated on the space exposed surface with a thin AO durable silicon dioxide film. The aperture lid had a small hole in its center to allow AO to enter into a chamber and impact a base disk of aluminum. The AO that scattered from the aluminum base could react with the under side of the aperture lid which was coated sporadically with microscopic sodium chloride particles. Scattered AO erosion can occur to materials within a spacecraft that are protected from direct AO attack but because of apertures in the spacecraft the AO can attack the interior materials after scattering. The erosion of the underside of the Kapton lid was sufficient to be able to use profilometry to measure the height of the buttes that remained after washing off the salt particles. The erosion pattern indicated that peak flux of scattered AO occurred at and angle of approximately 45 from the incoming normal incidence on the aluminum base unlike the erosion pattern predicted for scattering based on Monte Carlo computational predictions for AO scattering from Kapton H polyimide. The effective erosion yield for the scattered AO was found to be a factor of 0.214 of that for direct impingement on Kapton H polyimide.

Sonographic aorta/IVC cross-sectional area index for evaluation of dehydration in children.

PubMed

Kwon, Hyuksool; Jung, Jae Yun; Lee, Jin Hee; Kwak, Young Ho; Kim, Do Kyun; Jung, Jin Hee; Chang, Ik Wan; Kim, Kyuseok

2016-09-01

Current studies have not found sufficient evidence to encourage the use of ultrasound for assessing dehydration in children. We introduce a new sonographic parameter, the "aorta/inferior vena cava (IVC) cross-sectional area index" (Ao/IVCA) measured just inferior to the xiphoid process, for the effective evaluation of dehydration in children. This is a prospective, observational study. We enrolled children who presented to the pediatric emergency department (PED) between May 2014 and January 2015. We measured the maximum diameter of the aorta from inner wall to inner wall, and the long and short axis diameters of IVC using a convex array transducer. Ao/IVCA was calculated and compared with aorta/IVC maximal diameter index (Ao/IVCD) and the clinical dehydration scale (CDS). A total of 34 children were enrolled. We found a statistically significant correlation between Ao/IVCA and CDS (R(2) = 0.30; P <.001). Ao/IVCD did not correlate significantly with CDS (R(2) = 0.08; P =.11). The ability of Ao/IVCA and Ao/IVCD to predict CDS ≥1 was assessed using the receiver operating characteristic analysis. The area under the receiver operating characteristic curve for Ao/IVCA was larger than that for Ao/IVCD (0.87 vs 0.75, P= .04). The cut-off value of Ao/IVCA that yielded the maximum value of Youden index was 1.81 (sensitivity: 72%, specificity: 89%). Ao/IVCA might be a promising index for the assessment of dehydration. The diagnostic performance of Ao/IVCA for dehydration might be higher than that of the method that uses the maximum diameter of IVC and the aorta. Copyright © 2016 Elsevier Inc. All rights reserved.

Formulation of polylactide-co-glycolic acid nanospheres for encapsulation and sustained release of poly(ethylene imine)-poly(ethylene glycol) copolymers complexed to oligonucleotides

PubMed Central

Sirsi, Shashank R; Schray, Rebecca C; Wheatley, Margaret A; Lutz, Gordon J

2009-01-01

Antisense oligonucleotides (AOs) have been shown to induce dystrophin expression in muscles cells of patients with Duchenne Muscular Dystrophy (DMD) and in the mdx mouse, the murine model of DMD. However, ineffective delivery of AOs limits their therapeutic potential. Copolymers of cationic poly(ethylene imine) (PEI) and non-ionic poly(ethylene glycol) (PEG) form stable nanoparticles when complexed with AOs, but the positive surface charge on the resultant PEG-PEI-AO nanoparticles limits their biodistribution. We adapted a modified double emulsion procedure for encapsulating PEG-PEI-AO polyplexes into degradable polylactide-co-glycolic acid (PLGA) nanospheres. Formulation parameters were varied including PLGA molecular weight, ester end-capping, and sonication energy/volume. Our results showed successful encapsulation of PEG-PEI-AO within PLGA nanospheres with average diameters ranging from 215 to 240 nm. Encapsulation efficiency ranged from 60 to 100%, and zeta potential measurements confirmed shielding of the PEG-PEI-AO cationic charge. Kinetic measurements of 17 kDa PLGA showed a rapid burst release of about 20% of the PEG-PEI-AO, followed by sustained release of up to 65% over three weeks. To evaluate functionality, PEG-PEI-AO polyplexes were loaded into PLGA nanospheres using an AO that is known to induce dystrophin expression in dystrophic mdx mice. Intramuscular injections of this compound into mdx mice resulted in over 300 dystrophin-positive muscle fibers distributed throughout the muscle cross-sections, approximately 3.4 times greater than for injections of AO alone. We conclude that PLGA nanospheres are effective compounds for the sustained release of PEG-PEI-AO polyplexes in skeletal muscle and concomitant expression of dystrophin, and may have translational potential in treating DMD. PMID:19351396

Importance of SERCA2a on early isolated diastolic dysfunction induced by supravalvular aortic stenosis in rats

PubMed Central

Silveira, C.F.S.M.P.; Campos, D.H.S.; Freire, P.P.; Deus, A.F.; Okoshi, K.; Padovani, C.R.; Cicogna, A.C.

2017-01-01

Cardiac remodeling is defined as changes in shape and function of the heart in response to aggression (pressure overload). The sarcoplasmic reticulum calcium ATPase cardiac isoform 2a (SERCA2a) is a known factor that influences function. A wide spectrum of studies report a decrease in SERCA2a in heart failure, but none evaluate it's the role in early isolated diastolic dysfunction in supravalvular aortic stenosis (AoS). Our hypothesis was that SERCA2a participates in such dysfunction. Thirty-day-old male Wistar rats (60-80 g) were divided into AoS and Sham groups, which were submitted to surgery with or without aorta clipping, respectively. After 6 weeks, the animals were submitted to echocardiogram and functional analysis by isolated papillary muscle (IPM) in basal condition, hypoxia, and SERCA2a blockage with cyclopiazonic acid at calcium concentrations of 0.5, 1.5, and 2.5 mM. Western-blot analyses were used for SERCA2a and phospholamban detection. Data analysis was carried out with Student's t-test and ANOVA. AoS enhanced left atrium and E and A wave ratio, with preserved ejection fraction. Basal condition in IPM showed similar increases in developed tension (DT) and resting tension (RT) in AoS, and hypoxia was similar between groups. After cyclopiazonic acid blockage, final DT was equally decreased and RT was similar between groups, but the speed of relaxation was decreased in the AoS group. Western-blot was uniform in all evaluations. The hypothesis was confirmed, since functional parameters regarding SERCA2a were changed in the AoS group. PMID:28423119

Wavefront sensorless adaptive optics versus sensor-based adaptive optics for in vivo fluorescence retinal imaging (Conference Presentation)

NASA Astrophysics Data System (ADS)

Wahl, Daniel J.; Zhang, Pengfei; Jian, Yifan; Bonora, Stefano; Sarunic, Marinko V.; Zawadzki, Robert J.

2017-02-01

Adaptive optics (AO) is essential for achieving diffraction limited resolution in large numerical aperture (NA) in-vivo retinal imaging in small animals. Cellular-resolution in-vivo imaging of fluorescently labeled cells is highly desirable for studying pathophysiology in animal models of retina diseases in pre-clinical vision research. Currently, wavefront sensor-based (WFS-based) AO is widely used for retinal imaging and has demonstrated great success. However, the performance can be limited by several factors including common path errors, wavefront reconstruction errors and an ill-defined reference plane on the retina. Wavefront sensorless (WFS-less) AO has the advantage of avoiding these issues at the cost of algorithmic execution time. We have investigated WFS-less AO on a fluorescence scanning laser ophthalmoscopy (fSLO) system that was originally designed for WFS-based AO. The WFS-based AO uses a Shack-Hartmann WFS and a continuous surface deformable mirror in a closed-loop control system to measure and correct for aberrations induced by the mouse eye. The WFS-less AO performs an open-loop modal optimization with an image quality metric. After WFS-less AO aberration correction, the WFS was used as a control of the closed-loop WFS-less AO operation. We can easily switch between WFS-based and WFS-less control of the deformable mirror multiple times within an imaging session for the same mouse. This allows for a direct comparison between these two types of AO correction for fSLO. Our results demonstrate volumetric AO-fSLO imaging of mouse retinal cells labeled with GFP. Most significantly, we have analyzed and compared the aberration correction results for WFS-based and WFS-less AO imaging.

Evaluating Burning Mouth Syndrome as a Comorbidity of Atypical Odontalgia: The Impact on Pain Experiences.

PubMed

Tu, Trang T H; Miura, Anna; Shinohara, Yukiko; Mikuzuki, Lou; Kawasaki, Kaoru; Sugawara, Shiori; Suga, Takayuki; Watanabe, Takeshi; Watanabe, Motoko; Umezaki, Yojiro; Yoshikawa, Tatsuya; Motomura, Haruhiko; Takenoshita, Miho; Toyofuku, Akira

2018-06-01

This study aimed (1) to investigate the differences in clinical characteristics of patients between 2 groups, those who have atypical odontalgia (AO) only and those who have AO with burning mouth syndrome (BMS), and (2) to assess the influence of psychiatric comorbidity factors on patients' experiences. Medical records and psychiatric referral forms of patients visiting the Psychosomatic Dentistry Clinic of Tokyo Medical and Dental University between 2013 and 2016 were reviewed. The final sample included 2 groups of 355 patients: those who have AO only (n = 272) and those who have AO with BMS (AO-BMS; n = 83). Clinicodemographic variables (gender, age, comorbid psychiatric disorders, and history of headache or sleep disturbances) and pain variables (duration of illness, pain intensity, and severity of accompanying depression) were collected. Initial pain assessment was done using the Short-Form McGill Pain Questionnaire, and depressive state was determined using the Zung Self-Rating Depression Scale. The average age, female ratio, and sleep disturbance prevalence in the AO-only group were significantly lower than those in AO-BMS group. AO-BMS patients rated overall pain score and present pain intensity significantly higher than did the AO-only patients (P = 0.033 and P = 0.034, respectively), emphasizing sharp (P = 0.049), hot-burning (P = 0.000), and splitting (P = 0.003) characteristics of pain. Patients having comorbid psychiatric disorders had a higher proportion of sleep disturbance in both groups and a higher proportion of depressive state in the AO-only group. AO-BMS patients have different epidemiological characteristics, sleep quality, and pain experiences compared to AO-only patients. The presence of psychiatric comorbidities in both groups may exacerbate sleep quality. We suggest that BMS as a comorbid oral disorder in AO patients contributes to a more intensively painful experience. © 2017 The Authors. Pain Practice published by Wiley Periodicals, Inc. on behalf of World Institute of Pain.

Exploring exposure to Agent Orange and increased mortality due to bladder cancer.

PubMed

Mossanen, Matthew; Kibel, Adam S; Goldman, Rose H

2017-11-01

During the Vietnam War, many veterans were exposed to Agent Orange (AO), a chemical defoliant containing varying levels of the carcinogen dioxin. The health effects of AO exposure have been widely studied in the VA population. Here we review and interpret data regarding the association between AO exposure and bladder cancer (BC) mortality. Data evaluating the association between AO and BC is limited. Methods characterizing exposure have become more sophisticated over time. Several studies support the link between AO exposure and increased mortality due to BC, including the Korean Veterans Health Study. Available data suggest an association with exposure to AO and increased mortality due to BC. In patients exposed to AO, increased frequency of cystoscopic surveillance and potentially more aggressive therapy for those with BC may be warranted but utility of these strategies remains to be proven. Additional research is required to better understand the relationship between AO and BC. Copyright © 2017 Elsevier Inc. All rights reserved.

Compact MEMS-based Adaptive Optics Optical Coherence Tomography for Clinical Use

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

Chen, D; Olivier, S; Jones, S

2008-02-04

We describe a compact MEMS-based adaptive optics (AO) optical coherence tomography system with improved AO performance and ease of clinical use. A typical AO system consists of a Shack-Hartmann wavefront sensor and a deformable mirror that measures and corrects the ocular and system aberrations. Because of the limitation on the current deformable mirror technologies, the amount of real-time ocular-aberration compensation is restricted and small in the previous AO-OCT instruments. In this instrument, we proposed to add an optical apparatus to correct the spectacle aberrations of the patients such as myopia, hyperopia and astigmatism. This eliminated the tedious process of themore » trial lenses in clinical imaging. Different amount of spectacle aberration compensation was achieved by motorized stages and automated with the AO computer for ease of clinical use. In addition, the compact AO-OCT was optimized to have minimum system aberrations to reduce AO registration errors and improve AO performance.« less

Preparation of high-content hexagonal boron nitride composite film and characterization of atomic oxygen erosion resistance

NASA Astrophysics Data System (ADS)

Zhang, Yu; Li, Min; Gu, Yizhuo; Wang, Shaokai; Zhang, Zuoguang

2017-04-01

Space aircrafts circling in low earth orbit are suffered from highly reactive atomic oxygen (AO). To shield AO, a flexible thin film with 80 wt.% hexagonal boron nitride (h-BN) and h-BN/epoxy film were fabricated through vacuum filtration and adding nanofibrillated cellulose fibers. H-BN nanosheets were hydroxylated for enhancing interaction in the films. Mass loss and erosion yield at accumulated AO fluence about 3.04 × 1020 atoms/cm2 were adopted to evaluate the AO resistance properties of the films. A carpet-like rough surface, chemical oxidations and change in crystal structure of h-BN were found after AO treatment, and the degrading mechanism was proposed. The mass loss and erosion yield under AO attack were compared between h-BN film and h-BN/epoxy film, and the comparison was also done for various types of shielding AO materials. Excellent AO resistance property of h-BN film is shown, and the reasons are analyzed.

Convergence of third order correlation energy in atoms and molecules.

PubMed

Kahn, Kalju; Granovsky, Alex A; Noga, Jozef

2007-01-30

We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower than triplet pair energies. In addition, singlet pair energies with (aug)-cc-pVDZ and (aug)-cc-pVTZ basis sets do not follow a converging trend and energies with three basis sets larger than aug-cc-pVTZ are generally required for reliable extrapolations of third order correlation energies, making so the explicitly correlated R12 calculations preferable.

Positive family history of aortic dissection dramatically increases dissection risk in family members.

PubMed

Ma, Wei-Guo; Chou, Alan S; Mok, Salvior C M; Ziganshin, Bulat A; Charilaou, Paris; Zafar, Mohammad A; Sieller, Richard S; Tranquilli, Maryann; Rizzo, John A; Elefteriades, John A

2017-08-01

Although family members of patients with aortic dissection (AoD) are believed to be at higher risk of AoD, the prognostic value of family history (FH) of aortic dissection (FHAD) in family members of patients with AoD has not been studied rigorously. We seek examine how much a positive FHAD increases the risk of developing new aortic dissection (AoD) among first-degree relatives. Patients with AoD at our institution were analyzed for information of FHAD. Positive FHAD referred to that AoD occurred in index patient and one or more first-degree relatives. Negative FHAD was defined as the condition in which only one case of AoD (the index patient) occurred in the family. The age at AoD, exposure years in adulthood before AoD, and annual probability of AoD among first-degree relatives were compared between patients with negative and positive FHADs. FHAD was positive in 32 and negative in 68 among the 100 AoD patients with detailed family history information. Mean age at dissection was 59.9±14.7years. Compared to negative FHAD, patients with positive FHAD dissected at significantly younger age (54.7±16.8 vs 62.4±13.0years, p=0.013), had more AoD events in first-degree relatives (2.3±0.6 vs 1.0±0.0, p<0.001), and shorter exposure years per AoD event (18.3±6.7 vs 43.1±8.5, p<0.001). Annual probability of AoD per first-degree relative was 2.77 times higher in patients with positive than negative FHADs (0.0100±0.0057 vs 0.0036±0.0014, p<0.001). A positive FHAD confers a significantly increased risk of developing aortic dissection on family members, with a higher annual probability of aortic dissection, a shorter duration of "exposure time" before dissection occurs and a lower mean age at time of dissection. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

[Effect of acidic oligosaccharides on P-selectin of pulmonary hypertensive rats induced by monocrotaline].

PubMed

Feng, Z; Hu, Y; An, N N; Feng, W J; Hu, T; Mao, Y J

2018-02-12

Objective: To observe the effects of acidic oligosaccharides (AOS) on P-selectin levels in the serum and the pulmonary arteries of pulmonary hypertensive rats induced by monocrotaline. Methods: Sixty healthy adult male Sprague-Dawley rats were randomly divided into control group ( n =10), model group ( n =10), Alprostadil group ( n =10), low-dose AOS group (AOS-L, n =10), medium-dose AOS group (AOS-M, n =10) and high-dose AOS group (AOS-H, n =10). The rat model of pulmonary arterial hypertension was made by a single intraperitoneal injection of monocrotaline(60 mg/kg). Five weeks after injection, pulmonary arterial (PA) acceleration time (PAT) and ejection time (ET) were measured by color Doppler ultrasound. Then, the Alprostadil group was treated by Alprostadil 5 μg·kg(-1)·d(-1)intraperitoneally. Acidic oligosaccharides was administered by intraperitoneal injection to rats in the AOS-L group(5 kg(-1)·d(-1)), AOS-M group (10 mg·kg(-1)·d(-1))and AOS-H group (20 mg·kg(-1)·d(-1)). Control group and model group were given normal saline instead. At the end of experiments, the death rate was recorded and PAT/ET was measured. We calculated the right ventricular hypertrophy index (RVHI) of all rats sacrificed under anesthesia. Precision-cut lung slices were stained with HE for observation of the structure of middle and small arteries. The expression level of P-selectin in serum and pulmonary arterial tissues were detected by ELISA and Western blot respectively. Results: AOS significantly increased the level of PAT/ET ( P <0.01), and attenuated RVHI ( P <0.01). AOS significantly improved intima-media proliferation in small-to medium-sized pulmonary arteries, and attenuated perivascular inflammation. AOS and Alprostadil significantly down-regulated the protein expression of P-selectin in serum and pulmonary arteries ( P <0.01). Conclusion: In this rat model of monocrotaline-induced pulmonary hypertension, AOS decreased the expressions of P-selectin in serum and pulmonary arteries in a dose-dependent manner.

Prevalence of abdominal obesity in Spanish children and adolescents. Do we need waist circumference measurements in pediatric practice?

PubMed

Schröder, Helmut; Ribas, Lourdes; Koebnick, Corinna; Funtikova, Anna; Gomez, Santiago F; Fíto, Montserat; Perez-Rodrigo, Carmen; Serra-Majem, Lluis

2014-01-01

Evidence indicates that central adiposity has increased to a higher degree than general adiposity in children and adolescents in recent decades. However, waist circumference is not a routine measurement in clinical practice. This study aimed to determine the prevalence of abdominal obesity based on waist circumferences (WC) and waist to height ratio (WHtR) in Spanish children and adolescents aged 6 to 17 years. Further, the prevalence of abdominal obesity (AO) among normal and overweight individuals was analyzed. Data were obtained from a study conducted from 1998 to 2000 in a representative national sample of 1521 children and adolescents aged 6 to 17 years (50.0% female) in Spain. WC and WHtR measurements were obtained in addition to BMI. AO was defined as WHtR ≥0.50 (WHtR-AO), sex and age specific WC≥90(th) percentile (WC-AO1), and sex and age specific WC cut-off values associated with high trunk fat measured by by dual-energy X-ray absorptiometry (WC-AO2). IOTF- based overweight and obsity prevalence was 21.5% and 6.6% in children and 17.4% and 5.2% in adolescents, respectively. Abdominal obesity (AO) was defined as WHtR≥0.50 (WHtR-AO), sex- and age-specific WC≥90th percentile (WC-AO1), and sex- and age-specific WC cut-off values associated with high trunk fat measured by dual-energy X-ray absorptiometry (WC-AO2). The respective prevalence of WHtR-AO, WC-AO1, and WC-AO2 was 21.3% (24.6% boys; 17.9% girls), 9.4% (9.1% boys; 9.7% girls), and 26.8% (30.6% boys;22.9% girls) in children and 14.3% (20.0% boys; 8.7% girls), 9.6% (9.8% boys; 9.5% girls), and 21.1% (28.8% boys; 13.7% girls) in adolescents. The prevalence of AO in Spanish children and adolescents is of concern. The high proportion of AO observed in young patients who are normal weight or overweight indicates a need to include waist circumference measurements in routine clinical practice.

Prevalence of Abdominal Obesity in Spanish Children and Adolescents. Do We Need Waist Circumference Measurements in Pediatric Practice?

PubMed Central

Schröder, Helmut; Ribas, Lourdes; Koebnick, Corinna; Funtikova, Anna; Gomez, Santiago F.; Fíto, Montserat; Perez-Rodrigo, Carmen; Serra-Majem, Lluis

2014-01-01

Background Evidence indicates that central adiposity has increased to a higher degree than general adiposity in children and adolescents in recent decades. However, waist circumference is not a routine measurement in clinical practice. Objective This study aimed to determine the prevalence of abdominal obesity based on waist circumferences (WC) and waist to height ratio (WHtR) in Spanish children and adolescents aged 6 to 17 years. Further, the prevalence of abdominal obesity (AO) among normal and overweight individuals was analyzed. Design Data were obtained from a study conducted from 1998 to 2000 in a representative national sample of 1521 children and adolescents aged 6 to 17 years (50.0% female) in Spain. WC and WHtR measurements were obtained in addition to BMI. AO was defined as WHtR ≥0.50 (WHtR-AO), sex and age specific WC≥90th percentile (WC-AO1), and sex and age specific WC cut-off values associated with high trunk fat measured by by dual-energy X-ray absorptiometry (WC-AO2). Results IOTF- based overweight and obsity prevalence was 21.5% and 6.6% in children and 17.4% and 5.2% in adolescents, respectively. Abdominal obesity (AO) was defined as WHtR≥0.50 (WHtR-AO), sex- and age-specific WC≥90th percentile (WC-AO1), and sex- and age-specific WC cut-off values associated with high trunk fat measured by dual-energy X-ray absorptiometry (WC-AO2). The respective prevalence of WHtR-AO, WC-AO1, and WC-AO2 was 21.3% (24.6% boys; 17.9% girls), 9.4% (9.1% boys; 9.7% girls), and 26.8% (30.6% boys;22.9% girls) in children and 14.3% (20.0% boys; 8.7% girls), 9.6% (9.8% boys; 9.5% girls), and 21.1% (28.8% boys; 13.7% girls) in adolescents. Conclusion The prevalence of AO in Spanish children and adolescents is of concern. The high proportion of AO observed in young patients who are normal weight or overweight indicates a need to include waist circumference measurements in routine clinical practice. PMID:24475305

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-09-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V.M. Shabaev et al., Phys. Rev. Lett. 93 (2004) 130405] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely-employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37 (1988) 307-315]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s-7s transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach. In addition, we present a strategy for optimizing the size of the basis sets by choosing progressively smaller number of basis functions for increasingly higher partial waves. This strategy exploits suppression of contributions of high partial waves to typical many-body correlation corrections.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

PubMed

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A

2016-02-05

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

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

Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il; Peterson, Kirk A., E-mail: kipeters@wsu.edu

2016-06-07

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis setmore » limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12 calculations, but the (T) component from conventional CCSD(T)/aug’-cc-pV{Q,5}Z + d calculations using Schwenke’s extrapolation; post-CCSD(T), core-valence, and relativistic corrections are to be obtained as in the original W4 theory. W4-F12 is found to agree slightly better than W4 with ATcT (active thermochemical tables) data, at a substantial saving in computation time and especially I/O overhead. A W4-F12 calculation on benzene is presented as a proof of concept.« less

SMILES/AOS: acousto-optical spectrometer for high resolution submillimeter-wave spectroscopy

NASA Astrophysics Data System (ADS)

Mazuray, L.; Barthès, J.-C.; Bayle, F.; Castel, D.; Claviere, P.; Delbru, F.; Doittau, P.-O.; Gladin, L.; Guilleux, P.; Halbout, S.; Lavielle, D.; Varin, J.-L.; de Zotti, S.; Rosolen, C.; Ozeki, H.

2017-11-01

An acousto-optical spectrometer (AOS) is employed in order to meet scientific mission objectives of submillimeter-wave limb-emission sounder (SMILES) to be aboard the Japanese Experiment Module (JEM) of International space station (ISS). AOS is developed by ASTRIUM for the Japanese space agency (NASDA). The capability of multi channel detection with AOS is suitable for observing multi-chemical species in a wide frequency region. Low noise of the AOS enables us to obtain the spectra with a very high sensitivity. Several technical concerns relating to important instrumental characteristics of AOS are discussed and expected performance of the design are overviewed.

MagAO: status and science

NASA Astrophysics Data System (ADS)

Morzinski, Katie M.; Close, Laird M.; Males, Jared R.; Hinz, Phil M.; Esposito, Simone; Riccardi, Armando; Briguglio, Runa; Follette, Katherine B.; Pinna, Enrico; Puglisi, Alfio; Vezilj, Jennifer; Xompero, Marco; Wu, Ya-Lin

2016-07-01

"MagAO" is the adaptive optics instrument at the Magellan Clay telescope at Las Campanas Observatory, Chile. MagAO has a 585-actuator adaptive secondary mirror and 1000-Hz pyramid wavefront sensor, operating on natural guide stars from R-magnitudes of -1 to 15. MagAO has been in on-sky operation for 166 nights since installation in 2012. MagAO's unique capabilities are simultaneous imaging in the visible and infrared with VisAO and Clio, excellent performance at an excellent site, and a lean operations model. Science results from MagAO include the first ground-based CCD image of an exoplanet, demonstration of the first accreting protoplanets, discovery of a new wide-orbit exoplanet, and the first empirical bolometric luminosity of an exoplanet. We describe the status, report the AO performance, and summarize the science results. New developments reported here include color corrections on red guide stars for the wavefront sensor; a new field stop stage to facilitate VisAO imaging of extended sources; and eyepiece observing at the visible-light diffraction limit of a 6.5-m telescope. We also discuss a recent hose failure that led to a glycol coolant leak, and the recovery of the adaptive secondary mirror (ASM) after this recent (Feb. 2016) incident.

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

First closed-loop visible AO test results for the advanced adaptive secondary AO system for the Magellan Telescope: MagAO's performance and status

NASA Astrophysics Data System (ADS)

Close, Laird M.; Males, Jared R.; Kopon, Derek A.; Gasho, Victor; Follette, Katherine B.; Hinz, Phil; Morzinski, Katie; Uomoto, Alan; Hare, Tyson; Riccardi, Armando; Esposito, Simone; Puglisi, Alfio; Pinna, Enrico; Busoni, Lorenzo; Arcidiacono, Carmelo; Xompero, Marco; Briguglio, Runa; Quiros-Pacheco, Fernando; Argomedo, Javier

2012-07-01

The heart of the 6.5 Magellan AO system (MagAO) is a 585 actuator adaptive secondary mirror (ASM) with <1 msec response times (0.7 ms typically). This adaptive secondary will allow low emissivity and high-contrast AO science. We fabricated a high order (561 mode) pyramid wavefront sensor (similar to that now successfully used at the Large Binocular Telescope). The relatively high actuator count (and small projected ~23 cm pitch) allows moderate Strehls to be obtained by MagAO in the “visible” (0.63-1.05 μm). To take advantage of this we have fabricated an AO CCD science camera called "VisAO". Complete “end-to-end” closed-loop lab tests of MagAO achieve a solid, broad-band, 37% Strehl (122 nm rms) at 0.76 μm (i’) with the VisAO camera in 0.8” simulated seeing (13 cm ro at V) with fast 33 mph winds and a 40 m Lo locked on R=8 mag artificial star. These relatively high visible wavelength Strehls are enabled by our powerful combination of a next generation ASM and a Pyramid WFS with 400 controlled modes and 1000 Hz sample speeds (similar to that used successfully on-sky at the LBT). Currently only the VisAO science camera is used for lab testing of MagAO, but this high level of measured performance (122 nm rms) promises even higher Strehls with our IR science cameras. On bright (R=8 mag) stars we should achieve very high Strehls (>70% at H) in the IR with the existing MagAO Clio2 (λ=1-5.3 μm) science camera/coronagraph or even higher (~98% Strehl) the Mid-IR (8-26 microns) with the existing BLINC/MIRAC4 science camera in the future. To eliminate non-common path vibrations, dispersions, and optical errors the VisAO science camera is fed by a common path advanced triplet ADC and is piggy-backed on the Pyramid WFS optical board itself. Also a high-speed shutter can be used to block periods of poor correction. The entire system passed CDR in June 2009, and we finished the closed-loop system level testing phase in December 2011. Final system acceptance (“pre-ship” review) was passed in February 2012. In May 2012 the entire AO system is was successfully shipped to Chile and fully tested/aligned. It is now in storage in the Magellan telescope clean room in anticipation of “First Light” scheduled for December 2012. An overview of the design, attributes, performance, and schedule for the Magellan AO system and its two science cameras are briefly presented here.

Isolation and Characterization of an Agaro-Oligosaccharide (AO)-Hydrolyzing Bacterium from the Gut Microflora of Chinese Individuals

PubMed Central

Li, Miaomiao; Li, Guangsheng; Zhu, Liying; Yin, Yeshi; Zhao, Xiaoliang; Xiang, Charlie; Yu, Guangli; Wang, Xin

2014-01-01

Agarose (AP) from red algae has a long history as food ingredients in East Asia. Agaro-oligosaccharides (AO) derived from AP have shown potential prebiotic effects. However, the human gut microbes responsible for the degradation of AO and AP have not yet been fully investigated. Here, we reported that AO and AP can be degraded and utilized at various rates by fecal microbiota obtained from different individuals. Bacteroides uniformis L8 isolated from human feces showed a pronounced ability to degrade AO and generate D-galactose as its final end product. PCR-DGGE analysis showed B. uniformis to be common in the fecal samples, but only B. uniformis L8 had the ability to degrade AO. A synergistic strain, here classified as Escherichia coli B2, was also identified because it could utilize the D-galactose as the growth substrate. The cross-feeding interaction between B. uniformis L8 and E. coli B2 led to exhaustion of the AO supply. Bifidobacterium infantis and Bifidobacterium adolescentis can utilize one of the intermediates of AO hydrolysis, agarotriose. Growth curves indicated that AO was the substrate that most favorably sustained the growth of B. uniformis L8. In contrast, κ-carrageenan oligosaccharides (KCO), guluronic acid oligosaccharides (GO), and mannuronic acid oligosaccharides (MO) were found to be unusable to B. uniformis L8. Current results indicate that B. uniformis L8 is a special degrader of AO in the gut microbiota. Because B. uniformis can mitigate high-fat-diet-induced metabolic disorders, further study is required to determine the potential applications of AO. PMID:24622338

Patterns of Post-Stroke Brain Damage that Predict Speech Production Errors in Apraxia of Speech and Aphasia Dissociate

PubMed Central

Basilakos, Alexandra; Rorden, Chris; Bonilha, Leonardo; Moser, Dana; Fridriksson, Julius

2015-01-01

Background and Purpose Acquired apraxia of speech (AOS) is a motor speech disorder caused by brain damage. AOS often co-occurs with aphasia, a language disorder in which patients may also demonstrate speech production errors. The overlap of speech production deficits in both disorders has raised questions regarding if AOS emerges from a unique pattern of brain damage or as a sub-element of the aphasic syndrome. The purpose of this study was to determine whether speech production errors in AOS and aphasia are associated with distinctive patterns of brain injury. Methods Forty-three patients with history of a single left-hemisphere stroke underwent comprehensive speech and language testing. The Apraxia of Speech Rating Scale was used to rate speech errors specific to AOS versus speech errors that can also be associated with AOS and/or aphasia. Localized brain damage was identified using structural MRI, and voxel-based lesion-impairment mapping was used to evaluate the relationship between speech errors specific to AOS, those that can occur in AOS and/or aphasia, and brain damage. Results The pattern of brain damage associated with AOS was most strongly associated with damage to cortical motor regions, with additional involvement of somatosensory areas. Speech production deficits that could be attributed to AOS and/or aphasia were associated with damage to the temporal lobe and the inferior pre-central frontal regions. Conclusion AOS likely occurs in conjunction with aphasia due to the proximity of the brain areas supporting speech and language, but the neurobiological substrate for each disorder differs. PMID:25908457

Isolation and characterization of an agaro-oligosaccharide (AO)-hydrolyzing bacterium from the gut microflora of Chinese individuals.

PubMed

Li, Miaomiao; Li, Guangsheng; Zhu, Liying; Yin, Yeshi; Zhao, Xiaoliang; Xiang, Charlie; Yu, Guangli; Wang, Xin

2014-01-01

Agarose (AP) from red algae has a long history as food ingredients in East Asia. Agaro-oligosaccharides (AO) derived from AP have shown potential prebiotic effects. However, the human gut microbes responsible for the degradation of AO and AP have not yet been fully investigated. Here, we reported that AO and AP can be degraded and utilized at various rates by fecal microbiota obtained from different individuals. Bacteroides uniformis L8 isolated from human feces showed a pronounced ability to degrade AO and generate D-galactose as its final end product. PCR-DGGE analysis showed B. uniformis to be common in the fecal samples, but only B. uniformis L8 had the ability to degrade AO. A synergistic strain, here classified as Escherichia coli B2, was also identified because it could utilize the D-galactose as the growth substrate. The cross-feeding interaction between B. uniformis L8 and E. coli B2 led to exhaustion of the AO supply. Bifidobacterium infantis and Bifidobacterium adolescentis can utilize one of the intermediates of AO hydrolysis, agarotriose. Growth curves indicated that AO was the substrate that most favorably sustained the growth of B. uniformis L8. In contrast, κ-carrageenan oligosaccharides (KCO), guluronic acid oligosaccharides (GO), and mannuronic acid oligosaccharides (MO) were found to be unusable to B. uniformis L8. Current results indicate that B. uniformis L8 is a special degrader of AO in the gut microbiota. Because B. uniformis can mitigate high-fat-diet-induced metabolic disorders, further study is required to determine the potential applications of AO.

Fast correction approach for wavefront sensorless adaptive optics based on a linear phase diversity technique.

PubMed

Yue, Dan; Nie, Haitao; Li, Ye; Ying, Changsheng

2018-03-01

Wavefront sensorless (WFSless) adaptive optics (AO) systems have been widely studied in recent years. To reach optimum results, such systems require an efficient correction method. This paper presents a fast wavefront correction approach for a WFSless AO system mainly based on the linear phase diversity (PD) technique. The fast closed-loop control algorithm is set up based on the linear relationship between the drive voltage of the deformable mirror (DM) and the far-field images of the system, which is obtained through the linear PD algorithm combined with the influence function of the DM. A large number of phase screens under different turbulence strengths are simulated to test the performance of the proposed method. The numerical simulation results show that the method has fast convergence rate and strong correction ability, a few correction times can achieve good correction results, and can effectively improve the imaging quality of the system while needing fewer measurements of CCD data.

Automated identification of cone photoreceptors in adaptive optics retinal images.

PubMed

Li, Kaccie Y; Roorda, Austin

2007-05-01

In making noninvasive measurements of the human cone mosaic, the task of labeling each individual cone is unavoidable. Manual labeling is a time-consuming process, setting the motivation for the development of an automated method. An automated algorithm for labeling cones in adaptive optics (AO) retinal images is implemented and tested on real data. The optical fiber properties of cones aided the design of the algorithm. Out of 2153 manually labeled cones from six different images, the automated method correctly identified 94.1% of them. The agreement between the automated and the manual labeling methods varied from 92.7% to 96.2% across the six images. Results between the two methods disagreed for 1.2% to 9.1% of the cones. Voronoi analysis of large montages of AO retinal images confirmed the general hexagonal-packing structure of retinal cones as well as the general cone density variability across portions of the retina. The consistency of our measurements demonstrates the reliability and practicality of having an automated solution to this problem.

A possible cause of the AO polarity reversal from winter to summer in 2010 and its relation to hemispheric extreme summer weather

NASA Astrophysics Data System (ADS)

Otomi, Y.; Tachibana, Y.; Nakamura, T.

2012-12-01

In 2010, the Northern Hemisphere, in particular Russia, Europe and Japan, experienced an abnormally hot summer characterized by record-breaking warm temperatures and associated with a strongly positive Arctic Oscillation (AO). In contrast, in winter 2009/2010, the continent suffered from anomalously cold weather associated with a record-breaking negative AO. The winter-to-summer of the AO index during 2009/2010 evolved as follows: a strongly negative wintertime AO index continued until May, after which it abruptly changed, becoming strongly positive in July and continuing so until the beginning of August. The abrupt change of the AO index from strongly negative to strongly positive in 2010 thus corresponded to the change from the abnormally cold winter of 2009/2010 to the abnormally hot summer of 2010, which shows that the AO index is a good indicator of abnormal weather on a planetary-scale, and that extra-seasonal prediction of the AO is a key to long-term forecasting. In this study, we therefore aimed to examine the cause of the 2010 change in the AO index from strongly negative to strongly positive. We suggest that an oceanic memory of the strongly negative wintertime AO may have influenced the strongly positive summertime AO. The winter sea surface temperatures (SST) in the North Atlantic Ocean showed a tripolar anomaly pattern which is warm SST anomalies over the tropics and high latitudes and cold SST anomalies over the midlatitudes. The strongly negative wintertime AO would cause the warm SST anomaly in this region. The warm SST anomalies continued into summer 2010 because of the large oceanic heat capacity. In May and June, the heat flux anomaly changed from downward to upward in the tropics, and in July and August, the center of the upward anomaly moved westward. The area of the upward heat flux anomaly coincided with the area of the warm SST anomaly from May to August. The numerical model experiment showed that the tripolar SST pattern resulted in an anomalous height and wind pattern that caused a blocking high over Europe. The observed wave activity flux also seems to emanate from Europe. This midlatitude atmospheric response implies that strengthening of the positive geopotential anomalies over Europe was associated with the Atlantic tripolar SST anomaly. The positive geopotential anomaly in the area of the polar jet stream caused eastward propagation of Rossby waves, and the exceeding amplification of Rossby waves might have led to the formation of blocking anticyclones. As a consequence of these interactions, the positive AO pressure pattern can continue for a long time. Thus, a possible cause of the AO polarity reversal might be the "memory" of the negative winter AO in the North Atlantic Ocean, suggesting an interseasonal linkage of the AO in which the oceanic memory of a wintertime negative AO induces a positive AO in the following summer. Understanding of this interseasonal linkage may aid in the long-term prediction of such abnormal summer events. If this reversal pattern recurs, it might be possible to predict the summertime AO from the wintertime AO. Main parts of this study were published in Climatic Dynamics by Otomi et al, (2012).

The triaxial ellipsoid size, density, and rotational pole of asteroid (16) Psyche from Keck and Gemini AO observations 2004-2015

NASA Astrophysics Data System (ADS)

Drummond, Jack D.; Merline, William J.; Carry, Benoit; Conrad, Al; Reddy, Vishnu; Tamblyn, Peter; Chapman, Clark R.; Enke, Brian L.; Pater, Imke de; Kleer, Katherine de; Christou, Julian; Dumas, Christophe

2018-05-01

We analyze a comprehensive set of our adaptive optics (AO) images taken at the 10 m W. M. Keck telescope and the 8 m Gemini telescope to derive values for the size, shape, and rotational pole of asteroid (16) Psyche. Our fit of a large number of AO images, spanning 14 years and covering a range of viewing geometries, allows a well-constrained model that yields small uncertainties in all measured and derived parameters, including triaxial ellipsoid dimensions, rotational pole, volume, and density. We find a best fit set of triaxial ellipsoid diameters of (a,b,c) = (274 ± 9, 231 ± 7, 176 ± 7) km, with an average diameter of 223 ± 7 km. Continuing the literature review of Carry (2012), we find a new mass for Psyche of 2.43 ± 0.35 × 1019 kg that, with the volume from our size, leads to a density estimate 4.16 ± 0.64 g/cm3. The largest contribution to the uncertainty in the density, however, still comes from the uncertainty in the mass, not our volume. Psyche's M classification, combined with its high radar albedo, suggests at least a surface metallic composition. If Psyche is composed of pure nickel-iron, the density we derive implies a macro-porosity of 47%, suggesting that it may be an exposed, disrupted, and reassembled core of a Vesta-like planetesimal. The rotational pole position (critical for planning spacecraft mission operations) that we find is consistent with others, but with a reduced uncertainty: [RA;Dec]=[32°;+5°] or Ecliptic [λ; δ]=[32∘ ; -8∘ ] with an uncertainty radius of 3°. Our results provide independent measurements of fundamental parameters for this M-type asteroid, and demonstrate that the parameters are well determined by all techniques, including setting the prime meridian over the longest principal axis. The 5.00 year orbital period of Psyche produces only four distinct opposition geometries, suggesting that observations before the arrival of Psyche Mission in 2030 should perhaps emphasize observations away from opposition, although the penalty then would be that the asteroid will be fainter and further than at opposition.

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

NASA Astrophysics Data System (ADS)

Reinscheid, F.; Reinscheid, U. M.

2016-02-01

Using limonene as test molecule, the success and the limitations of three chiroptical methods (optical rotatory dispersion (ORD), electronic and vibrational circular dichroism, ECD and VCD) could be demonstrated. At quite low levels of theory (mpw1pw91/cc-pvdz, IEFPCM (integral equation formalism polarizable continuum model)) the experimental ORD values differ by less than 10 units from the calculated values. The modelling in the condensed phase still represents a challenge so that experimental NMR data were used to test for aggregation and solvent-solute interactions. After establishing a reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a procedure to assign the absolute configuration (AC) of an unknown compound using the comparison between experimental and calculated chiroptical data.

AATA AOS evaluation : transfer and on-time performance study : before and after AOS implementation, October 1996 - May 1999

DOT National Transportation Integrated Search

1999-01-01

This study develops, using data before AOS in 1996 and 1997 and after AOS in 1998 and 1999, implementation data on AATAs on-time performance and vehicle-to-vehicle timing of transfers at four major transfer location. Systematic evaluation of on-ti...

The Subaru Coronagraphic Extreme AO Project: Progress and Upgrades

NASA Astrophysics Data System (ADS)

Jovanovic, Nemanja; Martinache, F.; Guyon, O.; Clergeon, C.; Garrel, V.

2013-01-01

The Subaru Coronagraphic Extreme AO (SCExAO) instrument consists of a high performance Phase Induced Amplitude Apodisation (PIAA) coronagraph combined with an extreme Adaptive Optics (AO) system operating in the near-infrared (H band). The extreme AO system driven by the 2000 element deformable mirror will allow for Strehl ratios>90% to be achieved in the H-band when it goes closed loop. This makes the SCExAO instrument a powerful platform for high contrast imaging down to angular separations of the order of 1 λ/D. In this paper we report on the recent progress in regards to the development of the instrument, which includes the addition of a visible bench that makes use of the light at shorter wavelengths not currently utilized by SCExAO and closing the loop on the tip/tilt wavefront sensor. We will also discuss two exciting guest instruments which will expand the capabilities of SCExAO over the next few years; namely CHARIS which is a integral field spectrograph as well as VAMPIRES, a visible aperture masking experiment based on polarimetric analysis of circumstellar disks.

Acridine orange as a biosensitive photovoltaic material

NASA Astrophysics Data System (ADS)

Sharifi, Faranak; Bauld, Reg; Fanchini, Giovanni

2013-10-01

Acridine orange (AO), a biosensitive molecule that is customarily used for labeling nucleic acids including DNA and RNA, is here investigated as a cost effective, water soluble, and photoactive material for the fabrication of potentially biosensitive organic photovoltaics. The electronic energy levels of AO are determined using Kelvin Probe Force Microscopy (KPFM) and UV-Visible spectroscopy. The effect of anticrystallization agents, as well as low-temperature annealing, on the work function of AO is investigated: amorphous AO films are shown to possess a significantly higher work function than microcrystalline AO films and the work function also increases by annealing. Photo-induced processes in AO films are investigated by considering the changes of the KPFM signal under illumination. We demonstrate that acridine orange is able to photogenerate electron-hole pairs at rates comparable to the most commonly used solar-grade photovoltaic materials, including polythiophenes. In addition, the effect of the morphology of different types of AO thin films spun from different solvents is studied in bilayer photovoltaic devices fabricated from stacks of AO and phenyl-C61-butyric acid methyl ester thin films.

Discovery and analysis of an active long terminal repeat-retrotransposable element in Aspergillus oryzae.

PubMed

Jie Jin, Feng; Hara, Seiichi; Sato, Atsushi; Koyama, Yasuji

2014-01-01

Wild-type Aspergillus oryzae RIB40 contains two copies of the AO090005001597 gene. We previously constructed A. oryzae RIB40 strain, RKuAF8B, with multiple chromosomal deletions, in which the AO090005001597 copy number was found to be increased significantly. Sequence analysis indicated that AO090005001597 is part of a putative 6,000-bp retrotransposable element, flanked by two long terminal repeats (LTRs) of 669 bp, with characteristics of retroviruses and retrotransposons, and thus designated AoLTR (A. oryzae LTR-retrotransposable element). AoLTR comprised putative reverse transcriptase, RNase H, and integrase domains. The deduced amino acid sequence alignment of AoLTR showed 94% overall identity with AFLAV, an A. flavus Tf1/sushi retrotransposon. Quantitative real-time RT-PCR showed that AoLTR gene expression was significantly increased in the RKuAF8B, in accordance with the increased copy number. Inverse PCR indicated that the full-length retrotransposable element was randomly integrated into multiple genomic locations. However, no obvious phenotypic changes were associated with the increased AoLTR gene copy number.

Determination of the LD50 of acridine orange via intravenous administration in mice in preparation for clinical application to cancer therapy.

PubMed

Nakamura, Tomoki; Kusuzaki, Katsuyuki; Matsubara, Takao; Matsumine, Akihiko; Asanuma, Kunihiro; Satonaka, Haruhiko; Uchida, Atsumasa; Sudo, Akihiro

2014-01-01

We undertook studies to determine the lethal dose 50 (LD50) of acridine orange (AO) using mice in order to confirm the safety of intravenous administration of AO. We used 40 mice and AO was administered once intravenously. General behavior and mortality were continuously observed for 14 days. At the end of the experiment, all animals were sacrificed for subsequent studies. The LD50 for AO in male and female mice was determined to be 32 mg/kg and 36 mg/kg, respectively. Histopathological abnormalities were observed in only one mouse which died three days after the administration of AO. The other nine mice which died immediately after the administration of AO had no pathological findings in major organs. The clinical use of AO can be kept at 1.0 mg/kg or below and, therefore, intravenous administration of AO might be safe for use as cancer therapy. Copyright © 2014 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

Robo-AO Kepler Planetary Candidate Survey. III. Adaptive Optics Imaging of 1629 Kepler Exoplanet Candidate Host Stars

NASA Astrophysics Data System (ADS)

Ziegler, Carl; Law, Nicholas M.; Morton, Tim; Baranec, Christoph; Riddle, Reed; Atkinson, Dani; Baker, Anna; Roberts, Sarah; Ciardi, David R.

2017-02-01

The Robo-AO Kepler Planetary Candidate Survey is observing every Kepler planet candidate host star with laser adaptive optics imaging to search for blended nearby stars, which may be physically associated companions and/or responsible for transit false positives. In this paper, we present the results of our search for stars nearby 1629 Kepler planet candidate hosts. With survey sensitivity to objects as close as ˜0.″15, and magnitude differences Δm ≤slant 6, we find 223 stars in the vicinity of 206 target KOIs; 209 of these nearby stars have not been previously imaged in high resolution. We measure an overall nearby-star probability for Kepler planet candidates of 12.6 % +/- 0.9 % at separations between 0.″15 and 4.″0. Particularly interesting KOI systems are discussed, including 26 stars with detected companions that host rocky, habitable zone candidates and five new candidate planet-hosting quadruple star systems. We explore the broad correlations between planetary systems and stellar binarity, using the combined data set of Baranec et al. and this paper. Our previous 2σ result of a low detected nearby star fraction of KOIs hosting close-in giant planets is less apparent in this larger data set. We also find a significant correlation between detected nearby star fraction and KOI number, suggesting possible variation between early and late Kepler data releases.

SCExAO as a precursor to an ELT exoplanet direct imaging instrument

NASA Astrophysics Data System (ADS)

Jovanovic, Nemanja; Guyon, Olivier; Martinache, Frantz; Clergeon, Christophe; Singh, Garima; Vievard, Sebastien; Kudo, Tomoyuki; Garrel, Vincent; Norris, Barnaby; Tuthill, Peter; Stewart, Paul; Huby, Elsa; Perrin, Guy; Lacour, Sylvestre

2013-12-01

The Subaru Coronagraphic Extreme AO (SCExAO) instrument consists of a high performance Phase Induced Amplitude Apodisation (PIAA) coronagraph combined with an extreme Adaptive Optics (AO) system operating in the near-infrared (H band). The extreme AO system driven by the 2000 element deformable mirror will allow for Strehl ratios>90% to be achieved in the H-band when it goes closed loop. This makes the SCExAO instrument a powerful platform for high contrast imaging down to angular separations of the order of 1 lambda/D and an ideal testbed for exploring coronagraphic techniques for ELTs. In this paper we report on the recent progress in regards to the development of the instrument, which includes the addition of a visible bench that makes use of the light at shorter wavelengths not currently utilized by SCExAO and closing the loop on the tip/tilt wavefront sensor. We will also discuss several exciting guest instruments which will expand the capabilities of SCExAO over the next few years; namely CHARIS which is a integral field spectrograph as well as VAMPIRES, a visible aperture masking experiment based on polarimetric analysis of circumstellar disks. In addition we will elucidate the unique role extreme AO systems will play in enabling high precision radial velocity spectroscopy for the detection of small companions.

MagAO: Status and on-sky performance of the Magellan adaptive optics system

NASA Astrophysics Data System (ADS)

Morzinski, Katie M.; Close, Laird M.; Males, Jared R.; Kopon, Derek; Hinz, Phil M.; Esposito, Simone; Riccardi, Armando; Puglisi, Alfio; Pinna, Enrico; Briguglio, Runa; Xompero, Marco; Quirós-Pacheco, Fernando; Bailey, Vanessa; Follette, Katherine B.; Rodigas, T. J.; Wu, Ya-Lin; Arcidiacono, Carmelo; Argomedo, Javier; Busoni, Lorenzo; Hare, Tyson; Uomoto, Alan; Weinberger, Alycia

2014-07-01

MagAO is the new adaptive optics system with visible-light and infrared science cameras, located on the 6.5-m Magellan "Clay" telescope at Las Campanas Observatory, Chile. The instrument locks on natural guide stars (NGS) from 0th to 16th R-band magnitude, measures turbulence with a modulating pyramid wavefront sensor binnable from 28×28 to 7×7 subapertures, and uses a 585-actuator adaptive secondary mirror (ASM) to provide at wavefronts to the two science cameras. MagAO is a mutated clone of the similar AO systems at the Large Binocular Telescope (LBT) at Mt. Graham, Arizona. The high-level AO loop controls up to 378 modes and operates at frame rates up to 1000 Hz. The instrument has two science cameras: VisAO operating from 0.5-1μm and Clio2 operating from 1-5 μm. MagAO was installed in 2012 and successfully completed two commissioning runs in 2012-2013. In April 2014 we had our first science run that was open to the general Magellan community. Observers from Arizona, Carnegie, Australia, Harvard, MIT, Michigan, and Chile took observations in collaboration with the MagAO instrument team. Here we describe the MagAO instrument, describe our on-sky performance, and report our status as of summer 2014.

Nitric oxide mediates alginate oligosaccharides-induced root development in wheat (Triticum aestivum L.).

PubMed

Zhang, Yunhong; Liu, Hang; Yin, Heng; Wang, Wenxia; Zhao, Xiaoming; Du, Yuguang

2013-10-01

Alginate oligosaccharides (AOS), which are marine oligosaccharides, are involved in regulating plant root growth, but the promotion mechanism for AOS remains unclear. Here, AOS (10-80 mg L(-1)) were found to induce the generation of nitric oxide (NO) in the root system of wheat (Triticum aestivum L.), which promoted the formation and elongation of wheat roots in a dose-dependent manner. NO inhibitors suggested that nitrate reductase (NR), rather than nitric oxide synthase (NOS), was essential for AOS-induced root development. Further studies confirmed that AOS-induced NO generation in wheat roots by up-regulating the gene expression and enzyme activity of NR at the post-transcriptional level. The anatomy and RT-PCR results showed that AOS accelerated the division and growth of stele cells, leading to an increase in the ratio of stele area to root transverse area. This could be inhibited by the NR inhibitor, sodium tungstate, which indicated that NO catalyzed by the NR was involved in AOS regulation of root development. Taken together, in the early stage of AOS-induced root development, NO generation was a novel mechanism by which AOS regulated plant growth. The results also showed that this marine resource could be widely used for crop development. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Developing a consensus framework and risk profile for agents of opportunity in academic medical centers: implications for public health preparedness.

PubMed

Farmer, Brenna M; Nelson, Lewis S; Graham, Margaret E; Bendzans, Carly; McCrillis, Aileen M; Portelli, Ian; Zhang, Meng; Goldberg, Judith; Rosenberg, Sheldon D; Goldfrank, Lewis R; Tunik, Michael

2010-12-01

Agents of opportunity (AO) in academic medical centers (AMC) are defined as unregulated or lightly regulated substances used for medical research or patient care that can be used as "dual purpose" substances by terrorists to inflict damage upon populations. Most of these agents are used routinely throughout AMC either during research or for general clinical practice. To date, the lack of careful regulations for AOs creates uncertain security conditions and increased malicious potential. Using a consensus-based approach, we collected information and opinions from staff working in an AMC and 4 AMC-affiliated hospitals concerning identification of AO, AO attributes, and AMC risk and preparedness, focusing on AO security and dissemination mechanisms and likely hospital response. The goal was to develop a risk profile and framework for AO in the institution. Agents of opportunity in 4 classes were identified and an AO profile was developed, comprising 16 attributes denoting information critical to preparedness for AO misuse. Agents of opportunity found in AMC present a unique and vital gap in public health preparedness. Findings of this project may provide a foundation for a discussion and consensus efforts to determine a nationally accepted risk profile framework for AO. This foundation may further lead to the implementation of appropriate regulatory policies to improve public health preparedness. Agents of opportunity modeling of dissemination properties should be developed to better predict AO risk.

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

Argemone oil, an edible oil adulterant, induces systemic immunosuppression in Balb/c mice in an oral 28 days repeated dose toxicity study.

PubMed

Mandal, Payal; Tewari, Prachi; Kumar, Sachin; Yadav, Sarika; Ayanur, Anjaneya; Chaturvedi, Rajnish K; Das, Mukul; Tripathi, Anurag

2018-05-01

Consumption of edible oils contaminated with Argemone oil (AO) leads to a clinical condition called "Epidemic dropsy". Earlier studies have reported that metabolism and oxidative stress primarily contributes to AO toxicity, however, the involvement of immune system has not been assessed so far. Therefore, the present study was undertaken to systematically assess the effect of AO exposure on the function of immune system in Balb/c mice. The repeated exposure of AO for 28 days caused prominent regression of spleen and thymus; severe inflammatory changes in spleen depicted by the loss of distinct follicles, increased megakaryocyte infiltration, and enhanced expression levels of inflammatory markers (iNOS & COX-2). At the functional level, AO exposure significantly abrogated the mixed lymphocyte reaction and mitogen-stimulated lymphoproliferative activity of T and B cells, which is reflective of profound lymphocyte dysfunction upon antigen exposure. In concordance with the loss in functional activity of lymphocytes in AO exposed animals, it was found the AO altered the relative percentage of CD3 + , CD4 + , and CD28  +  T cells. Further, there was a marked decrease in the relative distribution of cells with prominent MHC I and CD1d expression in AO exposed splenocytes. Moreover, reduced levels of immune stimulatory cytokines (TNF-α, IFN-γ, IL-2, IL-4, and IL-6), and increased levels of immunosuppressive cytokine IL-10 were detected in the serum of AO treated mice. Along with T and B cells, AO exposure also affected the phenotype and activation status of macrophages suggesting the inclination towards "alternative activation of macrophages". Altogether, these functional changes in the immune cells are contributing factors in AO induced immunosuppression. Copyright © 2018 Elsevier B.V. All rights reserved.

Association between aortoseptal angle in Golden Retriever puppies and subaortic stenosis in adulthood.

PubMed

Belanger, M C; Côté, E; Beauchamp, G

2014-01-01

Predicting subaortic stenosis (SAS) in adult Golden Retriever dogs (GRs) by evaluating them as puppies is hampered by the progressive expression of the SAS phenotype in youth. In some children who develop SAS as adults, an abnormal aortoseptal angle (AoSA) precedes development of stenosis. To determine the normal AoSA in young adult GRs using echocardiography; to assess the value of AoSA in GR puppies for predicting development of the SAS phenotype. Forty-eight 2- to 6-month-old GR puppies. Prospective study. Puppies were recruited from clients and breeders. Puppies were evaluated with a physical examination and an echocardiogram, and this evaluation was repeated when they were 12-18-month-old adults. Puppies were classified as unaffected (WNL) or affected (SAS) retroactively, based on their results as adults. In WNL young adult GRs, mean ± SD AoSA was 152.3 ± 6.5°. Mean ± SD AoSA in SAS puppies (144.9 ± 8.6°) was significantly different from mean AoSA in WNL puppies (155.7 ± 8.8°, P < .01). No puppy with AoSA >160° had the SAS phenotype as a young adult; 93% (75.7-99.1%) of puppies with AoSA <145° had the SAS phenotype as young adults. Peak LVOT velocity increased significantly between evaluations (P < .0001) whereas AoSA did not (P = .45). A steep AoSA in GR puppies is associated with the SAS phenotype in young adulthood. Some GR puppies have an abnormal AoSA that persists in young adulthood and is detectable before peak LVOT velocity reaches levels consistent with SAS. Copyright © 2014 by the American College of Veterinary Internal Medicine.

Layer-by-layer films and colloidal dispersions of graphene oxide nanosheets for efficient control of the fluorescence and aggregation properties of the cationic dye acridine orange.

PubMed

Hansda, Chaitali; Chakraborty, Utsav; Hussain, Syed Arshad; Bhattacharjee, Debajyoti; Paul, Pabitra Kumar

2016-03-15

Chemically derived graphene oxide (GO) nanosheets have received great deal of interest for technological application such as optoelectronic and biosensors. Aqueous dispersions of GO become an efficient template to induce the association of cationic dye namely Acridine Orange (AO). Interactions of AO with colloidal GO was governed by both electrostatic and π-π stacking cooperative interactions. The type of dye aggregations was found to depend on the concentration of GO in the mixed ensemble. Spectroscopic calculations revealed the formation of both H and J-type dimers, but H-type aggregations were predominant. Preparation of layer-by-layer (LbL) electrostatic self-assembled films of AO and GO onto poly (allylamine hydrochloride) (PAH) coated quartz substrate is also reported in this article. UV-Vis absorption, steady state and time resolve fluorescence and Raman spectroscopic techniques have been employed to explore the detail photophysical properties of pure AO, AO/GO mixed solution and AO/GO LbL films. Scanning electron microscopy was also used for visual evidence of the synthesized nanodimensional GO sheets. The fluorescence quenching of AO in the presence of GO in aqueous solution was due to the interfacial photoinduced electron transfer (PET) from photoexcited AO to GO i.e. GO acts as an efficient quenching agent for the fluorescence emission of AO. The quenching is found to be static in nature. Raman spectroscopic results also confirmed the interaction of AO with GO and the electron transfer. The formation of AO/GO complex via very fast excited state electron transfer mechanism may be proposed as to prepare GO-based fluorescence sensor for biomolecular detection without direct labeling the biomolecules by fluorescent probe. Copyright © 2015 Elsevier B.V. All rights reserved.

Layer-by-layer films and colloidal dispersions of graphene oxide nanosheets for efficient control of the fluorescence and aggregation properties of the cationic dye acridine orange

NASA Astrophysics Data System (ADS)

Hansda, Chaitali; Chakraborty, Utsav; Hussain, Syed Arshad; Bhattacharjee, Debajyoti; Paul, Pabitra Kumar

2016-03-01

Chemically derived graphene oxide (GO) nanosheets have received great deal of interest for technological application such as optoelectronic and biosensors. Aqueous dispersions of GO become an efficient template to induce the association of cationic dye namely Acridine Orange (AO). Interactions of AO with colloidal GO was governed by both electrostatic and π-π stacking cooperative interactions. The type of dye aggregations was found to depend on the concentration of GO in the mixed ensemble. Spectroscopic calculations revealed the formation of both H and J-type dimers, but H-type aggregations were predominant. Preparation of layer-by-layer (LbL) electrostatic self-assembled films of AO and GO onto poly (allylamine hydrochloride) (PAH) coated quartz substrate is also reported in this article. UV-Vis absorption, steady state and time resolve fluorescence and Raman spectroscopic techniques have been employed to explore the detail photophysical properties of pure AO, AO/GO mixed solution and AO/GO LbL films. Scanning electron microscopy was also used for visual evidence of the synthesized nanodimensional GO sheets. The fluorescence quenching of AO in the presence of GO in aqueous solution was due to the interfacial photoinduced electron transfer (PET) from photoexcited AO to GO i.e. GO acts as an efficient quenching agent for the fluorescence emission of AO. The quenching is found to be static in nature. Raman spectroscopic results also confirmed the interaction of AO with GO and the electron transfer. The formation of AO/GO complex via very fast excited state electron transfer mechanism may be proposed as to prepare GO-based fluorescence sensor for biomolecular detection without direct labeling the biomolecules by fluorescent probe.

Importance of Different Grades of Abdominal Obesity on Testosterone Level, Erectile Dysfunction, and Clinical Coincidence.

PubMed

Fillo, Juraj; Levcikova, Michaela; Ondrusova, Martina; Breza, Jan; Labas, Peter

2017-03-01

The aim of the current study was to investigate the influence of different grades of abdominal obesity (AO) on the prevalence of testosterone deficiency syndrome (TDS), erectile dysfunction (ED), and metabolic syndrome (MetS). In a cross-sectional descriptive study, a total of 216 males underwent a complete urological, internal, and hormonal evaluation. Males were divided according to waist circumference into five groups: less than 94 cm (Grade [G] 0), 94 to 101 cm (G1), 102 to 109 cm (G2), 110 to 119 cm (G3), and more than 120 cm (G4). Incidence of ED, TDS, and MetS was compared in these groups and in participants without AO. Some degree of ED was identified in 74.7% of males with AO. In G1, there were 61% of males with ED, in G2 68%, in G3 83%, and in G4 87%. A strong correlation between testosterone (TST) level and AO was identified. Ninety-eight out of 198 (49.5%) males with AO and 1/18 (5.5%) males without AO had TDS. There were significant differences between individual groups. In the group of males with AO G4 (more than 120 cm), 87.1% had TDS. MetS was diagnosed in 105/198 (53.0%) males with AO, but in G4, 83.9% of males with AO had MetS. Males older than 40 years of age with AO have a higher incidence of ED, TDS, and MetS. Dividing males into five groups according to waist circumference seems to be reasonable. With growing AO, there were significantly more males with ED, TDS, and MetS.

Agreement in Cone Density Derived from Gaze-Directed Single Images Versus Wide-Field Montage Using Adaptive Optics Flood Illumination Ophthalmoscopy

PubMed Central

Chew, Avenell L.; Sampson, Danuta M.; Kashani, Irwin; Chen, Fred K.

2017-01-01

Purpose We compared cone density measurements derived from the center of gaze-directed single images with reconstructed wide-field montages using the rtx1 adaptive optics (AO) retinal camera. Methods A total of 29 eyes from 29 healthy subjects were imaged with the rtx1 camera. Of 20 overlapping AO images acquired, 12 (at 3.2°, 5°, and 7°) were used for calculating gaze-directed cone densities. Wide-field AO montages were reconstructed and cone densities were measured at the corresponding 12 loci as determined by field projection relative to the foveal center aligned to the foveal dip on optical coherence tomography. Limits of agreement in cone density measurement between single AO images and wide-field AO montages were calculated. Results Cone density measurements failed in 1 or more gaze directions or retinal loci in up to 58% and 33% of the subjects using single AO images or wide-field AO montage, respectively. Although there were no significant overall differences between cone densities derived from single AO images and wide-field AO montages at any of the 12 gazes and locations (P = 0.01–0.65), the limits of agreement between the two methods ranged from as narrow as −2200 to +2600, to as wide as −4200 to +3800 cones/mm2. Conclusions Cone density measurement using the rtx1 AO camera is feasible using both methods. Local variation in image quality and altered visibility of cones after generating montages may contribute to the discrepancies. Translational Relevance Cone densities from single AO images are not interchangeable with wide-field montage derived–measurements. PMID:29285417

Echocardiographic predictors of survival in dogs with myxomatous mitral valve disease.

PubMed

Sargent, Julia; Muzzi, Ruthnea; Mukherjee, Rajat; Somarathne, Sharlene; Schranz, Katherine; Stephenson, Hannah; Connolly, David; Brodbelt, David; Fuentes, Virginia Luis

2015-03-01

To evaluate vena contracta and other echocardiographic measures of myxomatous mitral valve disease (MMVD) severity in a multivariable analysis of survival in dogs. 70 dogs diagnosed with MMVD from stored echocardiographic images that met study inclusion criteria. Left heart dimensions were measured as well as mitral regurgitant jet area/left atrial area (JAR), early mitral filling velocity (Evel), extent of mitral valve prolapse in right and left views (ProlR, ProlL), Prol indexed to aortic diameter (ProlR:Ao, ProlL:Ao), presence of a flail leaflet (FlailR, FlailL), and mitral regurgitation vena contracta diameter (VCR, VCL) indexed to aortic diameter (VCR:Ao, VCL:Ao). Follow-up from referring veterinarians was obtained by questionnaire or telephone to determine survival times. Inter- and intra-observer agreement was evaluated with Bland-Altman plots and weighted Kappa analysis. Survival was analyzed using Kaplan-Meier curves, logrank tests and Cox's proportional hazards. Logrank analysis showed VCL:Ao, VCR:Ao, FlailL, ProlR:Ao, ProlL:Ao, left ventricular internal dimension in diastole indexed to aortic diameter (LVIDD:Ao) >2.87, left atrium to aorta ratio (LA/Ao) >1.6, and Evel >1.4 m/s were predictors of cardiac mortality. In a multivariable analysis, the independent predictors of cardiac mortality were Evel >1.4 m/s [hazard ratio (HR) 5.0, 95% confidence interval (CI) 2.5-10.3], FlailL (HR 3.1, 95% CI 1.3-7.9), and ProlR:Ao (HR 2.8, 95% CI 1.3-6.3). Echocardiographic measures of mitral regurgitation severity and mitral valve pathology provide valuable prognostic information independent of chamber enlargement in dogs with MMVD. Copyright © 2014 Elsevier B.V. All rights reserved.

Estimation of pulmonary artery pressure in patients with primary pulmonary hypertension by quantitative analysis of magnetic resonance images.

PubMed

Murray, T I; Boxt, L M; Katz, J; Reagan, K; Barst, R J

1994-01-01

The use of magnetic resonance (MR) images for estimating mean pulmonary artery pressure (PAP) was tested by comparing main pulmonary artery (MPA) and middescending thoracic aorta (AO) caliber in 12 patients with primary pulmonary hypertension (PPH) with measurements made in eight other patients who were observed for diseases other than heart disease (controls). The ratio MPA/AO and the ratios of vessel caliber normalized to body surface area (MPAI and AOI, respectively) were computed. The PAP was obtained in all PPH patients and compared with caliber measurements. The PPH MPA (3.6 +/- 0.8 cm) was significantly larger than the control MPA (2.9 +/- 0.3 cm, p = 0.02); the PPH MPAI (2.8 +/- 0.7 cm/M2) was significantly greater than the control MPA (1.7 +/- 0.2 cm/M2, p < 0.0001). Control AO (2.2 +/- 0.3 cm) was significantly greater than PPH AO (1.6 +/- 0.4 cm, p < 0.0001); there was no significant difference between control AOI (1.3 +/- 0.2 cm/M2) and PPH AOI (1.2 +/- 0.2 cm/M2, p = 0.25). The PPH MPA/AO (2.3 +/- 0.6) was significantly greater than the control MPA/AO (1.3 +/- 0.1, p < 0.0001); overlap between MPA in the two groups was eliminated by indexing values to AO caliber (MPA/AO). Among PPH patients there was strong correlation between PAP and MPA/AO (PAP = 24 x MPA/AO + 3.7, r = 0.7, p < 0.01). Increased MPA/AO denotes the presence of pulmonary hypertension and may be used to estimate PAP.

Impact of ao-dake-humi, Japanese traditional bamboo foot stimulator, on lower urinary tract symptoms, constipation and hypersensitivity to cold: a single-arm prospective pilot study.

PubMed

Minagawa, Tomonori; Saitou, Tetsuichi; Suzuki, Toshiro; Domen, Takahisa; Yokoyama, Hitoshi; Ishikawa, Masakuni; Hirakata, Shiro; Nagai, Takashi; Nakazawa, Masaki; Ogawa, Teruyuki; Ishizuka, Osamu

2016-12-09

Ao-dake-humi is a traditional Japanese bamboo foot stimulator consisting of a half-pipe-shaped step made of bamboo used to stimulate the foot by stepping on it, and is commonly used to promote general health among the elderly in Japan. However, its efficacy has not been reported in the scientific literature. This study was performed to investigate the role of ao-dake-humi focusing on lower urinary tract symptoms (LUTS), constipation, and hypersensitivity to cold (HC). Participants with LUTS, constipation, or HC were enrolled in this study. Ao-dake-humi was used twice a day for 28 days. Before and 28 days after starting ao-dake-humi use, international prostate symptom score (IPSS), quality-of-life (QoL) score, and overactive bladder symptom score (OABSS) were measured to evaluate the efficacy of ao-dake-humi on LUTS. To evaluate the objective efficacy of ao-dake-humi on LUTS, a frequency-volume chart (FVC) was plotted in LUTS patients for 3 days. A visual analogue scale (VAS) was used to evaluate the efficacy of ao-dake-humi on constipation (VAS-constipation) and HC (VAS-HC) in the participants with constipation or HC. A total of 24 participants were enrolled in this study. Twenty-one participants had LUTS, 11 had constipation, and 17 participants had HC. IPSS, especially storage-subscore, QoL score and OABSS, decreased significantly after use of ao-dake-humi. The use of ao-dake-humi increased maximal bladder capacity, resulting in a significant decrease in urinary frequency as determined from the FVC. In accordance with the results of VAS-constipation and VAS-HC, both constipation and HC were significantly relieved after ao-dake-humi use. The results of this prospective pilot study indicated that ao-dake-humi is safe and has therapeutic efficacy in cases of LUTS, constipation and HC. The possibility of using ao-dake-humi as physical neuromodulation therapy was shown in the management of LUTS, constipation and HC. UMIN000019333 (UMIN-CTR, Registered October-15-2015) retrospectively registered.

The Variable Internal Structure of the Mycoplasma penetrans Attachment Organelle Revealed by Biochemical and Microscopic Analyses: Implications for Attachment Organelle Mechanism and Evolution.

PubMed

Distelhorst, Steven L; Jurkovic, Dominika A; Shi, Jian; Jensen, Grant J; Balish, Mitchell F

2017-06-15

Although mycoplasmas have small genomes, many of them, including the HIV-associated opportunist Mycoplasma penetrans , construct a polar attachment organelle (AO) that is used for both adherence to host cells and gliding motility. However, the irregular phylogenetic distribution of similar structures within the mycoplasmas, as well as compositional and ultrastructural differences among these AOs, suggests that AOs have arisen several times through convergent evolution. We investigated the ultrastructure and protein composition of the cytoskeleton-like material of the M. penetrans AO with several forms of microscopy and biochemical analysis, to determine whether the M. penetrans AO was constructed at the molecular level on principles similar to those of other mycoplasmas, such as Mycoplasma pneumoniae and Mycoplasma mobile We found that the M. penetrans AO interior was generally dissimilar from that of other mycoplasmas, in that it exhibited considerable heterogeneity in size and shape, suggesting a gel-like nature. In contrast, several of the 12 potential protein components identified by mass spectrometry of M. penetrans detergent-insoluble proteins shared certain distinctive biochemical characteristics with M. pneumoniae AO proteins, although not with M. mobile proteins. We conclude that convergence between M. penetrans and M. pneumoniae AOs extends to the molecular level, leading to the possibility that the less organized material in both M. pneumoniae and M. penetrans is the substance principally responsible for the organization and function of the AO. IMPORTANCE Mycoplasma penetrans is a bacterium that infects HIV-positive patients and may contribute to the progression of AIDS. It attaches to host cells through a structure called an AO, but it is not clear how it builds this structure. Our research is significant not only because it identifies the novel protein components that make up the material within the AO that give it its structure but also because we find that the M. penetrans AO is organized unlike AOs from other mycoplasmas, suggesting that similar structures have evolved multiple times. From this work, we derive some basic principles by which mycoplasmas, and potentially all organisms, build structures at the subcellular level. Copyright © 2017 American Society for Microbiology.

AO 0235+164 and Surrounding Field: Surprising HST Results

NASA Technical Reports Server (NTRS)

Burbidge, E. M.; Beaver, E. A.; Cohen, Ross D.; Junkkarinen, V. T.; Lyons, R. W.

1996-01-01

Results obtained with the Hubble Space Telescope on the highly variable radio, x-ray, and gamma-ray emitting QSO (or BL Lac object) AO 0235 + 164 are presented and analyzed. WFPC2 images were obtained in 1994 June, when AO 0235 + 164 was bright (m approx. 17), and the results are described in Sec. 3. After subtraction of the PSF of the QSO, hereafter called AO following the nomenclature of Yanny et al. (1989), the companion object named A, 2 sec south of AO, is discovered not to be an elliptical galaxy as hypothesized earlier, but to be an AGN object, with a central UV-bright point-source nucleus and faint surrounding nebulosity extending to AO. The second companion object 1.3 sec east of AO discovered by Yanny et al. (1989) and named object Al, appears more like a normal spiral galaxy. We have measured the positions, luminosities, and colors of some 30 faint objects in the field around AO 0235 + 16; most are extended and may be star-forming galaxies in a loose group or cluster. Our most surprising result of the HST observations comes from FOS spectra obtained in 1995 July, discussed in Sec. 4. Because of a positioning error of the telescope and AO's faintness at that time (m approx. 20), object A was observed instead of the intended target AO. Serendipitously, we discovered A to have broad deep BALQSO-type absorptions of C IV, Si IV, N V shortward of broad emissions. A is thus ejecting high velocity, highly ionized gas into the surrounding IGM. We discuss in Sec. 5 the relationship of the objects in the central 10 sec X 1O sec region around AO, where redshifts z(sub e) = 0.94, z(sub a) = 0.524, 0.851 in AO, (sub e) = 0.524 and Z(sub BAL)=0.511 in A, are found. We hypothesize that some of the 30 faint objects in the 77 sec. x 77 sec. field may be part of a large star-forming region at z approx. 0.5, as suggested for a few objects by Yanny et al. (1989). The proximity of two highly active extragalactic objects, AO 0235+164 and its AGN companion A, is remarkable and one of the authors (EMB) suggests it may require consideration of a non-cosmological component of redshift in AO 0235+164.

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)

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

Brandbyge, Mads, E-mail: mads.brandbyge@nanotech.dtu.dk

2014-05-07

In a recent paper Reuter and Harrison [J. Chem. Phys. 139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent of whether or not the chosen basis set is nonorthogonal, andmore » that the current for a given basis set is consistent with divisions in real space. The ambiguity known from charge population analysis for nonorthogonal bases does not carry over to calculations of charge flux.« less

High resolution observations using adaptive optics: Achievements and future needs

NASA Astrophysics Data System (ADS)

Sankarasubramanian, K.; Rimmele, T.

2008-06-01

Over the last few years, several interesting observations were obtained with the help of solar Adaptive Optics (AO). In this paper, few observations made using the solar AO are enlightened and briefly discussed. A list of disadvantages with the current AO system are presented. With telescopes larger than 1.5 m expected during the next decade, there is a need to develop the existing AO technologies for large aperture telescopes. Some aspects of this development are highlighted. Finally, the recent AO developments in India are also presented.

Apraxia of speech: an overview.

PubMed

Ogar, Jennifer; Slama, Hilary; Dronkers, Nina; Amici, Serena; Gorno-Tempini, Maria Luisa

2005-12-01

Apraxia of speech (AOS) is a motor speech disorder that can occur in the absence of aphasia or dysarthria. AOS has been the subject of some controversy since the disorder was first named and described by Darley and his Mayo Clinic colleagues in the 1960s. A recent revival of interest in AOS is due in part to the fact that it is often the first symptom of neurodegenerative diseases, such as primary progressive aphasia and corticobasal degeneration. This article will provide a brief review of terminology associated with AOS, its clinical hallmarks and neuroanatomical correlates. Current models of motor programming will also be addressed as they relate to AOS and finally, typical treatment strategies used in rehabilitating the articulation and prosody deficits associated with AOS will be summarized.

Design of active orthoses for a robotic gait rehabilitation system

NASA Astrophysics Data System (ADS)

Villa-Parra, A. C.; Broche, L.; Delisle-Rodríguez, D.; Sagaró, R.; Bastos, T.; Frizera-Neto, A.

2015-09-01

An active orthosis (AO) is a robotic device that assists both human gait and rehabilitation therapy. This work proposes portable AOs, one for the knee joint and another for the ankle joint. Both AOs will be used to complete a robotic system that improves gait rehabilitation. The requirements for actuator selection, the biomechanical considerations during the AO design, the finite element method, and a control approach based on electroencephalographic and surface electromyographic signals are reviewed. This work contributes to the design of AOs for users with foot drop and knee flexion impairment. However, the potential of the proposed AOs to be part of a robotic gait rehabilitation system that improves the quality of life of stroke survivors requires further investigation.

Some considerations about Gaussian basis sets for electric property calculations

NASA Astrophysics Data System (ADS)

Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

A Simplified Approach to the Basis Functions of Symmetry Operations and Terms of Metal Complexes in an Octahedral Field with d[superscript 1] to d[superscript 9] Configurations

ERIC Educational Resources Information Center

Lee, Liangshiu

2010-01-01

The basis sets for symmetry operations of d[superscript 1] to d[superscript 9] complexes in an octahedral field and the resulting terms are derived for the ground states and spin-allowed excited states. The basis sets are of fundamental importance in group theory. This work addresses such a fundamental issue, and the results are pedagogically…

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

Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCEmore » allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.« less

High-contrast imaging in the cloud with klipReduce and Findr

NASA Astrophysics Data System (ADS)

Haug-Baltzell, Asher; Males, Jared R.; Morzinski, Katie M.; Wu, Ya-Lin; Merchant, Nirav; Lyons, Eric; Close, Laird M.

2016-08-01

Astronomical data sets are growing ever larger, and the area of high contrast imaging of exoplanets is no exception. With the advent of fast, low-noise detectors operating at 10 to 1000 Hz, huge numbers of images can be taken during a single hours-long observation. High frame rates offer several advantages, such as improved registration, frame selection, and improved speckle calibration. However, advanced image processing algorithms are computationally challenging to apply. Here we describe a parallelized, cloud-based data reduction system developed for the Magellan Adaptive Optics VisAO camera, which is capable of rapidly exploring tens of thousands of parameter sets affecting the Karhunen-Loève image processing (KLIP) algorithm to produce high-quality direct images of exoplanets. We demonstrate these capabilities with a visible wavelength high contrast data set of a hydrogen-accreting brown dwarf companion.

Multimodal confocal mosaics enable high sensitivity and specificity in screening of in situ squamous cell carcinoma

NASA Astrophysics Data System (ADS)

Grados Luyando, Maria del Carmen; Bar, Anna; Snavely, Nicholas; Jacques, Steven; Gareau, Daniel S.

2014-02-01

Screening cancer in excision margins with confocal microscopy may potentially save time and cost over the gold standard histopathology (H and E). However, diagnostic accuracy requires sufficient contrast and resolution to reveal pathological traits in a growing set of tumor types. Reflectance mode images structural details due to microscopic refractive index variation. Nuclear contrast with acridine orange fluorescence provides enhanced diagnostic value, but fails for in situ squamous cell carcinoma (SCC), where the cytoplasm is important to visualize. Combination of three modes [eosin (Eo) fluorescence, reflectance (R) and acridine orange (AO) fluorescence] enable imaging of cytoplasm, collagen and nuclei respectively. Toward rapid intra-operative pathological margin assessment to guide staged cancer excisions, multimodal confocal mosaics can image wide surgical margins (~1cm) with sub-cellular resolution and mimic the appearance of conventional H and E. Absorption contrast is achieved by alternating the excitation wavelength: 488nm (AO fluorescence) and 532nm (Eo fluorescence). Superposition and false-coloring of these modes mimics H and E, enabling detection of the carcinoma in situ in the epidermal layer The sum mosaic Eo+R is false-colored pink to mimic eosins' appearance in H and E, while the AO mosaic is false-colored purple to mimic hematoxylins' appearance in H and E. In this study, mosaics of 10 Mohs surgical excisions containing SCC in situ and 5 containing only normal tissue were subdivided for digital presentation equivalent to 4X histology. Of the total 16 SCC in situ multimodal mosaics and 16 normal cases presented, two reviewers made 1 and 2 (respectively) type-2 errors (false positives) but otherwise scored perfectly when using the confocal images to screen for the presence of SCC in situ as compared to the gold standard histopathology. Limitations to precisely mimic H and E included occasional elastin staining by AO. These results suggest that confocal mosaics may effectively guide staged SCC excisions in skin and other tissues.

Effect of baroreceptor denervation on the autonomic control of arterial pressure in conscious mice.

PubMed

Rodrigues, Fernanda Luciano; de Oliveira, Mauro; Salgado, Helio Cesar; Fazan, Rubens

2011-09-01

This study evaluated the role of arterial baroreceptors in arterial pressure (AP) and pulse interval (PI) regulation in conscious C57BL mice. Male animals, implanted with catheters in a femoral artery and a jugular vein, were submitted to sino-aortic (SAD), aortic (Ao-X) or carotid sinus denervation (Ca-X), 5 days prior to the experiments. After basal recording of AP, the lack of reflex bradycardia elicited by administration of phenylephrine was used to confirm the efficacy of SAD, and cardiac autonomic blockade with methylatropine and propranolol was performed. The AP and PI variability were calculated in the time and frequency domains (spectral analysis/fast Fourier transform) with the spectra quantified in low- (LF; 0.25-1 Hz) and high-frequency bands (HF; 1-5 Hz). Basal AP and AP variability were higher after SAD, Ao-X or Ca-X than in intact mice. Pulse interval was similar among the groups, whereas PI variability was lower after SAD. Atropine elicited a slight tachycardia in control mice but did not change PI after total or partial denervation. The bradycardia caused by propranolol was higher after SAD, Ao-X or Ca-X compared with intact mice. The increase in the variability of AP was accompanied by a marked increase in the LF and HF power of the AP spectra after baroreceptor denervation. The LF and HF power of the PI were reduced by SAD and by Ao-X or Ca-X. Therefore, both sino-aortic and partial baroreceptor denervation in mice elicits hypertension and a remarkable increase in AP variability and cardiac sympathetic tonus. Spectral analysis showed an important contribution of the baroreflex in the power of LF oscillations of the PI spectra. Both sets of baroreceptors seem to be equally important in the autonomic regulation of the cardiovascular system in mice.

Agent Orange exposure and risk of death in Korean Vietnam veterans: Korean Veterans Health Study.

PubMed

Yi, Sang-Wook; Ryu, So-Yeon; Ohrr, Heechoul; Hong, Jae-Seok

2014-12-01

Agent Orange (AO) was a mixture of phenoxy herbicides, containing several dioxin impurities including 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD). Various military herbicides, including AO, were sprayed by the US military and allied forces for military purposes during the Vietnam War. This study was performed to identify the associations between the AO exposure and mortality in Korean Vietnam veterans. From 1 January 1992 to 31 December 2005, 180 639 Korean Vietnam veterans were followed up for vital status and cause of death. The AO exposure index was based on the proximity of the veteran's unit to AO-sprayed areas, using a geographical information system-based model. The adjusted hazard ratios and 95% confidence intervals were calculated by Cox's proportional hazard model. The mortality from all causes of death was elevated with AO exposure. The deaths due to all sites of cancers combined and some specific cancers, including cancers of the stomach, small intestine, liver, larynx, lung, bladder and thyroid gland, as well as chronic myeloid leukaemia, were positively associated with AO exposure. The deaths from angina pectoris, chronic obstructive pulmonary disease and liver disease including liver cirrhosis were also increased with an increasing AO exposure. Overall, this study suggests that AO/TCDD exposure may account for mortality from various diseases even several decades after exposure. Further research is needed to better understand the long-term effects of AO/TCDD exposure on human health. © The Author 2014; all rights reserved. Published by Oxford University Press on behalf of the International Epidemiological Association.

Dermal carotenoid level and kinetics after topical and systemic administration of antioxidants: enrichment strategies in a controlled in vivo study.

PubMed

Darvin, Maxim E; Fluhr, Joachim W; Schanzer, Sabine; Richter, Heike; Patzelt, Alexa; Meinke, Martina C; Zastrow, Leonhard; Golz, Karin; Doucet, Olivier; Sterry, Wolfram; Lademann, Juergen

2011-10-01

High doses of sun-emitted UV-radiation induce reactive oxygen species (ROS) as major pro-oxidants thus inducing premature skin aging. The best prevention of the destructive action of free radicals in human skin is textile coverings, topical sunscreens and the development of a high antioxidative protective network. The effects of topical, systemic and combined application of antioxidants (AO) were investigated on human skin in vivo. Topical application of creams and systemic incorporation of tablets both containing AO was investigated in vivo by resonance Raman spectroscopy. Topical, systemic and combined AO-treatments induced a statistically significant increase of AO levels in human skin while placebo did not show any changes. The highest accumulation was induced by the combination of topical and systemic AO. Carotenoid-tablets combined with placebo-cream induced less carotenoid accumulation than carotenoid-tablets alone. Carotenoid levelling after the end of treatment lasted for around 2 weeks following the topical application of AOs, and up to 5 weeks after systemic administration, depending on the BMI of volunteers. Topically applied AO are stored in the SC for a short time only due to the rapid AO-depletion by desquamation, textile contact, washing and environmental stress. In contrast to topical application, the systemically applied carotenoids are stored in the body fat tissue and slowly released onto the skin surface with sweat and sebum. The combined topical and systemic application of AO represents an optimal form of protection of the AO-network. Copyright © 2011 Japanese Society for Investigative Dermatology. Published by Elsevier Ireland Ltd. All rights reserved.

Preparation and characterization of highly water-soluble magnetic Fe3O4 nanoparticles via surface double-layered self-assembly method of sodium alpha-olefin sulfonate

NASA Astrophysics Data System (ADS)

Li, Honghong; Qin, Li; Feng, Ying; Hu, Lihua; Zhou, Chunhua

2015-06-01

A kind of double-layered self-assembly sodium alpha-olefin sulfonate (AOS) capped Fe3O4 magnetic nanoparticles (Fe3O4-AOS-MN) with highly water-solubility was prepared by a wet co-precipitation method with a pH of 4.8. The resulting Fe3O4-AOS-MN could be dispersed into water to form stable magnetic fluid without other treatments. The result of X-ray diffraction (XRD) indicated that the Fe3O4-AOS-MN maintained original crystalline structure and exhibited a diameter of about 7.5 nm. The iron oxide phase of nanoparticles determined by Raman spectroscopy is Fe3O4. Transmission electron microscopy (TEM) analysis confirmed that the Fe3O4-AOS-MN with spherical morphology were uniformly dispersed in water. FT-IR spectroscopy (FT-IR) and thermo-gravimetric analysis (TGA) verified the successful preparation of Fe3O4-AOS-MN capped with double-layered self-assembled AOS. The corresponding capacities of monolayer chemical absorption and the second-layer self-assembly absorption were respectively 4.07 and 14.71 wt% of Fe3O4-MN, which were much lower than those of other surfactants. Vibrating sample magnetometer (VSM) test result showed Fe3O4-AOS-MN possessed superparamagnetic behavior with the saturation magnetization value of about 44.45 emu/g. The blocking temperature TB of Fe3O4-AOS-MN capped with double-layered AOS is 170 K.

Adaptive optics program update at TMT

NASA Astrophysics Data System (ADS)

Boyer, C.; Ellerbroek, B.

2016-07-01

The TMT first light AO facility consists of the Narrow Field Infra-Red AO System (NFIRAOS), the associated Laser Guide Star Facility (LGSF) and the AO Executive Software (AOESW). Design, fabrication and prototyping activities of the TMT first light AO systems and their components have significantly ramped up in Canada, China, France, and in the US. NFIRAOS is an order 60 x 60 laser guide star (LGS) multi-conjugate AO (MCAO) system, which provides uniform, diffraction-limited performance in the J, H, and K bands over 34 x 34 arc sec fields with 50 per cent sky coverage at the galactic pole, as required to support the TMT science cases. NFIRAOS includes two deformable mirrors, six laser guide star wavefront sensors, one high order Pyramid WFS for natural guide star AO, and up to three low-order, IR, natural guide star on-instrument wavefront sensors (OIWFS) and four on-detector guide windows (ODGW) within each client instrument. The first light LGSF system includes six sodium lasers to generate the NFIRAOS laser guide stars. In this paper, we will provide an update on the progress in designing, prototyping, fabricating and modeling the TMT first light AO systems and their AO components over the last two years. TMT is continuing with detailed AO modeling to support the design and development of the first light AO systems and components. Major modeling topics studied during the last two years include further studies in the area of pyramid wavefront sensing, high precision astrometry, PSF reconstruction for LGS MCAO, LGSF wavefront error budget and sophisticated low order mode temporal filtering.

PSF reconstruction validated using on-sky CANARY data in MOAO mode

NASA Astrophysics Data System (ADS)

Martin, O. A.; Correia, C. M.; Gendron, E.; Rousset, G.; Gratadour, D.; Vidal, F.; Morris, T. J.; Basden, A. G.; Myers, R. M.; Neichel, B.; Fusco, T.

2016-07-01

CANARY is an open-loop tomographic adaptive optics (AO) demonstrator that was designed for use at the 4.2m William Herschel Telescope (WHT) in La Palma. Gearing up to extensive statistical studies of high redshifted galaxies surveyed with Multi-Object Spectrographs (MOS), the demonstrator CANARY has been designed to tackle technical challenges related to open-loop Adaptive-Optics (AO) control with mixed Natural Guide Star (NGS) and Laser Guide Star (LGS) tomography. We have developed a Point Spread Function (PSF)-Reconstruction algorithm dedicated to MOAO systems using system telemetry to estimate the PSF potentially anywhere in the observed field, a prerequisite to deconvolve AO-corrected science observations in Integral Field Spectroscopy (IFS). Additionally the ability to accurately reconstruct the PSF is the materialization of the broad and fine-detailed understanding of the residual error contributors, both atmospheric and opto-mechanical. In this paper we compare the classical PSF-r approach from Véran (1) that we take as reference on-axis using the truth-sensor telemetry to one tailored to atmospheric tomography by handling the off-axis data only. We've post-processed over 450 on-sky CANARY data sets with which we observe 92% and 88% of correlation on respectively the reconstructed Strehl Ratio (SR)/Full Width at Half Maximum (FWHM) compared to the sky values. The reference method achieves 95% and 92.5% exploiting directly the measurements of the residual phase from the Canary Truth Sensor (TS).

Discovery Channel Telescope active optics system early integration and test

NASA Astrophysics Data System (ADS)

Venetiou, Alexander J.; Bida, Thomas A.

2012-09-01

The Discovery Channel Telescope (DCT) is a 4.3-meter telescope with a thin meniscus primary mirror (M1) and a honeycomb secondary mirror (M2). The optical design is an f/6.1 Ritchey-Chrétien (RC) with an unvignetted 0.5° Field of View (FoV) at the Cassegrain focus. We describe the design, implementation and performance of the DCT active optics system (AOS). The DCT AOS maintains collimation and controls the figure of the mirror to provide seeing-limited images across the focal plane. To minimize observing overhead, rapid settling times are achieved using a combination of feed-forward and low-bandwidth feedback control using a wavefront sensing system. In 2011, we mounted a Shack-Hartmann wavefront sensor at the prime focus of M1, the Prime Focus Test Assembly (PFTA), to test the AOS with the wavefront sensor, and the feedback loop. The incoming wavefront is decomposed using Zernike polynomials, and the mirror figure is corrected with a set of bending modes. Components of the system that we tested and tuned included the Zernike to Bending Mode transformations. We also started open-loop feed-forward coefficients determination. In early 2012, the PFTA was replaced by M2, and the wavefront sensor moved to its normal location on the Cassegrain instrument assembly. We present early open loop wavefront test results with the full optical system and instrument cube, along with refinements to the overall control loop operating at RC Cassegrain focus.

The Influence of Abdominal and Ectopic Fat Accumulation on Carotid Intima-Media Thickness: A Chongqing Study.

PubMed

Yi, Xu; Liu, Yu-Hui; Zhou, Xin-Fu; Wang, Yan-Jiang; Deng, Juan; Liu, Juan; He, Hong-Bo; Xu, Zhi-Qiang

2018-04-16

To investigate the effects of abdominal obesity (AO) and nonalcoholic fatty liver disease (NAFLD) with or without AO on carotid arteries by determining carotid intima-media thickness (CIMT). A total of 2745 Chinese Han adults (aged between 40 and 50 years old) were recruited and divided into 4 groups: (1) NW-no NAFL group: the normal body weight without NAFLD (n = 1888); (2) AO-no NAFL group: AO without NAFLD (n = 259); (3) NW-with NAFL group: NAFLD without AO (n = 93); and (4) AO-with NAFL group: AO with NAFLD (n = 505). The CIMT rate of each group was compared among 4 groups and the regression analysis was further used to correct confounders. We found that the NW-with NAFL group had a significantly higher CIMT rate than the AO-no NAFL group ([.87 ± .31] versus [.72 ± .29] P < .01) and the AO-with NAFL group ([.87 ± .31] versus [.79 ± .26], P < .01). The ectopic liver fat accumulation may increase the risk of atherosclerosis. Therefore, screening NAFLD in the population with normal weight may be beneficial for the prevention of atherosclerosis at an early stage. Copyright © 2018 National Stroke Association. Published by Elsevier Inc. All rights reserved.

Effect of accessory ostia on maxillary sinus ventilation: a computational fluid dynamics (CFD) study.

PubMed

Zhu, Jian Hua; Lee, Heow Pueh; Lim, Kian Meng; Gordon, Bruce R; Wang, De Yun

2012-08-15

We evaluated, by CFD simulation, effects of accessory ostium (AO) on maxillary sinus ventilation. A three-dimensional nasal model was constructed from an adult CT scan with two left maxillary AOs (sinus I) and one right AO (sinus II), then compared to an identical control model with all AOs sealed (sinuses III and IV). Transient simulations of quiet inspiration and expiration at 15 L/min, and nasal blow at 48 L/min, were calculated for both models using low-Reynolds-number turbulent analysis. At low flows, ventilation rates in sinuses with AOs (I ≈ 0.46 L/min, II ≈ 0.54 L/min), were both more than a magnitude higher than sinuses without AOs (II I ≈ 0.019 L/min, IV ≈ 0.020 L/min). Absence of AO almost completely prevented sinus ventilation. Increased ventilation of sinuses with AOs is complex. Under high flow conditions mimicking nose blowing, in sinuses II, III, and IV, the sinus flow rate increased. In contrast, the airflow direction through sinus I reversed between inspiration and expiration, while it remained almost constant throughout the respiration cycle in sinus II. CFD simulation demonstrated that AOs markedly increase maxillary sinus airflow rates and alter sinus air circulation patterns. Whether these airflow changes impact maxillary sinus physiology or pathophysiology is unknown. Copyright © 2012 Elsevier B.V. All rights reserved.

Proton conductivity in ampullae of Lorenzini jelly

PubMed Central

Josberger, Erik E.; Hassanzadeh, Pegah; Deng, Yingxin; Sohn, Joel; Rego, Michael J.; Amemiya, Chris T.; Rolandi, Marco

2016-01-01

In 1678, Stefano Lorenzini first described a network of organs of unknown function in the torpedo ray—the ampullae of Lorenzini (AoL). An individual ampulla consists of a pore on the skin that is open to the environment, a canal containing a jelly and leading to an alveolus with a series of electrosensing cells. The role of the AoL remained a mystery for almost 300 years until research demonstrated that skates, sharks, and rays detect very weak electric fields produced by a potential prey. The AoL jelly likely contributes to this electrosensing function, yet the exact details of this contribution remain unclear. We measure the proton conductivity of the AoL jelly extracted from skates and sharks. The room-temperature proton conductivity of the AoL jelly is very high at 2 ± 1 mS/cm. This conductivity is only 40-fold lower than the current state-of-the-art proton-conducting polymer Nafion, and it is the highest reported for a biological material so far. We suggest that keratan sulfate, identified previously in the AoL jelly and confirmed here, may contribute to the high proton conductivity of the AoL jelly with its sulfate groups—acid groups and proton donors. We hope that the observed high proton conductivity of the AoL jelly may contribute to future studies of the AoL function. PMID:27386543

Expression of Allene Oxide Synthase Determines Defense Gene Activation in Tomato1

PubMed Central

Sivasankar, Sobhana; Sheldrick, Bay; Rothstein, Steven J.

2000-01-01

Allene oxide synthase (AOS; hydroperoxide dehydratase; EC 4.2.1.92) catalyzes the first step in the biosynthesis of jasmonic acid from lipoxygenase-derived hydroperoxides of free fatty acids. Using the AOS cDNA from tomato (Lycopersicon esculentum), in which the role of jasmonic acid in wound-induced defense gene activation has been best described, we examined the kinetics of AOS induction in response to wounding and elicitors, in parallel with that of the wound-inducible PIN II (proteinase inhibitor II) gene. AOS was induced in leaves by wounding, systemin, 12-oxophytodienoic acid, and methyl jasmonate. The levels of AOS mRNA started declining by 4 h after induction, whereas the levels of PIN II mRNA continued to increase up to 20 h after induction. Salicylic acid inhibited AOS and PIN II expression, and the addition of 12-oxophytodienoic acid or methyl jasmonate did not prevent the inhibition of PIN II expression in the presence of salicylic acid. Ethylene induced the expression of AOS, but the presence of ethylene alone did not produce an optimal induction of PIN II. The addition of silver thiosulfate, an ethylene action inhibitor, prevented the wound-induced expression of both AOS and PIN II. Products of hydroperoxide lyase affected neither AOS nor PIN II, but induced expression of prosystemin. Based on these results, we propose an updated model for defense gene activation in tomato. PMID:10759530

Adaptive optics ophthalmoscopy.

PubMed

Roorda, Austin; Duncan, Jacque L

2015-11-01

This review starts with a brief history and description of adaptive optics (AO) technology, followed by a showcase of the latest capabilities of AO systems for imaging the human retina and an extensive review of the literature on where AO is being used clinically. The review concludes with a discussion on future directions and guidance on usage and interpretation of images from AO systems for the eye.

Revisiting Age-of-Acquisition Effects in Spanish Visual Word Recognition: The Role of Item Imageability

ERIC Educational Resources Information Center

Wilson, Maximiliano A.; Cuetos, Fernando; Davies, Rob; Burani, Cristina

2013-01-01

Word age-of-acquisition (AoA) affects reading. The mapping hypothesis predicts AoA effects when input--output mappings are arbitrary. In Spanish, the orthography-to-phonology mappings required for word naming are consistent; therefore, no AoA effects are expected. Nevertheless, AoA effects have been found, motivating the present investigation of…

Retinal imaging using adaptive optics technology☆

PubMed Central

Kozak, Igor

2014-01-01

Adaptive optics (AO) is a technology used to improve the performance of optical systems by reducing the effect of wave front distortions. Retinal imaging using AO aims to compensate for higher order aberrations originating from the cornea and the lens by using deformable mirror. The main application of AO retinal imaging has been to assess photoreceptor cell density, spacing, and mosaic regularity in normal and diseased eyes. Apart from photoreceptors, the retinal pigment epithelium, retinal nerve fiber layer, retinal vessel wall and lamina cribrosa can also be visualized with AO technology. Recent interest in AO technology in eye research has resulted in growing number of reports and publications utilizing this technology in both animals and humans. With the availability of first commercially available instruments we are making transformation of AO technology from a research tool to diagnostic instrument. The current challenges include imaging eyes with less than perfect optical media, formation of normative databases for acquired images such as cone mosaics, and the cost of the technology. The opportunities for AO will include more detailed diagnosis with description of some new findings in retinal diseases and glaucoma as well as expansion of AO into clinical trials which has already started. PMID:24843304

Scythe regulates apoptosis through modulating ubiquitin-mediated proteolysis of the Xenopus elongation factor XEF1AO

PubMed Central

Minami, Ryosuke; Shimada, Masumi; Yokosawa, Hideyoshi; Kawahara, Hiroyuki

2007-01-01

Scythe was originally identified as a novel Reaper-binding anti-apoptotic protein, although the mechanisms of its functions remain largely obscure. Our previous analysis revealed that Scythe can bind to a proteasomal subunit via N-terminal domains and that the domains are required for appropriate development of Xenopus embryos. In the present study, we show evidence that the N-terminus of Scythe interacts with XEF1AO, a maternal form of Xenopus laevis EF1A that was suggested to be a potential inducer of apoptosis in vertebrates, and that the binding enhances the poly-ubiquitin modification and subsequent degradation of XEF1AO. Scythe is required for degradation of XEF1AO, since immunodepletion of Scythe from embryonic extracts stabilized XEF1AO significantly. Furthermore, we show that apoptosis induced by accumulation of XEF1AO can be suppressed by co-expression of the full-length form of Scythe. These observations indicate that the proteolytic regulation of XEF1AO, mediated through Scythe, is essential to prevent inappropriate accumulation of XEF1AO and resulting apoptotic events during the course of Xenopus development. PMID:17428197

Undercutting Studies of Protected Kapton. H Exposed to In-Space and Ground-Based Atomic Oxygen

NASA Technical Reports Server (NTRS)

Snyder, Aaron; Banks, Bruce A.; Waters, Deborah L.

2006-01-01

This study is part of a Materials International Space Station Experiment (MISSE) sequence to characterize the performance of prospective spacecraft materials when subjected to the synergistic effects of the space environment. Atomic oxygen (AO) is the most prevalent species in low earth orbit (LEO). In this environment AO is mainly responsible for the erosion of hydrocarbons and halocarbon polymers. The AO erosion rates of Kapton (DuPont) H are known and well documented. Hence, it is customary to compare the AO erosion yields of candidate materials to the commonly accepted standard of this polyimide. The purpose of this study was to provide characterization of AO degradation of SiO(x) protected Kapton H film, which was subject during MISSE 2 to undercutting erosion beneath microscopic defects in the protective film, and compare the degradation resulting from hyperthermal ram (approx.4.5 eV) LEO AO to the degradation resulting from exposure to thermal ground-based (approx.0.04 eV) AO.

Psycholinguistic and motor theories of apraxia of speech.

PubMed

Ziegler, Wolfram

2002-11-01

This article sketches the relationships between modern conceptions of apraxia of speech (AOS) and current models of neuromotor and neurolinguistic disorders. The first section is devoted to neurophysiological perspectives of AOS, and its relation to dysarthrias and to limb apraxia is discussed. The second section introduces the logogen model and considers AOS in relation to supramodal aspects of aphasia. In the third section, AOS with the background of psycholinguistic models of spoken language production, including the Levelt model and connectionist models, is discussed. In the fourth section, the view of AOS as a disorder of speech motor programming is discussed against the background of theories from experimental psychology. The final section considers two models of speech motor control and their relation to AOS. The article discusses the strengths and weaknesses of these approaches.

Simpler Adaptive Optics using a Single Device for Processing and Control

NASA Astrophysics Data System (ADS)

Zovaro, A.; Bennet, F.; Rye, D.; D'Orgeville, C.; Rigaut, F.; Price, I.; Ritchie, I.; Smith, C.

The management of low Earth orbit is becoming more urgent as satellite and debris densities climb, in order to avoid a Kessler syndrome. A key part of this management is to precisely measure the orbit of both active satellites and debris. The Research School of Astronomy and Astrophysics at the Australian National University have been developing an adaptive optics (AO) system to image and range orbiting objects. The AO system provides atmospheric correction for imaging and laser ranging, allowing for the detection of smaller angular targets and drastically increasing the number of detectable objects. AO systems are by nature very complex and high cost systems, often costing millions of dollars and taking years to design. It is not unusual for AO systems to comprise multiple servers, digital signal processors (DSP) and field programmable gate arrays (FPGA), with dedicated tasks such as wavefront sensor data processing or wavefront reconstruction. While this multi-platform approach has been necessary in AO systems to date due to computation and latency requirements, this may no longer be the case for those with less demanding processing needs. In recent years, large strides have been made in FPGA and microcontroller technology, with todays devices having clock speeds in excess of 200 MHz whilst using a < 5 V power supply. AO systems using a single such device for all data processing and control may present a far simpler, cheaper, smaller and more efficient solution than existing systems. A novel AO system design based around a single, low-cost controller is presented. The objective is to determine the performance which can be achieved in terms of bandwidth and correction order, with a focus on optimisation and parallelisation of AO algorithms such as wavefront measurement and reconstruction. The AO system consists of a Shack-Hartmann wavefront sensor and a deformable mirror to correct light from a 1.8 m telescope for the purpose of imaging orbiting satellites. The microcontroller or FPGA interfaces directly with the wavefront sensor detector and deformable mirror. Wavefront slopes are calculated from each detector frame and converted into actuator commands to complete the closed loop AO control system. A particular challenge of this system is to optimise the AO algorithms to achieve a high rate (> 1kHz) with low latency (< 1ms) to achieve a good AO correction. As part of the Space Environment Cooperative Research Centre (SERC) this AO system design will be used as a demonstrator for what is possible with ground based AO corrected satellite imaging and ranging systems. The ability to directly and efficiently interface the wavefront sensor and deformable mirror is an important step in reducing the cost and complexity of an AO system. It is hoped that in the future this design can be modified for use in general AO applications, such as in 1-3 m telescopes for space surveillance, or even for amateur astronomy.

Does the Position of the Aorta Change With the Altered Body Position in Ankylosing Spondylitis Patients With Thoracolumbar Kyphosis?: A Magnetic Resonance Imaging Investigation.

PubMed

Qu, Zhe; Bang-Ping, Qian; Qiu, Yong; Shi, Ben-Long; Ji, Ming-Liang; Wang, Bin; Yu, Yang; Zhu, Ze-Zhang

2017-08-01

A prospective magnetic resonance imaging study. To quantitatively explore the differences in the anatomic position of the aorta relative to the spine between supine and prone positions in ankylosing spondylitis (AS) patients with thoracolumbar kyphosis. Aortic complications may occur during the lumbar spine osteotomy in correcting thoracolumbar kyphosis secondary to AS, and a clear understanding of the spatial relationship between the aorta and the vertebrae is essential to prevent these iatrogenic complications. However, previous anatomic study was performed with AS patients in the supine position, which was different from the prone position adopted in surgery. To date, no report has been published to investigate the mobility of the aorta relative to the vertebrae between supine and prone positions in AS patients with thoracolumbar kyphosis. From March 2013 to September 2014, 22 AS patients (21 males, 1 female) with thoracolumbar kyphosis with a mean age of 30.7 years (range, 19-46 y) were recruited. Magnetic resonance imaging examinations from T9 to L3 in both the supine and prone positions were performed, and the left pedicle-aorta (LtP-Ao) angle and LtP-Ao distance were measured at each level. The differences of these parameters between the 2 positions were compared by the paired sample t test, and the relationships between the shifting of the aorta and the change of global kyphosis and lumbar lordosis were evaluated by the Pearson correlation coefficient. The level of significance (α) was set at 0.05. At T9-L3 levels, no significant difference was noted in LtP-Ao distances (43.78 vs. 44.42 mm; P=0.077) and LtP-Ao angles (0.82 vs. 0.22 degrees; P=0.053) between supine and prone positions. The correlation analysis also revealed no remarkable correlation between the change of LtP-Ao angle and increase of global kyphosis and lumbar lordosis in the prone position. There is no significant change of the relative positions between the aorta and the vertebrae at T9-L3 levels after the patient turned to a prone position, which implied that the mobility and range of motion of the aorta is limited in advanced stage of AS.

[The genetic background for the eye malformations anophthalmia and microphthalmia].

PubMed

Roos, Laura Sønderberg; Grønskov, Karen; Jensen, Hanne; Tümer, Zeynep

2012-03-12

Anophthalmia and microphthalmia (AO/MO) are rare congenital eye malformations, in which the eyeball is apparently absent or smaller than normal, which causes various degrees of visual impairment. Over 200 different AO/MO-related syndromes have been described, but the genetic background is unknown in many cases. The aim of this article is to give an overview of AO/MO, focusing on the genetic background. It is illustrated that the future identification of new AO/MO related genes will benefit in the genetic counseling of AO/MO patients, and in the understanding of eye development and congenital eye malformations.

Antioxidant-spotting in micelles and emulsions.

PubMed

Aliaga, Carolina; López de Arbina, Amaia; Pastenes, Camila; Rezende, Marcos Caroli

2018-04-15

A simple protocol is described for locating the site of action of an antioxidant (AO) in a micro-heterogeneous mixture, based on the pattern of the reactivity curve towards the AO of a series of 4-alkanoyl TEMPO radicals. The resulting cut-off curves yield information regarding the hydrophobic microenvironment surrounding the reactive AO group, and its accessibility by the probe. Convex curves are an indication of an AO located in a more hydrophilic environment, while concave plots originate from AOs in a more hydrophobic location in the micro-heterogeneous system. Copyright © 2017 Elsevier Ltd. All rights reserved.

Does three-dimensional transesophageal echocardiography provide incremental value in percutaneous closure of ascending aortic pseudoaneurysm?

PubMed

Elkaryoni, Ahmed; Hsiung, Ming C; Arisha, Mohammed J; Ahmad, Amier; Nanda, Navin C; Mohamed, Ahmed H; Attia, Doaa; Sachdeva, Ankush; Singh, Lovepreet; Yin, Wei-Hsian

2017-07-01

Ascending aortic pseudoaneurysms (AO PSAs), if left untreated, are complicated by a high rate of rupture resulting in significant morbidity and mortality. New transcatheter modalities have emerged as acceptable surgical alternatives for their management. We present a case of an ascending aortic PSA in which intraoperative two- and three-dimensional transesophageal echocardiography (2DTEE and 3DTEE) provided a comprehensive assessment of the PSA in pre- and postclosure settings. © 2017, Wiley Periodicals, Inc.

Automatic Strain-Rate Controller,

DTIC Science & Technology

1976-12-01

D—AO37 9~e2 ROME AIR DEVELOPMENT CENTER GRIFFISS AFB N 1’ FIG 13/ 6AUTOMATIC STRAIN—RATE CONTROLLER, (U) DEC 76 R L HUNTSINGER. J A ADAMSK I...goes to zero. CONTROLLER, Leeds and Northrup Series 80 CAT with proportional band , rate , reset, and approach controls . Input from deviation output...8) through ( 16) . (8) Move the set-point slowl y up to 3 or 4. (9) If the recorder po inter hunts , adjust the func t ion controls on tine Ser

Mission support plan STS-2

NASA Technical Reports Server (NTRS)

Ibanez, F.

1981-01-01

The plan defines the anticipated GSTDN/DOD station support and configuration requirements for a nominal flight with an orbital inclination of 38.4 degrees and a circular orbit of 120 nautical miles for the first 5 orbits and 137 nautical miles thereafter. A complete set of preliminary site configuration messages (SCM) define nominal station AOS/LOS times and configurations for S-Band and UHF support. This document is intended for use as a planning tool, providing the necessary guidelines and data base for SCM generation in support of STS-2.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

Adaptive optics ophthalmoscopy

PubMed Central

Roorda, Austin; Duncan, Jacque L.

2016-01-01

This review starts with a brief history and description of adaptive optics (AO) technology, followed by a showcase of the latest capabilities of AO systems for imaging the human retina and an extensive review of the literature on where AO is being used clinically. The review concludes with a discussion on future directions and guidance on usage and interpretation of images from AO systems for the eye. PMID:26973867

Assessing the Treatment Effects in Apraxia of Speech: Introduction and Evaluation of the Modified Diadochokinesis Test

ERIC Educational Resources Information Center

Hurkmans, Joost; Jonkers, Roel; Boonstra, Anne M.; Stewart, Roy E.; Reinders-Messelink, Heleen A.

2012-01-01

Background: The number of reliable and valid instruments to measure the effects of therapy in apraxia of speech (AoS) is limited. Aims: To evaluate the newly developed Modified Diadochokinesis Test (MDT), which is a task to assess the effects of rate and rhythm therapies for AoS in a multiple baseline across behaviours design. Methods: The…

A rethinking on the benefits and drawbacks of common antioxidants and a proposal to look for the antioxidants in allium products as ideal agents: a review.

PubMed

Augusti, K T; Jose, Regi; Sajitha, G R; Augustine, Paul

2012-01-01

This review article on the beneficial uses of Allium antioxidants tries to give some answers to the recent doubts raised by Singh et al. (Ind J Clin Biochem 25(3):225-243, 2010) against the claim of some researchers that Antioxidants (AOs) are miraculous molecules. Many people still believe that vitamins like A, C and E are the only true AOs that play important role in the corrections of metabolic derangements in life style diseases and hence all their faults are attributed to the failures of AOs as a class. This is quite unfair as there are many other natural AOs that do equal or even better AO action than the vitamins. Such is the case with the Allium S-alkyl sulfoxide aminoacids and their breakdown products viz, the various poly sulfides and their oxides e.g. allicin and ajoene type compounds which trap electrons mainly. It is true that antioxidant vitamins and β-carotene a precursor of Vitamin A bring about problems as prooxidant or as agents that block some metabolic pathways and gene expression. Again the argument that AOs cannot improve the level of antioxidant enzymes like SOD, catalase and glutathione Px is also not universal. Actually allium AOs can even spare the use of antioxidant vitamins in the body and enhance the action of antioxidant enzymes and supply of ATP and other nutrients to the tissues as the former are good vasodialators and promoters of membrane permeability. The use of AOs should be selective and moderate. Allium AOs satisfy the role of ideal AOs based on many of their invivo and invitro actions reported by the author and others. Their metabolits can regenerate them and recycle them for a sufficient time in the body. They have non antioxidant effects also such as antiplatelet, fibrinolytic, antiinflammatory, immunomodulatory, antiageing actions etc. Plant derived AOs may be more beneficial and better tolerated in their partially purified forms rather than in their absolutely purified forms as the accompanying principles have some protective and regulatory effects in general. This and other aspects of allium AOs are discussed in the paper.

Cloning and Functional Analysis of the Promoter of an Ascorbate Oxidase Gene from Gossypium hirsutum

PubMed Central

Xin, Shan; Tao, Chengcheng; Li, Hongbin

2016-01-01

Apoplastic ascorbate oxidase (AO) plays significant roles in plant cell growth. However, the mechanism of underlying the transcriptional regulation of AO in Gossypium hirsutum remains unclear. Here, we obtained a 1,920-bp promoter sequence from the Gossypium hirsutum ascorbate oxidase (GhAO1) gene, and this GhAO1 promoter included a number of known cis-elements. Promoter activity analysis in overexpressing pGhAO1::GFP-GUS tobacco (Nicotiana benthamiana) showed that the GhAO1 promoter exhibited high activity, driving strong reporter gene expression in tobacco trichomes, leaves and roots. Promoter 5’-deletion analysis demonstrated that truncated GhAO1 promoters with serial 5’-end deletions had different GUS activities. A 360-bp fragment was sufficient to activate GUS expression. The P-1040 region had less GUS activity than the P-720 region, suggesting that the 320-bp region from nucleotide -720 to -1040 might include a cis-element acting as a silencer. Interestingly, an auxin-responsive cis-acting element (TGA-element) was uncovered in the promoter. To analyze the function of the TGA-element, tobacco leaves transformed with promoters with different 5’ truncations were treated with indole-3-acetic acid (IAA). Tobacco leaves transformed with the promoter regions containing the TGA-element showed significantly increased GUS activity after IAA treatment, implying that the fragment spanning nucleotides -1760 to -1600 (which includes the TGA-element) might be a key component for IAA responsiveness. Analyses of the AO promoter region and AO expression pattern in Gossypium arboreum (Ga, diploid cotton with an AA genome), Gossypium raimondii (Gr, diploid cotton with a DD genome) and Gossypium hirsutum (Gh, tetraploid cotton with an AADD genome) indicated that AO promoter activation and AO transcription were detected together only in D genome/sub-genome (Gr and Gh) cotton. Taken together, these results suggest that the 1,920-bp GhAO1 promoter is a functional sequence with a potential effect on fiber cell development, mediated by TGA-element containing sequences, via the auxin-signaling pathway. PMID:27597995

Cloning and Functional Analysis of the Promoter of an Ascorbate Oxidase Gene from Gossypium hirsutum.

PubMed

Xin, Shan; Tao, Chengcheng; Li, Hongbin

2016-01-01

Apoplastic ascorbate oxidase (AO) plays significant roles in plant cell growth. However, the mechanism of underlying the transcriptional regulation of AO in Gossypium hirsutum remains unclear. Here, we obtained a 1,920-bp promoter sequence from the Gossypium hirsutum ascorbate oxidase (GhAO1) gene, and this GhAO1 promoter included a number of known cis-elements. Promoter activity analysis in overexpressing pGhAO1::GFP-GUS tobacco (Nicotiana benthamiana) showed that the GhAO1 promoter exhibited high activity, driving strong reporter gene expression in tobacco trichomes, leaves and roots. Promoter 5'-deletion analysis demonstrated that truncated GhAO1 promoters with serial 5'-end deletions had different GUS activities. A 360-bp fragment was sufficient to activate GUS expression. The P-1040 region had less GUS activity than the P-720 region, suggesting that the 320-bp region from nucleotide -720 to -1040 might include a cis-element acting as a silencer. Interestingly, an auxin-responsive cis-acting element (TGA-element) was uncovered in the promoter. To analyze the function of the TGA-element, tobacco leaves transformed with promoters with different 5' truncations were treated with indole-3-acetic acid (IAA). Tobacco leaves transformed with the promoter regions containing the TGA-element showed significantly increased GUS activity after IAA treatment, implying that the fragment spanning nucleotides -1760 to -1600 (which includes the TGA-element) might be a key component for IAA responsiveness. Analyses of the AO promoter region and AO expression pattern in Gossypium arboreum (Ga, diploid cotton with an AA genome), Gossypium raimondii (Gr, diploid cotton with a DD genome) and Gossypium hirsutum (Gh, tetraploid cotton with an AADD genome) indicated that AO promoter activation and AO transcription were detected together only in D genome/sub-genome (Gr and Gh) cotton. Taken together, these results suggest that the 1,920-bp GhAO1 promoter is a functional sequence with a potential effect on fiber cell development, mediated by TGA-element containing sequences, via the auxin-signaling pathway.

Reference intervals of aortic pulse wave velocity assessed with an oscillometric device in healthy children and adolescents from Argentina.

PubMed

Alejandro, Díaz; Yanina, Zócalo; Daniel, Bia; Franco, Sabino; Victoria, Rodríguez; Edmundo, Cabrera FIscher

2018-03-09

Age-related reference intervals (RIs) of aortic pulse wave velocity (Ao-PWV) obtained from a large healthy population are lacking in South America. The aims of this study were to determine Ao-PWV RIs in a cohort of healthy children and adolescents from Argentina and to generate year-to-year percentile curves. Ao-PWV was measured in 1000 healthy subjects non-exposed to traditional cardiovascular risk factors (Age: 10-22 y. o., 56% males). First, we evaluated if RIs for males and females were necessaries (correlation and covariate analysis). Second, mean (M) and standard deviation (SD) age-related equations were obtained for cf-PWV, using parametric regression methods based on fractional polynomials. Third, age-specific (year to year) percentiles curves (for all, males and females children and adolescents) were generated using the standard normal distribution. They were, age-specific 1st, 2.5th, 5th, 10th, 25th, 50th, 75th, 90th, 95th, 97.5th and 99th percentile curves and values. After covariate analysis (i.e., adjusting by age, jugulum-symphysis distance, body weight and height), specific RIs for males and females of children and adolescents were evidenced as necessaries. The equations were For all subjects: Ao-PWV_Mean = 4.98 + 12.86x10 -5 Age 3 . Ao-PWV_SD = 0.47 + 21.00x10 -6 Age 3 . For girls: Ao-PWV_Mean = 5.07 + 10.23x10 -5 Age 3 . Ao-PWV_SD = 0.50 + 10.00x10 -6 Age 3 . For boys: Ao-PWV_Mean = 4.87 + 15.81x10 -5 Age 3 . Ao-PWV_SD = 0.46 + 22.34x10 -6 Age 3 . Our study provides the largest database to-date concerning Ao-PWV in healthy children and adolescents in Argentina. Age-related equations (M and SD values) for Ao-PWV are reported by the first time. Specific RIs and percentiles of Ao-PWV are now available according to age and sex for an Argentinian population.

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions.

PubMed

Buryak, Ilya; Lokshtanov, Sergei; Vigasin, Andrey

2012-09-21

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.

Variability of age at onset in siblings with familial Alzheimer disease.

PubMed

Gómez-Tortosa, Estrella; Barquero, M Sagrario; Barón, Manuel; Sainz, M Jose; Manzano, Sagrario; Payno, Maria; Ros, Raquel; Almaraz, Carmen; Gómez-Garré, Pilar; Jiménez-Escrig, Adriano

2007-12-01

Variability of age at onset (AO) of Alzheimer disease (AD) among members of the same family is important as a biological clue and because of its clinical effects. To evaluate which clinical variables influence the discrepancy in AO among affected relatives with familial AD. Clinical genetic project of Spanish kindred with AD conducted by 4 academic hospitals in Madrid, Spain. Age at onset of AD in 162 families and discrepancy in AO in intragenerational and intergenerational affected pairs were analyzed in relation to age, sex, maternal or paternal transmission, pattern of inheritance, and apolipoprotein E genotype. Maternal transmission of AD was significantly more frequent than paternal transmission (P < .001). In 27% of the affected individuals, AO occurred before the patient was 65 years old. Discrepancy in AO among siblings was within 5 years in 44% of the families, 6 to 10 years in 29%, and more than 10 years in 27% (range, 0-22). This discrepancy was independent of the sex of the sibling pairs and was significantly lower with maternal transmission of AD (P = .02). Segregation analysis showed no differences in the inheritance pattern between families with low (< or =5 years) or high (>5 years) AO discrepancy. Age at onset in carriers of the apolipoprotein E epsilon4 allele was slightly younger. However, among siblings, an extra apolipoprotein E epsilon4 allele was not consistently associated with earlier onset of AD. Eighty percent of patients, independent of sex or mode of transmission, were already affected at their parents' reported AO. There is a wide discrepancy in AO in affected siblings that is not clearly explained by a single clinical variable or apolipoprotein E genotype. The interaction of many factors probably determines AO in each affected individual. However, maternal transmission of AD seems to result in a similar AO in offspring, and the risk of developing dementia after the parent's reported AO decreases significantly.

Reference values of aortic pulse wave velocity in the elderly.

PubMed

Alecu, Cosmin; Labat, Carlos; Kearney-Schwartz, Anna; Fay, Renaud; Salvi, Paolo; Joly, Laure; Lacolley, Patrick; Vespignani, Hervé; Benetos, Athanase

2008-11-01

Increased aortic pulse wave velocity (AoPWV) is an independent predictor of cardiovascular morbidity and mortality. There are, however, no generally accepted limits for defining the normal or reference values. The aim of the present study was to define reference values for AoPWV. AoPWV was assessed using applanation tonometry (PulsePen device) in a community living ambulatory population of 455 individuals aged 60-75 years. AoPWV was studied in a group of 206 individuals without hypertension or diabetes, called the 'reference-values group' (RVG), and in a group of 249 individuals with hypertension or diabetes, called the hypertension-diabetes group (HDG). The 95th percentile of the samples was used to determine the upper limit of AoPWV reference values. Mean AoPWV was 8.7+/-2.3 m/s in the RVG and 10.2+/-2.5 m/s in the hypertension-diabetes group (P<0.0001). In the RVG, median AoPWV in the three age subgroups was 8.0 m/s (7.6-8.5) in the 60-64-, 8.0 m/s (7.5-9.0) in the 65-69- and 9.0 m/s (7.9-9.5) in the 70-75-year-old group (NS among groups). In the entire RVG, the upper bounds of the 75th and the 95th percentile of the sample's AoPWV were 10 and 13 m/s, respectively, with no difference between sexes. In elderly individuals of 60-75 years, an AoPWV value below 10 m/s, measured with the PulsePen device, can be considered as a normal value. Values of 10-13 m/s can be considered as 'high normal' or 'borderline', whereas an AoPWV above 13 m/s is frankly elevated. This study provides, for the first time in the elderly, reference values of AoPWV.

Effects of mixing on resolved and unresolved scales on stratospheric age of air

NASA Astrophysics Data System (ADS)

Dietmüller, Simone; Garny, Hella; Plöger, Felix; Jöckel, Patrick; Cai, Duy

2017-06-01

Mean age of air (AoA) is a widely used metric to describe the transport along the Brewer-Dobson circulation. We seek to untangle the effects of different processes on the simulation of AoA, using the chemistry-climate model EMAC (ECHAM/MESSy Atmospheric Chemistry) and the Chemical Lagrangian Model of the Stratosphere (CLaMS). Here, the effects of residual transport and two-way mixing on AoA are calculated. To do so, we calculate the residual circulation transit time (RCTT). The difference of AoA and RCTT is defined as aging by mixing. However, as diffusion is also included in this difference, we further use a method to directly calculate aging by mixing on resolved scales. Comparing these two methods of calculating aging by mixing allows for separating the effect of unresolved aging by mixing (which we term aging by diffusion in the following) in EMAC and CLaMS. We find that diffusion impacts AoA by making air older, but its contribution plays a minor role (order of 10 %) in all simulations. However, due to the different advection schemes of the two models, aging by diffusion has a larger effect on AoA and mixing efficiency in EMAC, compared to CLaMS. Regarding the trends in AoA, in CLaMS the AoA trend is negative throughout the stratosphere except in the Northern Hemisphere middle stratosphere, consistent with observations. This slight positive trend is neither reproduced in a free-running nor in a nudged simulation with EMAC - in both simulations the AoA trend is negative throughout the stratosphere. Trends in AoA are mainly driven by the contributions of RCTT and aging by mixing, whereas the contribution of aging by diffusion plays a minor role.

Contemporary experience with surgical treatment of aortic valve disease in children.

PubMed

Khan, Muhammad S; Samayoa, Andres X; Chen, Diane W; Petit, Christopher J; Fraser, Charles D

2013-09-01

Surgical treatment of aortic valve (AoV) disease in childhood involves complex decisions particularly in very small patients. There is no consensus regarding the optimum surgical option. The objective of this review was to analyze a contemporary experience of AoV surgery in a large children's hospital. A retrospective review of children (aged ≤ 18 years) undergoing AoV repair or replacement from June 1995 to December 2011 was carried out. A total of 285 AoV operations (97 repairs, 188 replacements) were performed on 241 patients. Hospital survival for repair was 98% and for replacements was 97%. At follow-up of repairs, there were 16 (17%) reoperations and 3 (3%) late deaths. Follow-up of AoV replacements demonstrated 31 (16%) reoperations (homograft 27, autograft 3, mechanical 1) and 8 (4%) late deaths (homograft 5, autograft 2, mechanical 1). Freedom from reintervention or death (FRD) was found to be lower in repairs for infants (P = .048) and truncal valves (P < .05). For AoV replacements, infants and patients who had concomitant CHD or homografts (P < .0001) had lower FRD. Cox regression analysis for AoV replacements identified infants and homograft root replacements at a higher risk for death/reoperation. AoV repairs and replacements were generally found to be associated with low death and reoperation rates at long-term follow-up. Infants had a lower freedom from reintervention or death after either an AoV repair or replacement, although truncal valve repairs and AoV replacement in patients with concomitant CHD were associated with lower valve survival. Among the valve options, homograft root replacement had a higher risk of death/reoperation and lowest freedom from reintervention or death. Copyright © 2013 The American Association for Thoracic Surgery. Published by Mosby, Inc. All rights reserved.

Three Weeks of Anti-orthostatic Suspension had no Effect on Immune Status in a Specific-Pathogen-Free Enfvironment

NASA Astrophysics Data System (ADS)

Jang, Tae Young; Chang, Geun Uck; Kim, Kyu-Sung; Heo, Min-Jeong; Jung, Ah-Yeoun; Kim, Young Hyo

2015-09-01

Anti-Orthostatic Suspension (AOS) is a well-known murine ground-based model of simulated microgravity. However, because no commercial equipment is available for AOS in Specific-Pathogen-Free (SPF) laboratories no previous study has been conducted to examine the effect of AOS on allergic immunity. Accordingly, we developed an AOS cage suitable for SPF conditions, and evaluate its reliability and the effect of 3 weeks of AOS on immunity in a mouse model. An AOS cage were developed using stainless steel components. Fourteen female BALB/c mice were allocated to Group A (control group, n=7) or Group B (AOS, n=7). Body weights and thickness of posterior thigh muscles were measured before and after 3 weeks of AOS, and serum IgE and the titers of cytokines (IL-4, IL-5, IL-10, IL-13, and IFN- γ) in bronchoalveolar lavage (BAL) fluid were compared, as were lung histologic findings. The SPF condition was successfully maintained. No significant difference in weight gain was observed between groups A (0.9 ±1.0 g) and B (0.8 ±1.1 g, P>0.05) after the 3-week experimental period. The mean thickness of posterior thigh muscles in Group B was significantly lower than in Group A (0.7 ±0.2 versus -0.4 ±0.3 mm, P =0.001). However, group serum IgE titers, and IL-4, IL-5, IL-10, IL-13, and IFN- γ titers in BAL fluid were non-significantly different. No intergroup difference was found by histopathologic examinations of lungs. In conclusion, using AOS equipment in a SPF laboratory, immune status was not found to be significantly affected by 3 weeks AOS in healthy mice.

The impact of climate change on the expansion of Ixodes persulcatus habitat and the incidence of tick-borne encephalitis in the north of European Russia

PubMed Central

Tokarevich, Nikolay K.; Tronin, Andrey A.; Blinova, Olga V.; Buzinov, Roman V.; Boltenkov, Vitaliy P.; Yurasova, Elena D.; Nurse, Jo

2011-01-01

Background The increase in tick-borne encephalitis (TBE) incidence is observed in recent decades in a number of subarctic countries. The reasons of it are widely discussed in scientific publications. The objective of this study was to understand if the climate change in Arkhangelsk Oblast (AO) situated in the north of European subarctic zone of Russia has real impact on the northward expansion of Ixodid ticks and stipulates the increase in TBE incidence. Methods This study analyzes: TBE incidence in AO and throughout Russia, the results of Ixodid ticks collecting in a number of sites in AO, and TBE virus prevalence in those ticks, the data on tick bite incidence in AO, and meteorological data on AO mean annual air temperatures and precipitations. Results It is established that in recent years TBE incidence in AO tended to increase contrary to its apparent decrease nationwide. In last 10 years, there was nearly 50-fold rise in TBE incidence in AO when compared with 1980–1989. Probably, the increase both in mean annual air temperatures and temperatures during tick active season resulted in the northward expansion of Ixodes Persulcatus, main TBE virus vector. The Ixodid ticks expansion is confirmed both by the results of ticks flagging from the surface vegetation and by the tick bite incidence in the population of AO locations earlier free from ticks. Our mathematical (correlation and regression) analysis of available data revealed a distinct correlation between TBE incidence and the growth of mean annual air temperatures in AO in 1990–2009. Conclusion Not ruling out other factors, we conclude that climate change contributed much to the TBE incidence increase in AO. PMID:22028678

Aerobic biodegradation of amphoteric amine-oxide-based surfactants: Effect of molecular structure, initial surfactant concentration and pH.

PubMed

Ríos, Francisco; Lechuga, Manuela; Fernández-Serrano, Mercedes; Fernández-Arteaga, Alejandro

2017-03-01

The present study was designed to provide information regarding the effect of the molecular structure of amphoteric amine-oxide-based surfactants and the initial surfactant concentration on their ultimate biodegradation. Moreover, given this parameter's pH-dependence, the effect of pH was also investigated. Three amine-oxide-based surfactants with structural differences in their hydrophobic alkyl chain were tested: Lauramine oxide (AO-R 12 ), Myristamine oxide (AO-R 14 ) and Cocamidopropylamine oxide (AO-Cocoamido). We studied the ultimate biodegradation using the Modified OECD Screening Test at initial surfactant concentrations ranged from 5 to 75 mg L -1 and at pH levels from 5 to 7.4. The results demonstrate that at pH 7.4, amine-oxide-based surfactants are readily biodegradable. In this study, we concluded that ω-oxidation can be assumed to be the main biodegradation pathway of amine-oxides and that differences in the biodegradability between them can be explained by the presence of an amide group in the alkyl chain of AO-Cocoamido; the CN fission of the amide group slows down their mineralization process. In addition, the increase in the concentration of the surfactant from 5 to 75 mg L -1 resulted in an increase in the final biodegradation of AO-R 12 and AO-R 14 . However, in the case of AO-Cocoamido, a clear relationship between the concentration and biodegradation cannot be stated. Conversely, the biodegradability of AO-R 12 and AO-R 14 was considerably lower in an acid condition than at a pH of 7.4, whereas AO-Cocoamido reached similar percentages in acid conditions and at a neutral pH. However, microorganisms required more time to acclimate. Copyright © 2016 Elsevier Ltd. All rights reserved.

Minimal clinically important difference and the effect of clinical variables on the ankle osteoarthritis scale in surgically treated end-stage ankle arthritis.

PubMed

Coe, Marcus P; Sutherland, Jason M; Penner, Murray J; Younger, Alastair; Wing, Kevin J

2015-05-20

There is much debate regarding the best outcome tool for use in foot and ankle surgery, specifically in patients with ankle arthritis. The Ankle Osteoarthritis Scale (AOS) is a validated, disease-specific score. The goals of this study were to investigate the clinical performance of the AOS and to determine a minimal clinically important difference (MCID) for it, using a large cohort of 238 patients undergoing surgery for end-stage ankle arthritis. Patients treated with total ankle arthroplasty or ankle arthrodesis were prospectively followed for a minimum of two years at a single site. Data on demographics, comorbidities, AOS score, Short Form-36 results, and the relationship between expectations and satisfaction were collected at baseline (preoperatively), at six and twelve months, and then yearly thereafter. A linear regression analysis examined the variables affecting the change in AOS scores between baseline and the two-year follow-up. An MCID in the AOS change score was then determined by employing an anchor question, which asked patients to rate their relief from symptoms after surgery. Surgical treatment of end-stage ankle arthritis resulted in a mean improvement (and standard deviation) of 31.2 ± 22.7 points in the AOS score two years after surgery. The MCID of the AOS change score was a mean of 28.0 ± 17.9 points. The change in AOS score was significantly affected by the preoperative AOS score, smoking, back pain, and age. Patients undergoing arthroplasty or arthrodesis for end-stage ankle arthritis experienced a mean improvement in AOS score that was greater than the estimated MCID (31.2 versus 28.0 points). Copyright © 2015 by The Journal of Bone and Joint Surgery, Incorporated.

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

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

Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan

2015-06-21

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix ofmore » the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.« less

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

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

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American statute applies and the acquisition cannot be set aside for...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

Telephone system operations evaluation : before AOS implementation

DOT National Transportation Integrated Search

1999-01-01

This study provides a detailed baseline analysis of telephone system performance before AOS : implementation. By the time of the preparation of this report, the phone system component of : AOS had not been implemented.

Adaptive optics at the Subaru telescope: current capabilities and development

NASA Astrophysics Data System (ADS)

Guyon, Olivier; Hayano, Yutaka; Tamura, Motohide; Kudo, Tomoyuki; Oya, Shin; Minowa, Yosuke; Lai, Olivier; Jovanovic, Nemanja; Takato, Naruhisa; Kasdin, Jeremy; Groff, Tyler; Hayashi, Masahiko; Arimoto, Nobuo; Takami, Hideki; Bradley, Colin; Sugai, Hajime; Perrin, Guy; Tuthill, Peter; Mazin, Ben

2014-08-01

Current AO observations rely heavily on the AO188 instrument, a 188-elements system that can operate in natural or laser guide star (LGS) mode, and delivers diffraction-limited images in near-IR. In its LGS mode, laser light is transported from the solid state laser to the launch telescope by a single mode fiber. AO188 can feed several instruments: the infrared camera and spectrograph (IRCS), a high contrast imaging instrument (HiCIAO) or an optical integral field spectrograph (Kyoto-3DII). Adaptive optics development in support of exoplanet observations has been and continues to be very active. The Subaru Coronagraphic Extreme-AO (SCExAO) system, which combines extreme-AO correction with advanced coronagraphy, is in the commissioning phase, and will greatly increase Subaru Telescope's ability to image and study exoplanets. SCExAO currently feeds light to HiCIAO, and will soon be combined with the CHARIS integral field spectrograph and the fast frame MKIDs exoplanet camera, which have both been specifically designed for high contrast imaging. SCExAO also feeds two visible-light single pupil interferometers: VAMPIRES and FIRST. In parallel to these direct imaging activities, a near-IR high precision spectrograph (IRD) is under development for observing exoplanets with the radial velocity technique. Wide-field adaptive optics techniques are also being pursued. The RAVEN multi-object adaptive optics instrument was installed on Subaru telescope in early 2014. Subaru Telescope is also planning wide field imaging with ground-layer AO with the ULTIMATE-Subaru project.

A multispectroscopic and molecular docking investigation of the binding interaction between serum albumins and acid orange dye

NASA Astrophysics Data System (ADS)

Naveenraj, Selvaraj; Solomon, Rajadurai Vijay; Mangalaraja, Ramalinga Viswanathan; Venuvanalingam, Ponnambalam; Asiri, Abdullah M.; Anandan, Sambandam

2018-03-01

The interaction of Acid Orange 10 (AO10) with bovine serum albumin (BSA) was investigated comparatively with that of human serum albumin (HSA) using multispectroscopic techniques for understanding their toxic mechanism. Further, density functional theory calculations and docking studies have been carried out to gain more insights into the nature of interactions existing between AO10 and serum albumins. The fluorescence results suggest that AO10 quenched the fluorescence of BSA through the combination of static and dynamic quenching mechanism. The same trend was followed in the interaction of AO10 with HSA. In addition to the type of quenching mechanism, the fluorescence spectroscopic results suggest that the binding occurs near the tryptophan moiety of serum albumins and the binding. AO10 has more binding affinity towards BSA than HSA. An AO10-Trp model has been created to explicitly understand the Csbnd Htbnd π interactions from Bader's quantum theory of atoms in molecules analysis which confirmed that AO10 bind more strongly with BSA than that of HSA due to the formation of three hydrogen bonds with BSA whereas it forms two hydrogen bonds in the case of HSA. These obtained results provide an in-depth understanding of the interaction of the acid azo dye AO10 with serum albumins. This interaction study provides insights into the underlying reasons for toxicity of AO10 relevant to understand its effect on bovids and humans during the blood transportation process.

Cytochrome P450-Dependent Metabolism of Oxylipins in Tomato. Cloning and Expression of Allene Oxide Synthase and Fatty Acid Hydroperoxide Lyase1

PubMed Central

Howe, Gregg A.; Lee, Gyu In; Itoh, Aya; Li, Lei; DeRocher, Amy E.

2000-01-01

Allene oxide synthase (AOS) and fatty acid hydroperoxide lyase (HPL) are plant-specific cytochrome P450s that commit fatty acid hydroperoxides to different branches of oxylipin metabolism. Here we report the cloning and characterization of AOS (LeAOS) and HPL (LeHPL) cDNAs from tomato (Lycopersicon esculentum). Functional expression of the cDNAs in Escherichia coli showed that LeAOS and LeHPL encode enzymes that metabolize 13- but not 9-hydroperoxide derivatives of C18 fatty acids. LeAOS was active against both 13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid (13-HPOT) and 13S-hydroperoxy-9(Z),11(E)-octadecadienoic acid, whereas LeHPL showed a strong preference for 13-HPOT. These results suggest a role for LeAOS and LeHPL in the metabolism of 13-HPOT to jasmonic acid and hexenal/traumatin, respectively. LeAOS expression was detected in all organs of the plant. In contrast, LeHPL expression was predominant in leaves and flowers. Damage inflicted to leaves by chewing insect larvae led to an increase in the local and systemic expression of both genes, with LeAOS showing the strongest induction. Wound-induced expression of LeAOS also occurred in the def-1 mutant that is deficient in octadecanoid-based signaling of defensive proteinase inhibitor genes. These results demonstrate that tomato uses genetically distinct signaling pathways for the regulation of different classes of wound responsive genes. PMID:10859201

Partial degradation of levofloxacin for biodegradability improvement by electro-Fenton process using an activated carbon fiber felt cathode.

PubMed

Gong, Yuexiang; Li, Jiuyi; Zhang, Yanyu; Zhang, Meng; Tian, Xiujun; Wang, Aimin

2016-03-05

Solutions of 500 mL 200 mg L(-1) fluoroquinolone antibiotic levofloxacin (LEVO) have been degraded by anodic oxidation (AO), AO with electrogenerated H2O2 (AO-H2O2) and electro-Fenton (EF) processes using an activated carbon fiber (ACF) felt cathode from the point view of not only LEVO disappearance and mineralization, but also biodegradability enhancement. The LEVO decay by EF process followed a pseudo-first-order reaction with an apparent rate constant of 2.37×10(-2)min(-1), which is much higher than that of AO or AO-H2O2 processes. The LEVO mineralization also evidences the order EF>AO-H2O2>AO. The biodegradability (BOD5/COD) increased from 0 initially to 0.24, 0.09, and 0.03 for EF, AO-H2O2 and AO processes after 360 min treatment, respectively. Effects of several parameters such as current density, initial pH and Fe(2+) concentration on the EF degradation have also been examined. Three carboxylic acids including oxalic, formic and acetic acid were detected, as well as the released inorganic ions NH4(+), NO3(-) and F(-). At last, an ultra-performance liquid chromatography coupled with time-of-flight mass spectrometry was used to identify about eight aromatic intermediates formed in 60 min of EF treatment, and a plausible mineralization pathway for LEVO by EF treatment was proposed. Copyright © 2015 Elsevier B.V. All rights reserved.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

An in vitro biomechanical comparison of hydroxyapatite coated and uncoated ao cortical bone screws for a limited contact: dynamic compression plate fixation of osteotomized equine 3rd metacarpal bones.

PubMed

Durham, Myra E; Sod, Gary A; Riggs, Laura M; Mitchell, Colin F

2015-02-01

To compare the monotonic biomechanical properties of a broad 4.5 mm limited contact-dynamic compression plate (LC-DCP) fixation secured with hydroxyapatite (HA) coated cortical bone screws (HA-LC-DCP) versus uncoated cortical bone screws (AO-LC-DCP) to repair osteotomized equine 3rd metacarpal (MC3) bones. Experimental. Adult equine cadaveric MC3 bones (n = 12 pair). Twelve pairs of equine MC3 were divided into 3 test groups (4 pairs each) for: (1) 4 point bending single cycle to failure testing; (2) 4 point bending cyclic fatigue testing; and (3) torsional single cycle to failure testing. For the HA-LC-DCP-MC3 construct, an 8-hole broad LC-DCP (Synthes Ltd, Paoli, PA) was secured on the dorsal surface of each randomly selected MC3 bone with a combination of four 5.5 mm and four 4.5 mm HA-coated cortical screws. For the AO-LC-DCP-MC3 construct, an 8-hole 4.5 mm broad LC-DCP was secured on the dorsal surface of the contralateral MC3 bone with a combination of four 5.5 mm and four 4.5 mm uncoated cortical screws. All MC3 bones had mid-diaphyseal osteotomies. Mean test variable values for each method were compared using a paired t-test within each group. Significance was set at P < .05. Mean yield load, yield bending moment, composite rigidity, failure load, and failure bending moment, under 4 point bending, single cycle to failure, of the HA-LC-DCP fixation were significantly greater than those of the AO-LC-DCP fixation. Mean ± SD values for the HA-LC-DCP and the AO-LC-DCP fixation techniques, respectively, in single cycle to failure under 4 point bending were: yield load, 26.7 ± 2.15 and 16.3 ± 1.38 kN; yield bending moment, 527.4 ± 42.4 and 322.9 ± 27.2 N-m; composite rigidity, 5306 ± 399 and 3003 ± 300 N-m/rad; failure load, 40.6 ± 3.94 and 26.5 ± 2.52 kN; and failure bending moment, 801.9 ± 77.9 and 522.9 ± 52.2 N-m. Mean cycles to failure in 4 point bending of the HA-LC-DCP fixation (116,274 ± 13,211) was significantly greater than that of the AO-LC-DCP fixation 47,619 ± 6580. Mean yield load, mean composite rigidity, and mean failure load under torsional testing, single cycle to failure was significantly greater for the broad HA-LC-DCP fixation compared with the AO-LC-DCP fixation. In single cycle to failure under torsion, mean ± SD values for the HA-LC-DCP and the AO-LC-DCP fixation techniques, respectively, were: yield load, 101.3 ± 14.68 and 70.54 ± 10.20 N-m; composite rigidity, 437.9 ± 32.9 and 220.7 ± 17.6 N-m/rad; and failure load: 105.7 ± 15.5 and 75.28 ± 10.1 N-m. HA-LC-DCP was superior to AO-LC-DCP in resisting the static overload forces (palmarodorsal 4 point bending and torsional) and in resisting cyclic fatigue under palmarodorsal 4 point bending. © Copyright 2014 by The American College of Veterinary Surgeons.

Te Ao Kori as Expressive Movement in Aotearoa New Zealand Physical Education Teacher Education (PETE): A Narrative Account

ERIC Educational Resources Information Center

Legge, Maureen

2011-01-01

A unique aspect of Aotearoa/New Zealand physical education is the inclusion of Maori culture in the form of te ao kori. Te ao kori translates to mean the world of movement and is represented by the interpretation of indigenous movement, games and pastimes. Participation in te ao kori means the sports-based normative frame of reference for physical…

Considerations for point-of-care diagnostics: evaluation of acridine orange staining and postprocessing methods for a three-part leukocyte differential test

NASA Astrophysics Data System (ADS)

Powless, Amy J.; Conley, Roxanna J.; Freeman, Karan A.; Muldoon, Timothy J.

2017-03-01

There exists a broad range of techniques that can be used to classify and count white blood cells in a point-of-care (POC) three-part leukocyte differential test. Improvements in lenses, light sources, and cameras for image-based POC systems have renewed interest in acridine orange (AO) as a contrast agent, whereby subpopulations of leukocytes can be differentiated by colorimetric analysis of AO fluorescence emission. We evaluated the effect on test accuracy using different AO staining and postprocessing methods in the context of an image-based POC colorimetric cell classification scheme. Thirty blood specimens were measured for percent cell counts using our POC system and a conventional hematology analyzer for comparison. Controlling the AO concentration used during whole-blood staining, the incubation time with AO, and the colorimetric ratios among the three population of leukocytes yielded a percent deviation of 0.706%, -1.534%, and -0.645% for the lymphocytes, monocytes, and granulocytes, respectively. Overall, we demonstrated that a redshift in AO fluorescence was observed at elevated AO concentrations, which lead to reproducible inaccuracy of cell counts. This study demonstrates there is a need for a strict control of the AO staining and postprocessing methods to improve test accuracy in these POC systems.

Preventive Effect of Cashew-Derived Protein Hydrolysate with High Fiber on Cerebral Ischemia

PubMed Central

Thukham-mee, Wipawee; Wannanon, Panakaporn; Tiamkao, Somsak

2017-01-01

This study aimed to determine the protective effect of cashew nut-derived protein hydrolysate with high dietary fiber (AO) in cerebral ischemic rats induced by the occlusion of right middle cerebral artery (Rt.MCAO). Acute toxicity was determined and data showed that LD50 of AO > 5000 mg/kg BW. To determine the cerebroprotective effect of AO, male Wistar rats were orally given AO at doses of 2, 10, and 50 mg/kg for 14 days and subjected to Rt.MCAO. Brain infarction volume, neurological score, spatial memory, serum lipid profiles, and C-reactive protein together with the brain oxidative stress status were assessed. All doses of AO significantly decreased brain infarction in cortex, hippocampus, and striatum together with the decreased oxidative stress status. The improvement of spatial memory and serum C-reactive protein were also observed in MCAO rats which received AO at all doses. In addition, the decreased serum cholesterol, TG, and LDL but increased HDL were observed in MCAO rats which received high dose of AO. Taken all together, AO is the potential protectant against cerebral ischemia. The improvement of oxidative stress, inflammation, and dyslipidemia might play roles in the actions. However, further researches are required to understand the precise underlying mechanism. PMID:29457029

Maintenance of the catalog of artificial objects in space.

NASA Astrophysics Data System (ADS)

Khutorovskij, Z. N.

1994-01-01

The catalog of artificial objects in space (AOS) is useful for estimating the safety of space flights, for constructing temporal and spatial models of the flux of AOS, for determining when and where dangerous AOS will break up, for tracking inoperative instruments and space stations, for eliminating false alarms that are triggered by observations of AOS in the Ballistic Missile Early Warning System and in the Anti-Missile system, etc. At present, the Space Surveillance System (located in the former USSR) automatically maintains a catalog consisting of more than 5000 AOS with dimensions of at least 10 cm. The orbital parameters are continuously updated from radar tracking data. The author describes the software which is used to process the information. He presents some of the features of the system itself, including the number of objects in various stages of the tracking process, the orbital parameters of AOS which break up, and how the fragments are detected, the accuracy of tracking and predicting the orbits of the AOS, and the accuracy with which we can estimate when and where an AOS will break up. As an example, the author presents the results of determination of the time when the orbiting complex Salyut-7 - Kosmos-1686 will break up, and where it will impact.

Feedforward and feedback control in apraxia of speech: effects of noise masking on vowel production.

PubMed

Maas, Edwin; Mailend, Marja-Liisa; Guenther, Frank H

2015-04-01

This study was designed to test two hypotheses about apraxia of speech (AOS) derived from the Directions Into Velocities of Articulators (DIVA) model (Guenther et al., 2006): the feedforward system deficit hypothesis and the feedback system deficit hypothesis. The authors used noise masking to minimize auditory feedback during speech. Six speakers with AOS and aphasia, 4 with aphasia without AOS, and 2 groups of speakers without impairment (younger and older adults) participated. Acoustic measures of vowel contrast, variability, and duration were analyzed. Younger, but not older, speakers without impairment showed significantly reduced vowel contrast with noise masking. Relative to older controls, the AOS group showed longer vowel durations overall (regardless of masking condition) and a greater reduction in vowel contrast under masking conditions. There were no significant differences in variability. Three of the 6 speakers with AOS demonstrated the group pattern. Speakers with aphasia without AOS did not differ from controls in contrast, duration, or variability. The greater reduction in vowel contrast with masking noise for the AOS group is consistent with the feedforward system deficit hypothesis but not with the feedback system deficit hypothesis; however, effects were small and not present in all individual speakers with AOS. Theoretical implications and alternative interpretations of these findings are discussed.

Feedforward and Feedback Control in Apraxia of Speech: Effects of Noise Masking on Vowel Production

PubMed Central

Mailend, Marja-Liisa; Guenther, Frank H.

2015-01-01

Purpose This study was designed to test two hypotheses about apraxia of speech (AOS) derived from the Directions Into Velocities of Articulators (DIVA) model (Guenther et al., 2006): the feedforward system deficit hypothesis and the feedback system deficit hypothesis. Method The authors used noise masking to minimize auditory feedback during speech. Six speakers with AOS and aphasia, 4 with aphasia without AOS, and 2 groups of speakers without impairment (younger and older adults) participated. Acoustic measures of vowel contrast, variability, and duration were analyzed. Results Younger, but not older, speakers without impairment showed significantly reduced vowel contrast with noise masking. Relative to older controls, the AOS group showed longer vowel durations overall (regardless of masking condition) and a greater reduction in vowel contrast under masking conditions. There were no significant differences in variability. Three of the 6 speakers with AOS demonstrated the group pattern. Speakers with aphasia without AOS did not differ from controls in contrast, duration, or variability. Conclusion The greater reduction in vowel contrast with masking noise for the AOS group is consistent with the feedforward system deficit hypothesis but not with the feedback system deficit hypothesis; however, effects were small and not present in all individual speakers with AOS. Theoretical implications and alternative interpretations of these findings are discussed. PMID:25565143

Solar Adaptive Optics.

PubMed

Rimmele, Thomas R; Marino, Jose

Adaptive optics (AO) has become an indispensable tool at ground-based solar telescopes. AO enables the ground-based observer to overcome the adverse effects of atmospheric seeing and obtain diffraction limited observations. Over the last decade adaptive optics systems have been deployed at major ground-based solar telescopes and revitalized ground-based solar astronomy. The relatively small aperture of solar telescopes and the bright source make solar AO possible for visible wavelengths where the majority of solar observations are still performed. Solar AO systems enable diffraction limited observations of the Sun for a significant fraction of the available observing time at ground-based solar telescopes, which often have a larger aperture than equivalent space based observatories, such as HINODE. New ground breaking scientific results have been achieved with solar adaptive optics and this trend continues. New large aperture telescopes are currently being deployed or are under construction. With the aid of solar AO these telescopes will obtain observations of the highly structured and dynamic solar atmosphere with unprecedented resolution. This paper reviews solar adaptive optics techniques and summarizes the recent progress in the field of solar adaptive optics. An outlook to future solar AO developments, including a discussion of Multi-Conjugate AO (MCAO) and Ground-Layer AO (GLAO) will be given. Supplementary material is available for this article at 10.12942/lrsp-2011-2.

Auditory Masking Effects on Speech Fluency in Apraxia of Speech and Aphasia: Comparison to Altered Auditory Feedback

PubMed Central

Haley, Katarina L.

2015-01-01

Purpose To study the effects of masked auditory feedback (MAF) on speech fluency in adults with aphasia and/or apraxia of speech (APH/AOS). We hypothesized that adults with AOS would increase speech fluency when speaking with noise. Altered auditory feedback (AAF; i.e., delayed/frequency-shifted feedback) was included as a control condition not expected to improve speech fluency. Method Ten participants with APH/AOS and 10 neurologically healthy (NH) participants were studied under both feedback conditions. To allow examination of individual responses, we used an ABACA design. Effects were examined on syllable rate, disfluency duration, and vocal intensity. Results Seven of 10 APH/AOS participants increased fluency with masking by increasing rate, decreasing disfluency duration, or both. In contrast, none of the NH participants increased speaking rate with MAF. In the AAF condition, only 1 APH/AOS participant increased fluency. Four APH/AOS participants and 8 NH participants slowed their rate with AAF. Conclusions Speaking with MAF appears to increase fluency in a subset of individuals with APH/AOS, indicating that overreliance on auditory feedback monitoring may contribute to their disorder presentation. The distinction between responders and nonresponders was not linked to AOS diagnosis, so additional work is needed to develop hypotheses for candidacy and underlying control mechanisms. PMID:26363508

Efficient mineralization of antibiotic ciprofloxacin in acid aqueous medium by a novel photoelectro-Fenton process using a microwave discharge electrodeless lamp irradiation.

PubMed

Wang, Aimin; Zhang, Yanyu; Zhong, Huihui; Chen, Yu; Tian, Xiujun; Li, Desheng; Li, Jiuyi

2018-01-15

In this study, a novel photoelectro-Fenton (PEF) process using microwave discharge electrodeless lamp (MDEL) as a UV irradiation source was developed for the removal of antibiotic ciprofloxacin (CIP) in water. Comparative degradation of 200mgL -1 CIP was studied by direct MDEL photolysis, anodic oxidation (AO), AO in presence of electrogenerated H 2 O 2 (AO-H 2 O 2 ), AO-H 2 O 2 under MDEL irradiation (MDEL-AO-H 2 O 2 ), electro-Fenton (EF) and MDEL-PEF processes. Higher oxidation power was found in the sequence: MDEL photolysis < AO < AO-H 2 O 2 < MDEL-AO-H 2 O 2 < EF < MDEL-PEF. Effects of current density, pH, initial Fe 2+ concentration and initial CIP concentration on TOC removal in MDEL-PEF process were examined, and the optimal conditions were ascertained. The releases of three inorganic ions (F - , NH 4 + and NO 3 - ) and two carboxylic acids (oxalic and formic acids) were qualified. Seven aromatic intermediates mainly generated from hydroxylation, dealkylation and defluorination of CIP were detected by UPLC-QTOF-MS/MS technology. Therefore, plausible degradation sequences for CIP degradation in MDEL-PEF process including all detected products were proposed. Copyright © 2017 Elsevier B.V. All rights reserved.

Flat bases of invariant polynomials and P-matrices of E{sub 7} and E{sub 8}

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

Talamini, Vittorino

2010-02-15

Let G be a compact group of linear transformations of a Euclidean space V. The G-invariant C{sup {infinity}} functions can be expressed as C{sup {infinity}} functions of a finite basic set of G-invariant homogeneous polynomials, sometimes called an integrity basis. The mathematical description of the orbit space V/G depends on the integrity basis too: it is realized through polynomial equations and inequalities expressing rank and positive semidefiniteness conditions of the P-matrix, a real symmetric matrix determined by the integrity basis. The choice of the basic set of G-invariant homogeneous polynomials forming an integrity basis is not unique, so it ismore » not unique the mathematical description of the orbit space too. If G is an irreducible finite reflection group, Saito et al. [Commun. Algebra 8, 373 (1980)] characterized some special basic sets of G-invariant homogeneous polynomials that they called flat. They also found explicitly the flat basic sets of invariant homogeneous polynomials of all the irreducible finite reflection groups except of the two largest groups E{sub 7} and E{sub 8}. In this paper the flat basic sets of invariant homogeneous polynomials of E{sub 7} and E{sub 8} and the corresponding P-matrices are determined explicitly. Using the results here reported one is able to determine easily the P-matrices corresponding to any other integrity basis of E{sub 7} or E{sub 8}. From the P-matrices one may then write down the equations and inequalities defining the orbit spaces of E{sub 7} and E{sub 8} relatively to a flat basis or to any other integrity basis. The results here obtained may be employed concretely to study analytically the symmetry breaking in all theories where the symmetry group is one of the finite reflection groups E{sub 7} and E{sub 8} or one of the Lie groups E{sub 7} and E{sub 8} in their adjoint representations.« less

Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

The Effect of Seasonal Variability of Atlantic Water on the Arctic Sea Ice Cover

NASA Astrophysics Data System (ADS)

Ivanov, V. V.; Repina, I. A.

2018-01-01

Under the influence of global warming, the sea ice in the Arctic Ocean (AO) is expected to reduce with a transition toward a seasonal ice cover by the end of this century. A comparison of climate-model predictions with measurements shows that the actual rate of ice cover decay in the AO is higher than the predicted one. This paper argues that the rapid shrinking of the Arctic summer ice cover is due to its increased seasonality, while seasonal oscillations of the Atlantic origin water temperature create favorable conditions for the formation of negative anomalies in the ice-cover area in winter. The basis for this hypothesis is the fundamental possibility of the activation of positive feedback provided by a specific feature of the seasonal cycle of the inflowing Atlantic origin water and the peaking of temperature in the Nansen Basin in midwinter. The recently accelerated reduction in the summer ice cover in the AO leads to an increased accumulation of heat in the upper ocean layer during the summer season. The extra heat content of the upper ocean layer favors prerequisite conditions for winter thermohaline convection and the transfer of heat from the Atlantic water (AW) layer to the ice cover. This, in turn, contributes to further ice thinning and a decrease in ice concentration, accelerated melting in summer, and a greater accumulation of heat in the ocean by the end of the following summer. An important role is played by the seasonal variability of the temperature of AW, which forms on the border between the North European and Arctic basins. The phase of seasonal oscillation changes while the AW is moving through the Nansen Basin. As a result, the timing of temperature peak shifts from summer to winter, additionally contributing to enhanced ice melting in winter. The formulated theoretical concept is substantiated by a simplified mathematical model and comparison with observations.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

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

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Mammalian monoamine-oxidizing enzymes, with special reference to benzylamine oxidase in human tissues.

PubMed

Lewinsohn, R

1984-01-01

A review is presented of the monoamine-oxidizing enzymes with special reference to the activity of benzylamine oxidase (BzAO) in human tissues. Methods of study of amine oxidases, properties (chiefly of BzAO) and some problems concerning substrate and inhibitor specificity and multiple forms of monoamine oxidase (MAO) are surveyed. The substrate specificity of human plasma BzAO is compared with that of amine-oxidizing enzymes in plasma or serum of other species. Correlations of plasma BzAO and platelet MAO activity with clinical findings are discussed. The distribution of amine oxidase activities in solid human tissues is reviewed, in particular BzAO in blood vessels and richly-vascularized tissues, as well as kinetic constants and altered patterns of activity of BzAO in human atherosclerosis. Activities of the amine oxidases in non-vascular smooth muscle, in cultured cells, and in various tissues related to human gestation, are discussed. The present knowledge of BzAO is discussed in terms of its possible clinical relevance to several human disease states, and the importance of the enzyme in the human body.

Identification of the Niche and Phenotype of the First Human Hematopoietic Stem Cells

PubMed Central

Ivanovs, Andrejs; Rybtsov, Stanislav; Anderson, Richard A.; Turner, Marc L.; Medvinsky, Alexander

2014-01-01

Summary In various vertebrate species, the dorsal aorta (Ao) is the site of specification of adult hematopoietic stem cells (HSCs). It has been observed that the upregulation of essential hematopoietic transcription factors and the formation of specific intra-aortic hematopoietic cell clusters occur predominantly in the ventral domain of the Ao (AoV). In the mouse, the first HSCs emerge in the AoV. Here, we demonstrate that in the human embryo the first definitive HSCs also emerge asymmetrically and are localized to the AoV, which thus identifies a functional niche for developing human HSCs. Using magnetic cell separation and xenotransplantations, we show that the first human HSCs are CD34+VE-cadherin+CD45+C-KIT+THY-1+Endoglin+RUNX1+CD38−/loCD45RA−. This population harbors practically all committed hematopoietic progenitors and is underrepresented in the dorsal domain of the Ao (AoD) and urogenital ridges (UGRs). The present study provides a foundation for analysis of molecular mechanisms underpinning embryonic specification of human HSCs. PMID:24749070

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

NASA Astrophysics Data System (ADS)

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-01

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol-1. The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

PubMed

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-28

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol(-1). The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Orthonormal vector polynomials in a unit circle, Part I: Basis set derived from gradients of Zernike polynomials.

PubMed

Zhao, Chunyu; Burge, James H

2007-12-24

Zernike polynomials provide a well known, orthogonal set of scalar functions over a circular domain, and are commonly used to represent wavefront phase or surface irregularity. A related set of orthogonal functions is given here which represent vector quantities, such as mapping distortion or wavefront gradient. These functions are generated from gradients of Zernike polynomials, made orthonormal using the Gram- Schmidt technique. This set provides a complete basis for representing vector fields that can be defined as a gradient of some scalar function. It is then efficient to transform from the coefficients of the vector functions to the scalar Zernike polynomials that represent the function whose gradient was fit. These new vector functions have immediate application for fitting data from a Shack-Hartmann wavefront sensor or for fitting mapping distortion for optical testing. A subsequent paper gives an additional set of vector functions consisting only of rotational terms with zero divergence. The two sets together provide a complete basis that can represent all vector distributions in a circular domain.

AO Images of Asteroids, Inverting their Lightcurves, and SSA

DTIC Science & Technology

2008-09-01

telescopes, we have recently obtained images of Main- Belt asteroids with adaptive optics (AO) on the Keck-II 10 meter telescope, the world’s largest...telescopes, we have recently obtained images of Main- Belt asteroids with adaptive optics (AO) on the Keck-II 10 meter telescope, the world’s largest...AO Images of Asteroids , Inverting their Lightcurves, and SSA Jack Drummond a and Julian Christoub,c aStarfire Optical Range, Directed Energy

ARTS BETA testing report

NASA Technical Reports Server (NTRS)

Mccune, M. C.

1981-01-01

The advanced real time system (ARTS) was tested utilizing existing commercial system hardware and software which has been operating under advanced operating system (AOS) for several years in a multitasking, multiprocessing, and multiple computer environment. Experiences with ARTS in terms of compatibility with AOS, ease of transmission between AOS and ARTS, and functional areas of ARTS which were tested are discussed. Relative and absolute performance of ARTS versus AOS as measured in the system environment are also presented.

Host-guest interaction between Acridine orange molecules and AFI or CHA zeolite crystals

NASA Astrophysics Data System (ADS)

Chen, Yanping; Fu, Ling; Xu, Xintong; Li, Irene Ling; Ruan, Shuangchen; Jian, Dunliang; Zhai, Jianpang

2017-02-01

Acridine orange (AO) molecules were incorporated in AlPO4-5, SAPO-5 and SAPO-47 single crystals by vapor-phase diffusion method. Polarized absorption spectra show that AO molecules are well aligned by the one-dimensional channel systems of AlPO4-5 and SAPO-5 matrices. While the orientation of AO molecules in SAPO-47 crystals is diverse owing to the three-dimensional cage structure of chabazite (structure code CHA). The absorption peak and emission peak of AO/SAPO-5 blue shift compared with that of AO/AlPO4-5 because the channel environment changes from non-polar medium to polar medium when Si substituted in the framework of AlPO4-5. The greater blue shift in absorption band and emission band of AO/SAPO-47 are expected to originate from the polar channel medium and smaller channel size of SAPO-47.

Recombinant expression, purification, and characterization of an acyl-CoA binding protein from Aspergillus oryzae.

PubMed

Hao, Qing; Liu, Xiaoguang; Zhao, Guozhong; Jiang, Lu; Li, Ming; Zeng, Bin

2016-03-01

To characterize biochemically the lipid metabolism-regulating acyl-CoA binding protein (ACBP) from the industrially-important fungus Aspergillus oryzae. A full-length cDNA encoding a candidate ACBP from A. oryzae (AoACBP) was cloned and expressed in Escherichia coli as a maltose-binding protein (MBP) fusion protein. The MBP-AoACBP protein was purified by an amylose resin chromatography column. SDS-PAGE showed that MBP-AoACBP has an estimated molecular weight of 82 kDa. Microscale thermophoresis binding assay showed that the recombinant AoACBP displayed much greater affinity for palmitoyl-CoA (K d = 80 nM) than for myristoyl-CoA (K d = 510 nM), thus demonstrating the preference of AoACBP for long-chain acyl-CoA. The data support the identification of AoACBP as a long-chain ACBP in A. oryzae.

Adaptive Optics Technology for High-Resolution Retinal Imaging

PubMed Central

Lombardo, Marco; Serrao, Sebastiano; Devaney, Nicholas; Parravano, Mariacristina; Lombardo, Giuseppe

2013-01-01

Adaptive optics (AO) is a technology used to improve the performance of optical systems by reducing the effects of optical aberrations. The direct visualization of the photoreceptor cells, capillaries and nerve fiber bundles represents the major benefit of adding AO to retinal imaging. Adaptive optics is opening a new frontier for clinical research in ophthalmology, providing new information on the early pathological changes of the retinal microstructures in various retinal diseases. We have reviewed AO technology for retinal imaging, providing information on the core components of an AO retinal camera. The most commonly used wavefront sensing and correcting elements are discussed. Furthermore, we discuss current applications of AO imaging to a population of healthy adults and to the most frequent causes of blindness, including diabetic retinopathy, age-related macular degeneration and glaucoma. We conclude our work with a discussion on future clinical prospects for AO retinal imaging. PMID:23271600

MEMS- and LC-adaptive optics at the Naval Research Laboratory

NASA Astrophysics Data System (ADS)

Restaino, S. R.; Wilcox, C. C.; Martinez, T.; Andrews, J. R.; Santiago, F.; Payne, D. M.

2012-06-01

Adaptive Optics (AO) is an ensemble of techniques that aims at the remedial of the deleterious effects that the Earth's turbulent atmosphere induces on both imagery and signal gathering in real time. It has been over four decades since the first AO system was developed and tested. During this time important technological advances have changed profoundly the way that we think and develop AO systems. The use of Micro-Electro-Mechanical-Systems (MEMS) devices and Liquid Crystal Devices (LCD) has revolutionized these technologies making possible to go from very expensive, very large and power consuming systems to very compact and inexpensive systems. These changes have rendered AO systems useful and applicable in other fields ranging from medical imaging to industry. In this paper we will review the research efforts at the Naval research Laboratory (NRL) to develop AO systems based on both MEMs and LCD in order to produce more compact and light weight AO systems.

Requirements Modeling with the Aspect-oriented User Requirements Notation (AoURN): A Case Study

NASA Astrophysics Data System (ADS)

Mussbacher, Gunter; Amyot, Daniel; Araújo, João; Moreira, Ana

The User Requirements Notation (URN) is a recent ITU-T standard that supports requirements engineering activities. The Aspect-oriented URN (AoURN) adds aspect-oriented concepts to URN, creating a unified framework that allows for scenario-based, goal-oriented, and aspect-oriented modeling. AoURN is applied to the car crash crisis management system (CCCMS), modeling its functional and non-functional requirements (NFRs). AoURN generally models all use cases, NFRs, and stakeholders as individual concerns and provides general guidelines for concern identification. AoURN handles interactions between concerns, capturing their dependencies and conflicts as well as the resolutions. We present a qualitative comparison of aspect-oriented techniques for scenario-based and goal-oriented requirements engineering. An evaluation carried out based on the metrics adapted from literature and a task-based evaluation suggest that AoURN models are more scalable than URN models and exhibit better modularity, reusability, and maintainability.

Speckle statistics in adaptive optics images at visible wavelengths

NASA Astrophysics Data System (ADS)

Stangalini, Marco; Pedichini, Fernando; Ambrosino, Filippo; Centrone, Mauro; Del Moro, Dario

2016-07-01

Residual speckles in adaptive optics (AO) images represent a well known limitation to the achievement of the contrast needed for faint stellar companions detection. Speckles in AO imagery can be the result of either residual atmospheric aberrations, not corrected by the AO, or slowly evolving aberrations induced by the optical system. In this work we take advantage of new high temporal cadence (1 ms) data acquired by the SHARK forerunner experiment at the Large Binocular Telescope (LBT), to characterize the AO residual speckles at visible waveleghts. By means of an automatic identification of speckles, we study the main statistical properties of AO residuals. In addition, we also study the memory of the process, and thus the clearance time of the atmospheric aberrations, by using information Theory. These information are useful for increasing the realism of numerical simulations aimed at assessing the instrumental performances, and for the application of post-processing techniques on AO imagery.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Fatty acid profiles and antioxidants of organic and conventional milk from low- and high-input systems during outdoor period.

PubMed

Kusche, Daniel; Kuhnt, Katrin; Ruebesam, Karin; Rohrer, Carsten; Nierop, Andreas F M; Jahreis, Gerhard; Baars, Ton

2015-02-01

Intensification of organic dairy production leads to the question of whether the implementation of intensive feeding incorporating maize silage and concentrates is altering milk quality. Therefore the fatty acid (FA) and antioxidant (AO) profiles of milk on 24 farms divided into four system groups in three replications (n = 71) during the outdoor period were analyzed. In this system comparison, a differentiation of the system groups and the effects of the main system factors 'intensification level' (high-input versus low-input) and 'origin' (organic versus conventional) were evaluated in a multivariate statistical approach. Consistent differentiation of milk from the system groups due to feeding-related impacts was possible in general and on the basis of 15 markers. The prediction of the main system factors was based on four or five markers. The prediction of 'intensification level' was based mainly on CLA c9,t11 and C18:1 t11, whereas that of 'origin' was based on n-3 PUFA. It was possible to demonstrate consistent differences in the FA and AO profiles of organic and standard conventional milk samples. Highest concentrations of nutritionally beneficial compounds were found in the low-input organic system. Adapted grass-based feeding strategies including pasture offer the potential to produce a distinguishable organic milk product quality. © 2014 Society of Chemical Industry.

Simplified DFT methods for consistent structures and energies of large systems

NASA Astrophysics Data System (ADS)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

Agent of opportunity risk mitigation: people, engineering, and security efficacy.

PubMed

Graham, Margaret E; Tunik, Michael G; Farmer, Brenna M; Bendzans, Carly; McCrillis, Aileen M; Nelson, Lewis S; Portelli, Ian; Smith, Silas; Goldberg, Judith D; Zhang, Meng; Rosenberg, Sheldon D; Goldfrank, Lewis R

2010-12-01

Agents of opportunity (AO) are potentially harmful biological, chemical, radiological, and pharmaceutical substances commonly used for health care delivery and research. AOs are present in all academic medical centers (AMC), creating vulnerability in the health care sector; AO attributes and dissemination methods likely predict risk; and AMCs are inadequately secured against a purposeful AO dissemination, with limited budgets and competing priorities. We explored health care workers' perceptions of AMC security and the impact of those perceptions on AO risk. Qualitative methods (survey, interviews, and workshops) were used to collect opinions from staff working in a medical school and 4 AMC-affiliated hospitals concerning AOs and the risk to hospital infrastructure associated with their uncontrolled presence. Secondary to this goal, staff perception concerning security, or opinions about security behaviors of others, were extracted, analyzed, and grouped into themes. We provide a framework for depicting the interaction of staff behavior and access control engineering, including the tendency of staff to "defeat" inconvenient access controls. In addition, 8 security themes emerged: staff security behavior is a significant source of AO risk; the wide range of opinions about "open" front-door policies among AMC staff illustrates a disparity of perceptions about the need for security; interviewees expressed profound skepticism concerning the effectiveness of front-door access controls; an AO risk assessment requires reconsideration of the security levels historically assigned to areas such as the loading dock and central distribution sites, where many AOs are delivered and may remain unattended for substantial periods of time; researchers' view of AMC security is influenced by the ongoing debate within the scientific community about the wisdom of engaging in bioterrorism research; there was no agreement about which areas of the AMC should be subject to stronger access controls; security personnel play dual roles of security and customer service, creating the negative perception that neither role is done well; and budget was described as an important factor in explaining the state of security controls. We determined that AMCs seeking to reduce AO risk should assess their institutionally unique AO risks, understand staff security perceptions, and install access controls that are responsive to the staff's tendency to defeat them. The development of AO attribute fact sheets is desirable for AO risk assessment; new funding and administrative or legislative tools to improve AMC security are required; and security practices and methods that are convenient and effective should be engineered.

A practical radial basis function equalizer.

PubMed

Lee, J; Beach, C; Tepedelenlioglu, N

1999-01-01

A radial basis function (RBF) equalizer design process has been developed in which the number of basis function centers used is substantially fewer than conventionally required. The reduction of centers is accomplished in two-steps. First an algorithm is used to select a reduced set of centers that lie close to the decision boundary. Then the centers in this reduced set are grouped, and an average position is chosen to represent each group. Channel order and delay, which are determining factors in setting the initial number of centers, are estimated from regression analysis. In simulation studies, an RBF equalizer with more than 2000-to-1 reduction in centers performed as well as the RBF equalizer without reduction in centers, and better than a conventional linear equalizer.

OPERA, an automatic PSF reconstruction software for Shack-Hartmann AO systems: application to Altair

NASA Astrophysics Data System (ADS)

Jolissaint, Laurent; Veran, Jean-Pierre; Marino, Jose

2004-10-01

When doing high angular resolution imaging with adaptive optics (AO), it is of crucial importance to have an accurate knowledge of the point spread function associated with each observation. Applications are numerous: image contrast enhancement by deconvolution, improved photometry and astrometry, as well as real time AO performance evaluation. In this paper, we present our work on automatic PSF reconstruction based on control loop data, acquired simultaneously with the observation. This problem has already been solved for curvature AO systems. To adapt this method to another type of WFS, a specific analytical noise propagation model must be established. For the Shack-Hartmann WFS, we are able to derive a very accurate estimate of the noise on each slope measurement, based on the covariances of the WFS CCD pixel values in the corresponding sub-aperture. These covariances can be either derived off-line from telemetry data, or calculated by the AO computer during the acquisition. We present improved methods to determine 1) r0 from the DM drive commands, which includes an estimation of the outer scale L0 2) the contribution of the high spatial frequency component of the turbulent phase, which is not corrected by the AO system and is scaled by r0. This new method has been implemented in an IDL-based software called OPERA (Performance of Adaptive Optics). We have tested OPERA on Altair, the recently commissioned Gemini-North AO system, and present our preliminary results. We also summarize the AO data required to run OPERA on any other AO system.

VizieR Online Data Catalog: Robo-AO Kepler planetary candidate survey. II. (Baranec+, 2016)

NASA Astrophysics Data System (ADS)

Baranec, C.; Ziegler, C.; Law, N. M.; Morton, T.; Riddle, R.; Atkinson, D.; Schonhut, J.; Crepp, J.

2016-10-01

We selected targets that we had not previously observed from the KOI Catalog based on the Q1-Q12 Kepler data (Rowe et al. 2015, Cat. J/ApJS/217/16). These targets were added to the Robo-AO intelligent observing queue and observed during the summer of 2013. We obtained high angular resolution images of 956 Kepler planet candidate host stars with the Robo-AO robotic laser AOs system over the course of 19 nights between 2013 July 21 and 2013 October 25, detailed in Table5. We also include 13 images from 2012 (2012 July 16-September 13) that required additional confirmation of the KOI position in the Robo-AO field of view. All the observations were performed in a queue-scheduled mode in combination with other science programs using the Robo-AO autonomous laser AO system mounted on the robotic 1.5m telescope at Palomar Observatory (exposure time: 90s; observation wavelengths: 600-950nm; FWHM resolution: 0.12''-0.15''; field of view: 44''*44''; pixel scale: 43.1mas/pix; detector format: 10242 pixels; targets observed/hour: 20). We obtained images of 50 KOIs with the NIRC2 instrument behind the Keck II AO system that were previously observed with Robo-AO and had evidence of a companion. Observations were conducted on 2013 June 25, 2013 August 24 and 25, 2014 August 17, and 2015 July 25 in the K, Ks, or Kp filters, and in the narrow mode of NIRC2 (9.952mas/pixel). (4 data files).

East Asian winter temperature variation associated with the combined effects of AO and WP pattern

NASA Astrophysics Data System (ADS)

Park, Hye-Jin; Ahn, Joong-Bae

2016-04-01

The combined effects of the Arctic Oscillation (AO) and Western Pacific (WP) teleconnection pattern on the East Asian winter monsoon (EAWM) over the last 56 years (1958/59-2013/2014) were investigated using NCEP/NCAR reanalysis data (Park and Ahn, 2015). The study results revealed that the effect of the AO on winter temperature in East Asia could be changed depending on the phases of the WP pattern in the North Pacific. The negative relationship between the EAWM and the AO increased when the AO and WP were in-phase with each other. Hence, when winter negative (positive) AO was accompanied by negative (positive) WP, negative (positive) temperature anomalies were dominant across the entire East Asia region. Conversely, when the AO and WP were of-of-phase, the winter temperature anomaly in East Asia did not show distinct changes. Furthermore, from the perspective of stationary planetary waves, the zonal wavenumber-2 patterns of sea level pressure and geopotential height at 500hPa circulation strengthened when the AO and WP were in-phase but were not significant for the out-of-phase condition. It explained the possible mechanism of the combined effects of the AO and WP on the circulation related to EAWM. Reference Park, H.-J., and J.-B. Ahn (2015) Combined effect of the Arctic Oscillation and the Western Pacific pattern on East Asia winter temperature, Clim. Dyn. DOI:10.1007/s00382-015-2763-2. Acknowledgements This work was funded by the Korea Meteorological Administration Research and Development Program under grant KMIPA2015-2081.

Anodic Oxidation in Aluminum Electrode by Using Hydrated Amorphous Aluminum Oxide Film as Solid Electrolyte under High Electric Field.

PubMed

Yao, Manwen; Chen, Jianwen; Su, Zhen; Peng, Yong; Zou, Pei; Yao, Xi

2016-05-04

Dense and nonporous amorphous aluminum oxide (AmAO) film was deposited onto platinized silicon substrate by sol-gel and spin coating technology. The evaporated aluminum film was deposited onto the AmAO film as top electrode. The hydrated AmAO film was utilized as a solid electrolyte for anodic oxidation of the aluminum electrode (Al) film under high electric field. The hydrated AmAO film was a high efficiency electrolyte, where a 45 nm thick Al film was anodized completely on a 210 nm thick hydrated AmAO film. The current-voltage (I-V) characteristics and breakdown phenomena of a dry and hydrated 210 nm thick AmAO film with a 150 nm thick Al electrode pad were studied in this work. Breakdown voltage of the dry and hydrated 210 nm thick AmAO film were 85 ± 3 V (405 ± 14 MV m(-1)) and 160 ± 5 V (762 ± 24 MV m(-1)), respectively. The breakdown voltage of the hydrated AmAO film increased about twice, owing to the self-healing behavior (anodic oxidation reaction). As an intuitive phenomenon of the self-healing behavior, priority anodic oxidation phenomena was observed in a 210 nm thick hydrated AmAO film with a 65 nm thick Al electrode pad. The results suggested that self-healing behavior (anodic oxidation reaction) was occurring nearby the defect regions of the films during I-V test. It was an effective electrical self-healing method, which would be able to extend to many other simple and complex oxide dielectrics and various composite structures.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin -{1/2} Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-03-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin-1/2 Chain Model

NASA Astrophysics Data System (ADS)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-06-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5 D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Investigation of the confocal wavefront sensor and its application to biological microscopy.

PubMed

Shaw, Michael; O'Holleran, Kevin; Paterson, Carl

2013-08-12

Wavefront sensing in the presence of background light sources is complicated by the need to restrict the effective depth of field of the wavefront sensor. This problem is particularly significant in direct wavefront sensing adaptive optic (AO) schemes for correcting imaging aberrations in biological microscopy. In this paper we investigate how a confocal pinhole can be used to reject out of focus light whilst still allowing effective wavefront sensing. Using a scaled set of phase screens with statistical properties derived from measurements of wavefront aberrations induced by C. elegans specimens, we investigate and quantify how the size of the pinhole and the aberration amplitude affect the transmitted wavefront. We suggest a lower bound for the pinhole size for a given aberration strength and quantify the optical sectioning provided by the system. For our measured aberration data we find that a pinhole of size approximately 3 Airy units represents a good compromise, allowing effective transmission of the wavefront and thin optical sections. Finally, we discuss some of the practical implications of confocal wavefront sensing for AO systems in microscopy.

The Robo-AO KOI survey: laser adaptive optics imaging of every Kepler exoplanet candidate

NASA Astrophysics Data System (ADS)

Ziegler, Carl; Law, Nicholas M.; Baranec, Christoph; Morton, Tim; Riddle, Reed; Atkinson, Dani; Nofi, Larissa

2016-07-01

The Robo-AO Kepler Planetary Candidate Survey is observing every Kepler planet candidate host star (KOI) with laser adaptive optics imaging to hunt for blended nearby stars which may be physically associated companions. With the unparalleled efficiency provided by the first fully robotic adaptive optics system, we perform the critical search for nearby stars (0.15" to 4.0" separation with contrasts up to 6 magnitudes) that dilute the observed planetary transit signal, contributing to inaccurate planetary characteristics or astrophysical false positives. We present 3313 high resolution observations of Kepler planetary hosts from 2012-2015, discovering 479 nearby stars. We measure an overall nearby star probability rate of 14.5+/-0.8%. With this large data set, we are uniquely able to explore broad correlations between multiple star systems and the properties of the planets which they host, providing insight into the formation and evolution of planetary systems in our galaxy. Several KOIs of particular interest will be discussed, including possible quadruple star systems hosting planets and updated properties for possible rocky planets orbiting with in their star's habitable zone.

Intracavity KTP optical parametric oscillator driven by a KLM Nd:GGG laser with a single AO modulator

NASA Astrophysics Data System (ADS)

Chu, Hongwei; Zhao, Shengzhi; Yang, Kejian; Zhao, Jia; Li, Yufei; Li, Tao; Li, Guiqiu; Li, Dechun; Qiao, Wenchao

2015-05-01

An intracavity KTiOPO4 (KTP) optical parametric oscillator (OPO) pumped by a Kerr lens mode-locking (KLM) Nd:GGG laser near 1062 nm with a single AO modulator was realized for the first time. The mode-locking pulses of the signal wave were obtained with a short duration of subnanosecond and a repetition rate of several kilohertz (kHz). Under a diode pump power of 8.25 W, a maximum output power of 104 mW at signal wavelength near 1569 nm was obtained at a repetition rate of 2 kHz. The highest pulse energy and peak power were estimated to be 80 μJ and 102 kW at a repetition rate of 1 kHz, respectively. The shortest pulse duration was measured to be 749 ps. By considering the Gaussian spatial distribution of the photon density and the Kerr-lens effect in the gain medium, a set of the coupled rate equations for QML intracavity optical parametric oscillator are given and the numerical simulations are basically fitted with the experimental results.

Multiphoton imaging microscopy at deeper layers with adaptive optics control of spherical aberration.

PubMed

Bueno, Juan M; Skorsetz, Martin; Palacios, Raquel; Gualda, Emilio J; Artal, Pablo

2014-01-01

Despite the inherent confocality and optical sectioning capabilities of multiphoton microscopy, three-dimensional (3-D) imaging of thick samples is limited by the specimen-induced aberrations. The combination of immersion objectives and sensorless adaptive optics (AO) techniques has been suggested to overcome this difficulty. However, a complex plane-by-plane correction of aberrations is required, and its performance depends on a set of image-based merit functions. We propose here an alternative approach to increase penetration depth in 3-D multiphoton microscopy imaging. It is based on the manipulation of the spherical aberration (SA) of the incident beam with an AO device while performing fast tomographic multiphoton imaging. When inducing SA, the image quality at best focus is reduced; however, better quality images are obtained from deeper planes within the sample. This is a compromise that enables registration of improved 3-D multiphoton images using nonimmersion objectives. Examples on ocular tissues and nonbiological samples providing different types of nonlinear signal are presented. The implementation of this technique in a future clinical instrument might provide a better visualization of corneal structures in living eyes.

Experimental results for correlation-based wavefront sensing

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

Poyneer, L A; Palmer, D W; LaFortune, K N

2005-07-01

Correlation wave-front sensing can improve Adaptive Optics (AO) system performance in two keys areas. For point-source-based AO systems, Correlation is more accurate, more robust to changing conditions and provides lower noise than a centroiding algorithm. Experimental results from the Lick AO system and the SSHCL laser AO system confirm this. For remote imaging, Correlation enables the use of extended objects for wave-front sensing. Results from short horizontal-path experiments will show algorithm properties and requirements.

Ascending aorta dilatation in patients with bicuspid aortic valve stenosis: a prospective CMR study.

PubMed

Rossi, Alexia; van der Linde, Denise; Yap, Sing Chien; Lapinskas, Thomas; Kirschbaum, Sharon; Springeling, Tirza; Witsenburg, Maarten; Cuypers, Judith; Moelker, Adriaan; Krestin, Gabriel P; van Dijk, Arie; Johnson, Mark; van Geuns, Robert-Jan; Roos-Hesselink, Jolien W

2013-03-01

The aim of this study was to evaluate the natural progression of aortic dilatation and its association with aortic valve stenosis (AoS) in patients with bicuspid aortic valve (BAV). Prospective study of aorta dilatation in patients with BAV and AoS using cardiac magnetic resonance (CMR). Aortic root, ascending aorta, aortic peak velocity, left ventricular systolic and diastolic function and mass were assessed at baseline and at 3-year follow-up. Of the 33 enrolled patients, 5 needed surgery, while 28 patients (17 male; mean age: 31 ± 8 years) completed the study. Aortic diameters significantly increased at the aortic annulus, sinus of Valsalva and tubular ascending aorta levels (P < 0.050). The number of patients with dilated tubular ascending aortas increased from 32 % to 43 %. No significant increase in sino-tubular junction diameter was observed. Aortic peak velocity, ejection fraction and myocardial mass significantly increased while the early/late filling ratio significantly decreased at follow-up (P < 0.050). The progression rate of the ascending aorta diameter correlated weakly with the aortic peak velocity at baseline (R (2) = 0.16, P = 0.040). BAV patients with AoS showed a progressive increase of aortic diameters with maximal expression at the level of the tubular ascending aorta. The progression of aortic dilatation correlated weakly with the severity of AoS.

Acridine Orange as a Novel Photosensitizer for Photodynamic Therapy in Glioblastoma.

PubMed

Osman, Hany; Elsahy, Deena; Saadatzadeh, M Reza; Pollok, Karen E; Yocom, Steven; Hattab, Eyas M; Georges, Joseph; Cohen-Gadol, Aaron A

2018-06-01

Photodynamic therapy combines the effects of a chemical agent with the physical energy from light or radiation to result in lysis of cells. Acridine orange (AO) is a molecule with fluorescence properties that has been demonstrated to possess photosensitizing properties. The objective of this study was to investigate the photodynamic effect of AO on glioblastoma cell viability and growth. Glioblastoma cells (N = 8000 cells/well at 0 hours) were exposed to AO followed by white unfiltered light-emitting diode light. Cultures were exposed to either 10 or 30 minutes of light. The cell number per well was determined at 0, 24, 48, and 72 hours after exposure. A dramatic cytocidal effect of AO after exposure to 10 minutes of white light was observed. There was almost complete eradication of glioblastoma cells over a 72-hour period. Although AO or light alone exhibited some effect on cell growth, it was not as pronounced as the combination of AO and light. This is the first study to our knowledge to demonstrate the photodynamic effect of AO in glioblastoma cells. These data support the need for further studies to characterize and evaluate whether this striking cytotoxic effect can be achieved in vivo. The combination of AO and exposure to white unfiltered light-emitting diode light may have potential future applications in management of glioblastoma. Copyright © 2018 Elsevier Inc. All rights reserved.

[Degradation of Acid Orange 7 with Persulfate Activated by Silver Loaded Granular Activated Carbon].

PubMed

Wang, Zhong-ming; Huang, Tian-yin; Chen, Jia-bin; Li, Wen-wei; Zhang, Li-ming

2015-11-01

Granular activated carbon with silver loaded as activator (Ag/GAC) was prepared using impregnation method. N2 adsorption, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) were adopted to characterize the Ag/GAC, showing that silver was successfully loaded on granular activated carbon. The oxidation degradation of acid orange 7 (AO7) by the Ag/GAC activated by persulfate (PS) was investigated at ambient temperature. The influences of factors such as Ag loading, PS or Ag/GAC dosages and initial pH on the degradation of AO7 were evaluated. The results demonstrated that the degradation rate of AO7 could reach more than 95.0% after 180 min when the Ag loading content, PS/AO7 molar ratio, the Ag/GAC dosage were 12.7 mg x g(-1), 120: 1, 1.0 g x L(-1), respectively. The initial pH had significant effect on the AO7 degradation, with pH 5.0 as the optimal pH for the degradation of AO7. The possible degradation pathway was proposed for the AO7 degradation by using UV-visible spectroscopy and gas chromatography-mass spectrometry (GG/MS). The azo bond and naphthalene ring in the AO7 were destroyed during the degradation, with phthalic acid and acetophenone as the main degradation products.

Friction testing of a new ligature

NASA Astrophysics Data System (ADS)

Mantel, Alison R.

Objective. To determine if American Orthodontics' (AO) new, experimental ligature demonstrates less friction in vitro when compared to four other ligatures on the market. Methods. Four brackets were mounted on a custom metal fixture allowing an 0.018-in stainless steel wire attached to an opposite fixture with one bracket to be passively centered in the bracket slot. The wire was ligated to the bracket using one of five types of ligatures including the low friction test ligatures (AO), conventional ligatures (AO), Sili-Ties(TM) Silicone Infused Ties (GAC), SynergyRTM Low-Friction Ligatures (RMO), and SuperSlick ligatures (TP Orthodontics). Resistance to sliding was measured over a 7 mm sliding distance using a universal testing machine (Instron) with a 50 Newton load cell and a crosshead speed of 5 mm/min. The initial resistance to sliding (static) was determined by the peak force needed to initiate movement and the kinetic resistance to sliding was taken as the force at 5 mm of wire/bracket sliding. Fifteen unique tests were run for each ligature group in both dry and wet (saliva soaked for 24 hours with one drop prior to testing) conditions. Results. In the dry state, the SuperSlick ligature demonstrated more static friction than all of the other ligatures, while SuperSlick and Sili-Ties demonstrated more kinetic friction than the AO conventional, AO experimental and Synergy ligatures. In the wet condition, SuperSlick and the AO experimental ligature demonstrated the least static friction, followed by the AO conventional and Sili-Ties. The most static friction was observed with the Synergy ligatures. In the wet condition, the SuperSlick, AO experimental and AO conventional exhibited less kinetic friction than the Sili-Ties and Synergy ligatures. Conclusions. AO's experimental ligature exhibits less friction in the wet state than conventional ligatures, Sili-Ties and Synergy and is comparable to the SuperSlick ligature. These preliminary results suggest that the AO experimental ligature and the SuperSlick ligature create less friction, but direct conclusions regarding in vivo performance cannot be made and randomized controlled clinical trials are needed to determine if these ligatures have clinical significance in treatment efficiency.

Cotton Ascorbate Oxidase Promotes Cell Growth in Cultured Tobacco Bright Yellow-2 Cells through Generation of Apoplast Oxidation

PubMed Central

Li, Rong; Xin, Shan; Tao, Chengcheng; Jin, Xiang; Li, Hongbin

2017-01-01

Ascorbate oxidase (AO) plays an important role in cell growth through the modulation of reduction/oxidation (redox) control of the apoplast. Here, a cotton (Gossypium hirsutum) apoplastic ascorbate oxidase gene (GhAO1) was obtained from fast elongating fiber tissues. GhAO1 belongs to the multicopper oxidase (MCO) family and includes a signal peptide and several transmembrane regions. Analyses of quantitative real-time polymerase chain reaction (QRT-PCR) and enzyme activity showed that GhAO1 was expressed abundantly in 15-day post-anthesis (dpa) wild-type (WT) fibers in comparison with fuzzless-lintless (fl) mutant ovules. Subcellular distribution analysis in onion cells demonstrated that GhAO1 is localized in the cell wall. In transgenic tobacco bright yellow-2 (BY-2) cells with ectopic overexpression of GhAO1, the enhancement of cell growth with 1.52-fold increase in length versus controls was indicated, as well as the enrichment of both total ascorbate in whole-cells and dehydroascorbate acid (DHA) in apoplasts. In addition, promoted activities of AO and monodehydroascorbate reductase (MDAR) in apoplasts and dehydroascorbate reductase (DHAR) in whole-cells were displayed in transgenic tobacco BY-2 cells. Accumulation of H2O2, and influenced expressions of Ca2+ channel genes with the activation of NtMPK9 and NtCPK5 and the suppression of NtTPC1B were also demonstrated in transgenic tobacco BY-2 cells. Finally, significant induced expression of the tobacco NtAO gene in WT BY-2 cells under indole-3-acetic acid (IAA) treatment appeared; however, the sensitivity of the NtAO gene expression to IAA disappeared in transgenic BY-2 cells, revealing that the regulated expression of the AO gene is under the control of IAA. Taken together, these results provide evidence that GhAO1 plays an important role in fiber cell elongation and may promote cell growth by generating the oxidation of apoplasts, via the auxin-mediated signaling pathway. PMID:28644407

Ambient occlusion - A powerful algorithm to segment shell and skeletal intrapores in computed tomography data

NASA Astrophysics Data System (ADS)

Titschack, J.; Baum, D.; Matsuyama, K.; Boos, K.; Färber, C.; Kahl, W.-A.; Ehrig, K.; Meinel, D.; Soriano, C.; Stock, S. R.

2018-06-01

During the last decades, X-ray (micro-)computed tomography has gained increasing attention for the description of porous skeletal and shell structures of various organism groups. However, their quantitative analysis is often hampered by the difficulty to discriminate cavities and pores within the object from the surrounding region. Herein, we test the ambient occlusion (AO) algorithm and newly implemented optimisations for the segmentation of cavities (implemented in the software Amira). The segmentation accuracy is evaluated as a function of (i) changes in the ray length input variable, and (ii) the usage of AO (scalar) field and other AO-derived (scalar) fields. The results clearly indicate that the AO field itself outperforms all other AO-derived fields in terms of segmentation accuracy and robustness against variations in the ray length input variable. The newly implemented optimisations improved the AO field-based segmentation only slightly, while the segmentations based on the AO-derived fields improved considerably. Additionally, we evaluated the potential of the AO field and AO-derived fields for the separation and classification of cavities as well as skeletal structures by comparing them with commonly used distance-map-based segmentations. For this, we tested the zooid separation within a bryozoan colony, the stereom classification of an ophiuroid tooth, the separation of bioerosion traces within a marble block and the calice (central cavity)-pore separation within a dendrophyllid coral. The obtained results clearly indicate that the ideal input field depends on the three-dimensional morphology of the object of interest. The segmentations based on the AO-derived fields often provided cavity separations and skeleton classifications that were superior to or impossible to obtain with commonly used distance-map-based segmentations. The combined usage of various AO-derived fields by supervised or unsupervised segmentation algorithms might provide a promising target for future research to further improve the results for this kind of high-end data segmentation and classification. Furthermore, the application of the developed segmentation algorithm is not restricted to X-ray (micro-)computed tomographic data but may potentially be useful for the segmentation of 3D volume data from other sources.

Effects of atomic oxygen on titanium dioxide thin film

NASA Astrophysics Data System (ADS)

Shimosako, Naoki; Hara, Yukihiro; Shimazaki, Kazunori; Miyazaki, Eiji; Sakama, Hiroshi

2018-05-01

In low earth orbit (LEO), atomic oxygen (AO) has shown to cause degradation of organic materials used in spacecrafts. Similar to other metal oxides such as SiO2, Al2O3 and ITO, TiO2 has potential to protect organic materials. In this study, the anatese-type TiO2 thin films were fabricated by a sol-gel method and irradiated with AO. The properties of TiO2 were compared using mass change, scanning electron microscope (SEM), atomic force microscope (AFM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), transmittance spectra and photocatalytic activity before and after AO irradiation. The results indicate that TiO2 film was hardly eroded and resistant against AO degradation. AO was shown to affects only the surface of a TiO2 film and not the bulk. Upon AO irradiation, the TiO2 films were slightly oxidized. However, these changes were very small. Photocatalytic activity of TiO2 was still maintained in spite of slight decrease upon AO irradiation, which demonstrated that TiO2 thin films are promising for elimination of contaminations outgassed from a spacecraft's materials.

Anaerobic digestion of amine-oxide-based surfactants: biodegradation kinetics and inhibitory effects.

PubMed

Ríos, Francisco; Lechuga, Manuela; Fernández-Arteaga, Alejandro; Jurado, Encarnación; Fernández-Serrano, Mercedes

2017-08-01

Recently, anaerobic degradation has become a prevalent alternative for the treatment of wastewater and activated sludge. Consequently, the anaerobic biodegradability of recalcitrant compounds such as some surfactants require a thorough study to avoid their presence in the environment. In this work, the anaerobic biodegradation of amine-oxide-based surfactants, which are toxic to several organisms, was studied by measuring of the biogas production in digested sludge. Three amine-oxide-based surfactants with structural differences in their hydrophobic alkyl chain were tested: Lauramine oxide (AO-R 12 ), Myristamine oxide (AO-R 14 ) and Cocamidopropylamine oxide (AO-cocoamido). Results show that AO-R 12 and AO-R 14 inhibit biogas production, inhibition percentages were around 90%. AO-cocoamido did not cause inhibition and it was biodegraded until reaching a percentage of 60.8%. Otherwise, we fitted the production of biogas to two kinetic models, to a pseudo first-order model and to a logistic model. Production of biogas during the anaerobic biodegradation of AO-cocoamido was pretty good adjusted to the logistics model. Kinetic parameters were also determined. This modelling is useful to predict their behaviour in wastewater treatment plants and under anaerobic conditions in the environment.

Waffle mode error in the AEOS adaptive optics point-spread function

NASA Astrophysics Data System (ADS)

Makidon, Russell B.; Sivaramakrishnan, Anand; Roberts, Lewis C., Jr.; Oppenheimer, Ben R.; Graham, James R.

2003-02-01

Adaptive optics (AO) systems have improved astronomical imaging capabilities significantly over the last decade, and have the potential to revolutionize the kinds of science done with 4-5m class ground-based telescopes. However, provided sufficient detailed study and analysis, existing AO systems can be improved beyond their original specified error budgets. Indeed, modeling AO systems has been a major activity in the past decade: sources of noise in the atmosphere and the wavefront sensing WFS) control loop have received a great deal of attention, and many detailed and sophisticated control-theoretic and numerical models predicting AO performance are already in existence. However, in terms of AO system performance improvements, wavefront reconstruction (WFR) and wavefront calibration techniques have commanded relatively little attention. We elucidate the nature of some of these reconstruction problems, and demonstrate their existence in data from the AEOS AO system. We simulate the AO correction of AEOS in the I-band, and show that the magnitude of the `waffle mode' error in the AEOS reconstructor is considerably larger than expected. We suggest ways of reducing the magnitude of this error, and, in doing so, open up ways of understanding how wavefront reconstruction might handle bad actuators and partially-illuminated WFS subapertures.

Control algorithms and applications of the wavefront sensorless adaptive optics

NASA Astrophysics Data System (ADS)

Ma, Liang; Wang, Bin; Zhou, Yuanshen; Yang, Huizhen

2017-10-01

Compared with the conventional adaptive optics (AO) system, the wavefront sensorless (WFSless) AO system need not to measure the wavefront and reconstruct it. It is simpler than the conventional AO in system architecture and can be applied to the complex conditions. Based on the analysis of principle and system model of the WFSless AO system, wavefront correction methods of the WFSless AO system were divided into two categories: model-free-based and model-based control algorithms. The WFSless AO system based on model-free-based control algorithms commonly considers the performance metric as a function of the control parameters and then uses certain control algorithm to improve the performance metric. The model-based control algorithms include modal control algorithms, nonlinear control algorithms and control algorithms based on geometrical optics. Based on the brief description of above typical control algorithms, hybrid methods combining the model-free-based control algorithm with the model-based control algorithm were generalized. Additionally, characteristics of various control algorithms were compared and analyzed. We also discussed the extensive applications of WFSless AO system in free space optical communication (FSO), retinal imaging in the human eye, confocal microscope, coherent beam combination (CBC) techniques and extended objects.

Analysis of mirror neuron system activation during action observation alone and action observation with motor imagery tasks.

PubMed

Cengiz, Bülent; Vurallı, Doğa; Zinnuroğlu, Murat; Bayer, Gözde; Golmohammadzadeh, Hassan; Günendi, Zafer; Turgut, Ali Emre; İrfanoğlu, Bülent; Arıkan, Kutluk Bilge

2018-02-01

This study aimed to explore the relationship between action observation (AO)-related corticomotor excitability changes and phases of observed action and to explore the effects of pure AO and concurrent AO and motor imagery (MI) state on corticomotor excitability using TMS. It was also investigated whether the mirror neuron system activity is muscle-specific. Fourteen healthy volunteers were enrolled in the study. EMG recordings were taken from the right first dorsal interosseous and the abductor digiti minimi muscles. There was a significant main effect of TMS timing (after the beginning of the movement, at the beginning of motor output state, and during black screen) on the mean motor evoked potential (MEP) amplitude. Mean MEP amplitudes for AO combined with MI were significantly higher than pure AO session. There was a significant interaction between session and TMS timing. There was no significant main effect of muscle on MEP amplitude. The results indicate that corticomotor excitability is modulated by different phases of the observed motor movement and this modulation is not muscle-specific. Simultaneous MI and AO enhance corticomotor excitability significantly compared to pure AO.

Effectiveness of platelet-rich fibrin in the management of pain and delayed wound healing associated with established alveolar osteitis (dry socket).

PubMed

Sharma, Ashish; Aggarwal, Nimish; Rastogi, Sanjay; Choudhury, Rupshikha; Tripathi, Siddhi

2017-01-01

To assess the efficacy of platelet-rich fibrin (PRF) on the pain and healing of the extraction socket related with established alveolar osteitis (dry socket, AO) after the removal of maxillary and mandibular molars. One hundred consecutive adult patients with age group ranging from 18 to 40 years along with established dry socket after maxillary and mandibular molar extractions who have not received any treatment for the same were included in this single-arm clinical trial. PRF was placed in the maxillary and mandibular molar extraction sockets after adequate irrigation of the socket. All the patients evaluated for the various study variables which include pain, degree of inflammation, and healthy granulation tissue formation (wound healing) at the 1 st , 3 rd , 7 th , and 14 th post-PRF placement day in the alveolar socket. Data were analyzed using Shapiro-Wilk's test, Chi-square test and/or Student's t -test, Friedman's test, Wilcoxon signed-rank test, and Bonferroni test, with the significance level set at P < 0.05. There was significant reduction in pain associated with AO at the 3 rd and 7 th post-PRF placement day in the extraction socket along with mark decrease in the degree of inflammation at the 3 rd post-PRF placement day, and there was better wound healing by the end of the 2 nd week. The use of PRF in this clinical trial illustrates the promising results in terms of reduced pain and better healing in the patients with sustained AO.

Linear dependence between the wavefront gradient and the masked intensity for the point source with a CCD sensor

NASA Astrophysics Data System (ADS)

Yang, Huizhen; Ma, Liang; Wang, Bin

2018-01-01

In contrast to the conventional adaptive optics (AO) system, the wavefront sensorless (WFSless) AO system doesn't need a WFS to measure the wavefront aberrations. It is simpler than the conventional AO in system architecture and can be applied to the complex conditions. The model-based WFSless system has a great potential in real-time correction applications because of its fast convergence. The control algorithm of the model-based WFSless system is based on an important theory result that is the linear relation between the Mean-Square Gradient (MSG) magnitude of the wavefront aberration and the second moment of the masked intensity distribution in the focal plane (also called as Masked Detector Signal-MDS). The linear dependence between MSG and MDS for the point source imaging with a CCD sensor will be discussed from theory and simulation in this paper. The theory relationship between MSG and MDS is given based on our previous work. To verify the linear relation for the point source, we set up an imaging model under atmospheric turbulence. Additionally, the value of MDS will be deviate from that of theory because of the noise of detector and further the deviation will affect the correction effect. The theory results under noise will be obtained through theoretical derivation and then the linear relation between MDS and MDS under noise will be discussed through the imaging model. Results show the linear relation between MDS and MDS under noise is also maintained well, which provides a theoretical support to applications of the model-based WFSless system.

Calibration results using highly aberrated images for aligning the JWST instruments to the telescope

NASA Astrophysics Data System (ADS)

Smith, Koby Z.; Acton, D. Scott; Gallagher, Ben B.; Knight, J. Scott; Dean, Bruce H.; Jurling, Alden S.; Zielinski, Thomas P.

2016-07-01

The James Webb Space Telescope (JWST) project is an international collaboration led by NASA's Goddard Space Flight Center (GSFC) in Greenbelt, MD. JWST is NASA's flagship observatory that will operate nearly a million miles away from Earth at the L2 Lagrange point. JWST's optical design is a three-mirror anastigmat with four main optical components; 1) the eighteen Primary Mirror Segment Assemblies (PMSA), 2) a single Secondary Mirror Assembly (SMA), 3) an Aft-Optics Subsystem (AOS) consisting of a Tertiary Mirror and Fine Steering Mirror, and 4) an Integrated Science Instrument Module consisting of the various instruments for JWST. JWST's optical system has been designed to accommodate a significant amount of alignment capability and risk with the PMSAs and SMA having rigid body motion available on-orbit just for alignment purposes. However, the Aft-Optics Subsystem (AOS) and Integrated Science Instrument Module (ISIM) are essentially fixed optical subsystems within JWST, and therefore the cryogenic alignment of the AOS to the ISIM is critical to the optical performance and mission success of JWST. In support of this cryogenic alignment of the AOS to ISIM, an array of fiber optic sources, known as the AOS Source Plate Assembly (ASPA), are placed near the intermediate image location of JWST (between the secondary and tertiary mirrors) during thermal vacuum ground-test operations. The AOS produces images of the ASPA fiber optic sources at the JWST focal surface location, where they are captured by the various science instruments. In this manner, the AOS provides an optical yardstick by which the instruments within ISIM can evaluate their relative positions to and the alignment of the AOS to ISIM can be quantified. However, since the ASPA is located at the intermediate image location of the JWST three-mirror anastigmat design, the images of these fiber optic sources produced by the AOS are highly aberrated with approximately 2-3μm RMS wavefront error consisting mostly of 3rd-order astigmatism and coma. This is because the elliptical tertiary mirror of the AOS is used off of its ideal foci locations without the compensating wavefront effects of the JWST primary and secondary mirrors. Therefore, the PSFs created are highly asymmetric with relatively complex structure and the centroid and encircled energy analyses traditionally used to locate images are not sufficient for ensuring the AOS to ISIM alignment. A novel approach combining phase retrieval and spatial metrology was developed to both locate the images with respect to the AOS and provide calibration information for eventual AOS to ISIM alignment verification. During final JWST OTE and ISIM (OTIS) testing, only a single thru-focus image will be collected by the instruments. Therefore, tools and processes were developed to perform single-image phase retrieval on these highly aberrated images such that any single image of the ASPA source can provide calibrated knowledge of the instruments' position relative to the AOS. This paper discusses the results of the methodology, hardware, and calibration performed to ensure that the AOS and ISIM are aligned within their respective tolerances at JWST OTIS testing.

Cost study : before, during and after AOS implementation (October 1996 - May 1999)

DOT National Transportation Integrated Search

This study compared AATA operating costs over two different time periods: before and during AOS installation. While neither additional operating costs nor operating costs savings were traceable to AOS at this time, the implications of this report, wh...

Influence of Atomic Oxygen Exposure on Friction Behavior of 321 Stainless Steel

NASA Astrophysics Data System (ADS)

Liu, Y.; Yang, J.; Ye, Z.; Dong, S.; Zhang, L.; Zhang, Z.

Atomic oxygen (AO) exposure testing has been conducted on a 321 stainless steel rolled 1 mm thick sheet to simulate the effect of AO environment on steel in low Earth orbit (LEO). An atomic oxygen exposure facility was employed to carry out AO experiments with the fluence up to ~1021 atom/cm2. The AO exposed specimens were evaluated in air at room temperature using a nanoindenter and a tribological system. The exposed surfaces were analyzed usign XPS technique.

Dimensional analysis using toric ideals: primitive invariants.

PubMed

Atherton, Mark A; Bates, Ronald A; Wynn, Henry P

2014-01-01

Classical dimensional analysis in its original form starts by expressing the units for derived quantities, such as force, in terms of power products of basic units [Formula: see text] etc. This suggests the use of toric ideal theory from algebraic geometry. Within this the Graver basis provides a unique primitive basis in a well-defined sense, which typically has more terms than the standard Buckingham approach. Some textbook examples are revisited and the full set of primitive invariants found. First, a worked example based on convection is introduced to recall the Buckingham method, but using computer algebra to obtain an integer [Formula: see text] matrix from the initial integer [Formula: see text] matrix holding the exponents for the derived quantities. The [Formula: see text] matrix defines the dimensionless variables. But, rather than this integer linear algebra approach it is shown how, by staying with the power product representation, the full set of invariants (dimensionless groups) is obtained directly from the toric ideal defined by [Formula: see text]. One candidate for the set of invariants is a simple basis of the toric ideal. This, although larger than the rank of [Formula: see text], is typically not unique. However, the alternative Graver basis is unique and defines a maximal set of invariants, which are primitive in a simple sense. In addition to the running example four examples are taken from: a windmill, convection, electrodynamics and the hydrogen atom. The method reveals some named invariants. A selection of computer algebra packages is used to show the considerable ease with which both a simple basis and a Graver basis can be found.

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

50 CFR 403.04 - Determinations and hearings under section 109(c) of the MMPA.

Code of Federal Regulations, 2010 CFR

2010-10-01

... management program the state must provide for a process, consistent with section 109(c) of the Act, to... must include the elements set forth below. (b) Basis, purpose, and scope. The process set forth in this... made solely on the basis of the record developed at the hearing. The state agency in making its final...

Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

NASA Astrophysics Data System (ADS)

Lombardini, Richard; Nowara, Ewa; Johnson, Bruce

2015-03-01

The use of an orthogonal wavelet basis set (Optimized Maximum-N Generalized Coiflets) to effectively model physical systems in the time domain, in particular the electromagnetic (EM) pulse and quantum mechanical (QM) wavefunction, is examined in this work. Although past research has demonstrated the benefits of wavelet basis sets to handle computationally expensive problems due to their multiresolution properties, the overlapping supports of neighboring wavelet basis functions poses problems when dealing with boundary conditions, especially with material interfaces in the EM case. Specifically, this talk addresses this issue using the idea of derivative matching creating fictitious grid points (T.A. Driscoll and B. Fornberg), but replaces the latter element with fictitious wavelet projections in conjunction with wavelet reconstruction filters. Two-dimensional (2D) systems are analyzed, EM pulse incident on silver cylinders and the QM electron wave packet circling the proton in a hydrogen atom system (reduced to 2D), and the new wavelet method is compared to the popular finite-difference time-domain technique.

Prevalence and underdiagnosis of airway obstruction among middle-aged adults in northern France: The ELISABET study 2011-2013.

PubMed

Quach, Alexandre; Giovannelli, Jonathan; Chérot-Kornobis, Natalie; Ciuchete, Alina; Clément, Guillaume; Matran, Régis; Amouyel, Philippe; Edmé, Jean-Louis; Dauchet, Luc

2015-12-01

Airway obstruction (AO), mainly due to chronic obstructive pulmonary disease (COPD) in adults, is a major cause of mortality and poor quality of life. However, few data are available for France. This study was designed to calculate the prevalence AO among middle-aged adults in northern France, explore the associated risk factors and evaluate the underdiagnosis. The Enquête Littoral Souffle Air Biologie Environnement (ELISABET) was a cross-sectional study of a representative sample of 3276 adults aged from 40 to 64 in two urban areas in northern France (Lille and Dunkirk). Participants filled out a questionnaire and performed spirometry testing, without a reversibility test. The age-standardized estimated prevalence [95% confidence interval] of AO was 16.0% [13.9; 17.9] in Lille and 13.7% [11.7; 15.7] in Dunkirk with the Global initiative for chronic Obstructive Lung Disease (GOLD) definition and 10.8% [9.2; 12.5] and 9.5% [7.9; 11.2] respectively with the lower limit of normal calculated with the Global Lung Initiative (GLI) 2012 equations. AO was associated with age, male gender, tobacco consumption and low body mass index. The underdiagnosis rate was greater than 70%. Previously undiagnosed participants with AO displayed more respiratory symptoms compared with participants without AO and less than participants with previously diagnosed AO. The prevalence of AO in northern France ranged from 9.5 to 16.0%, depending on the centre and definition used. The high underdiagnosis rate observed here suggests that greater efforts should be made to identify individuals presenting with the symptoms and/or risk factors associated with AO. Copyright © 2015 Elsevier Ltd. All rights reserved.

Agent Orange and long-term outcomes after radical prostatectomy.

PubMed

Ovadia, Aaron E; Terris, Martha K; Aronson, William J; Kane, Christopher J; Amling, Christopher L; Cooperberg, Matthew R; Freedland, Stephen J; Abern, Michael R

2015-07-01

To investigate the association between Agent Orange (AO) exposure and long-term prostate cancer (PC) outcomes. Data from 1,882 men undergoing radical prostatectomy for PC between 1988 and 2011 at Veterans Affairs Health Care Facilities were analyzed from the Shared Equal Access Regional Cancer Hospital database. Men were stratified by AO exposure (binary). Associations between AO exposure and biopsy and pathologic Gleason sum (GS) and pathologic stage were determined by logistic regression models adjusted for preoperative characteristics. Hazard ratios for biochemical recurrence (BCR), secondary treatment, metastases, and PC-specific mortality were determined by Cox models adjusted for preoperative characteristics. There were 333 (17.7%) men with AO exposure. AO-exposed men were younger (median 59 vs. 62 y), had lower preoperative prostate-specific antigen levels (5.8 vs. 6.7 ng/ml), lower clinical category (25% vs. 38% palpable), and higher body mass index (28.2 vs. 27.6 kg/m(2)), all P<0.01. Biopsy GS, pathologic GS, positive surgical margins, lymph node positivity, and extracapsular extension did not differ with AO exposure. At a median follow-up of 85 months, 702 (37.4%) patients had BCR, 603 (32.2%) patients received secondary treatment, 78 (4.1%) had metastases, and 39 (2.1%) died of PC. On multivariable analysis, AO exposure was not associated with BCR, secondary treatment, metastases, or PC mortality. AO exposure was not associated with worse preoperative characteristics such as elevated prostate-specific antigen levels or biopsy GS nor with BCR, secondary treatment, metastases, or PC death. Thus, as data on AO-exposed men mature, possible differences in PC outcomes observed previously are no longer apparent. Copyright © 2015 Elsevier Inc. All rights reserved.

Apneic oxygenation reduces hypoxemia during endotracheal intubation in the pediatric emergency department.

PubMed

Vukovic, Adam A; Hanson, Holly R; Murphy, Shelley L; Mercurio, Danielle; Sheedy, Craig A; Arnold, Donald H

2018-04-18

Apneic oxygenation (AO) has been evaluated in adult patients as a means of reducing hypoxemia during endotracheal intubation (ETI). While less studied in pediatric patients, its practice has been largely adopted. Determine association between AO and hypoxemia in pediatric patients undergoing ETI. Observational study at an urban, tertiary children's hospital emergency department. Pediatric patients undergoing ETI were examined during eras without (January 2011-June 2011) and with (August 2014-March 2017) apneic oxygenation. The primary outcome was hypoxemia, defined as pulse oximetry (SpO 2 ) < 90%. The χ 2 and Wilcoxon rank-sum tests examined differences between cohorts. Multivariable regression models examined adjusted associations between covariates and hypoxemia. 149 patients were included. Cohorts were similar except for greater incidence of altered mental status in those receiving AO (26% vs. 7%, p = 0.03). Nearly 50% of the pre-AO cohort experienced hypoxemia during ETI, versus <25% in the AO cohort. Median [IQR] lowest SpO 2 during ETI was 93 (69, 99) for pre-AO and 100 [95, 100] for the AO cohort (p < 0.001). In a multivariable logistic regression model, hypoxemia during ETI was associated with AO (aOR 0.3, 95% confidence interval [CI] 0.1-0.8), increased age (for 1 year, aOR 0.8, 95% CI 0.7-1.0), lowest SpO 2 before ETI (for 1% increase, aOR 0.9, 95% CI 0.8-1.0), and each additional intubation attempt (aOR 4.0, 95% CI 2.2-7.2). Apneic oxygenation is an easily-applied intervention associated with decreases in hypoxemia during pediatric ETI. Nearly 50% of children not receiving AO experienced hypoxemia. Copyright © 2018 Elsevier Inc. All rights reserved.

Comparison of the Impact of the Arctic Oscillation and East Atlantic - West Russia Teleconnection on Interannual Variation in East Asian Winter Temperatures and Monsoon

NASA Technical Reports Server (NTRS)

Lim, Young-Kwon; Kim, Hae-Dong

2014-01-01

The large-scale impacts of the Arctic Oscillation (AO) and the East Atlantic/West Russia (EA/WR) teleconnection on the East Asian winter climate anomalies are compared for the past 34 winters focusing on 1) interannual monthly to seasonal temperature variability, 2) East Asian winter monsoon (EAWM), and 3) the Siberian high (SH) and cold surge. Regression analysis reveals warming by AO and EA/WR over mid-latitude East Asia during their positive phase and vice versa. The EA/WR impact is found to be comparable to the AO impact in affecting the East Asian temperature and monsoon. For example, warm (cold) months over mid-latitude East Asia during the positive (negative) AO are clearly seen when the AO and EA/WR are in the same phase. Near zero correlation is found between temperature and the AO phase when both teleconnections are in an opposite phase. The well-known negative relationship between SH and the AO phase is observed significantly more often when the AO is in the same phase with the EA/WR. Also, the indices of EAWM, cold surge, and SH are found to be more highly negative-correlated with the EA/WR rather than with the AO. The advective temperature change and associated circulation demonstrate that the anomalous large-scale field including the SH over the mid-latitude Asian inland is better represented by the EA/WR, influencing the East Asian winter climates. These results suggest that the impact of EA/WR should be considered more important than previously thought for a better understanding of East Asian winter temperature and monsoon variability.

PEDOT as a Flexible Organic Electrode for a Thin Film Acoustic Energy Harvester.

PubMed

Kim, Younghoon; Na, Jongbeom; Park, Chihyun; Shin, Haijin; Kim, Eunkyoung

2015-08-05

An efficient thin film acoustic energy harvester was explored using flexible poly(3,4-ethylene dioxythiophene) (PEDOT) films as electrodes in an all-organic triboelectric generator (AO-TEG). A thin film AO-TEG structured as PEDOT/Kapton//PET/PEDOT was prepared by the solution casting polymerization(SCP) on the dielectric polymer films. As-prepared AO-TEG showed high flexibility and durability due to the strong adhesion between the electrodes and the dielectric polymer. The short-circuit current density (Jsc), open-circuit voltage (Voc), and maximum power density (Pw) reached 50 mA/m(2), 700 V, and 12.9 W/m(2) respectively. The output current density decreased with the increase in the electrode resistance (Re), but the energy loss in the organic electrodes was negligible. The AO-TEG could light up 180 LEDs instantaneously upon touching of the AO-TEG with a palm (∼120 N). With the flexible structure, the AO-TEG was worn as clothes and generated electricity to light LEDs upon regular human movement. Furthermore, the AO-TEG was applicable as a thin film acoustic energy harvester, which used music to generate electricity enough for powering of 5 LEDs. An AO-TEG with a PEDOT electrode (Re = 200 Ω) showed instantaneous peak-to-peak voltage generation of 11 V under a sound pressure level (SPL) of 90-100 dB. The harvested acoustic energy through the AO-TEG was 350 μJ from the 4 min playing of the same single song. This is the first demonstration of a flexible triboelectric generator (TEG) using an organic electrode for harvesting acoustic energy from ambient environment.

Causes of skill in seasonal predictions of the Arctic Oscillation

NASA Astrophysics Data System (ADS)

Kumar, Arun; Chen, Mingyue

2017-11-01

Based on an analysis of hindcasts from a seasonal forecast system, complemented by the analysis of a large ensemble of AMIP simulations, possible causes for skillful prediction of the winter Arctic Oscillation (AO) on a seasonal time-scale are analyzed. The possibility that the recent increase in AO skill could be due to model improvements, or due to changes in the persistence characteristics of the AO, is first discounted. The analysis then focuses on exploring the possibility that the recent increase in prediction skill in AO may be due to sampling variations or could have physical causes. Temporal variations in AO skill due entirely to sampling alone cannot be discounted as this is a fundamental constraint on verifications over a short time-series. This notion is supported from theoretical considerations, and from the analysis of the temporal variations in the perfect model skill where substantial variations in skill due to sampling alone are documented. As for the physical causes, the analysis indicates possible links in the prediction skill of AO with the SST forcing from the tropics, particularly related to the SST variations associated with the Trans-Niño Index (TNI). Interannual and low frequency variations in the TNI could have contributed to similar temporal variations in AO skill. For example, a dominance of central Pacific El Niño events after 2000 (a reflection of low-frequency variations in TNI) coincided with an increase in the prediction skill of AO. The analysis approach and results provide an avenue for further investigations; for example, model simulations forced with the SST pattern associated with the TNI, to establish or reaffirm causes for AO skill.

Use of ultrasound measurement of the inferior vena cava diameter as an objective tool in the assessment of children with clinical dehydration.

PubMed

Chen, Lei; Kim, Yunie; Santucci, Karen A

2007-10-01

Bedside ultrasonography (US) measurement of the inferior vena cava (IVC) and aorta (Ao) may be useful in objectively assessing children with dehydration. The objectives of this study were 1) to compare the IVC and Ao diameters (IVC/Ao) ratio of dehydrated children with controls and 2) to compare the IVC/Ao ratio before and after intravenous (i.v.) rehydration in children with dehydration. This prospective observational study was performed in an urban pediatric emergency department. Children between 6 months and 16 years of age with clinical evidence of dehydration were enrolled. Bedside US measurements of the IVC and Ao were taken before and immediately after i.v. fluids were administered. An age-, gender-, and weight-matched control without dehydration was enrolled for each subject. The IVC/Ao ratios of subjects and controls were compared using Wilcoxon signed rank test, as were the ratios before and after i.v. hydration for each subject. Thirty-six pairs of subjects and matched controls were enrolled. The IVC/Ao ratios in the subjects were lower as compared with controls (mean of 0.75 vs. 1.01), with a mean difference of 0.26 (95% confidence interval = 0.18 to 0.35). In subjects, the IVC/Ao ratios were significantly lower before i.v. hydration (mean of 0.75 vs. 1.09), with a mean difference of 0.34 (95% confidence interval = 0.29 to 0.39). As measured by bedside US measurement, the IVC/Ao ratio is lower in children clinically assessed to be dehydrated. Furthermore, it increases with administration of i.v. fluid boluses.

MISSE 6 Stressed Polymers Experiment Atomic Oxygen Erosion Data

NASA Technical Reports Server (NTRS)

deGroh, Kim K.; Banks, Bruce A.; Mitchell, Gianna G.; Yi, Grace T.; Guo, Aobo; Ashmeade, Claire C.; Roberts, Lily M.; McCarthy, Catherine E.; Sechkar, Edward A.

2013-01-01

Polymers and other oxidizable materials used on the exterior of spacecraft in the low Earth orbit (LEO) space environment can be eroded away by reaction with atomic oxygen (AO). For spacecraft design, it is important to know the LEO AO erosion yield, Ey (volume loss per incident oxygen atom), of materials susceptible to AO erosion. The Stressed Polymers Experiment was developed and flown as part of the Materials International Space Station Experiment 6 (MISSE 6) to compare the AO erosion yields of stressed and non-stressed polymers to determine if erosion is dependent upon stress while in LEO. The experiment contained 36 thin film polymer samples that were exposed to ram AO for 1.45 years. This paper provides an overview of the Stressed Polymers Experiment with details on the polymers flown, the characterization techniques used, the AO fluence, and the erosion yield results. The MISSE 6 data are compared to data for similar samples flown on previous MISSE missions to determine fluence or solar radiation effects on erosion yield.

Prediction of the Arctic Oscillation in Boreal Winter by Dynamical Seasonal Forecasting Systems

NASA Technical Reports Server (NTRS)

Kang, Daehyun; Lee, Myong-In; Im, Jungho; Kim, Daehyun; Kim, Hye-Mi; Kang, Hyun-Suk; Schubert, Siegfried D.; Arribas, Alberto; MacLachlan, Craig

2014-01-01

This study assesses the skill of boreal winter Arctic Oscillation (AO) predictions with state-of-the-art dynamical ensemble prediction systems (EPSs): GloSea4, CFSv2, GEOS-5, CanCM3, CanCM4, and CM2.1. Long-term reforecasts with the EPSs are used to evaluate how well they represent the AO and to assess the skill of both deterministic and probabilistic forecasts of the AO. The reforecasts reproduce the observed changes in the large-scale patterns of the Northern Hemispheric surface temperature, upper level wind, and precipitation associated with the different phases of the AO. The results demonstrate that most EPSs improve upon persistence skill scores for lead times up to 2 months in boreal winter, suggesting some potential for skillful prediction of the AO and its associated climate anomalies at seasonal time scales. It is also found that the skill of AO forecasts during the recent period (1997-2010) is higher than that of the earlier period (1983-1996).

Prediction of the Arctic Oscillation in Boreal Winter by Dynamical Seasonal Forecasting Systems

NASA Technical Reports Server (NTRS)

Kang, Daehyun; Lee, Myong-In; Im, Jungho; Kim, Daehyun; Kim, Hye-Mi; Kang, Hyun-Suk; Shubert, Siegfried D.; Arriba, Albertom; MacLachlan, Craig

2013-01-01

This study assesses the prediction skill of the boreal winter Arctic Oscillation (AO) in the state-of-the-art dynamical ensemble prediction systems (EPSs): the UKMO GloSea4, the NCEP CFSv2, and the NASA GEOS-5. Long-term reforecasts made with the EPSs are used to evaluate representations of the AO, and to examine skill scores for the deterministic and probabilistic forecast of the AO index. The reforecasts reproduce the observed changes in the large-scale patterns of the Northern Hemispheric surface temperature, upper-level wind, and precipitation according to the AO phase. Results demonstrate that all EPSs have better prediction skill than the persistence prediction for lead times up to 3-month, suggesting a great potential for skillful prediction of the AO and the associated climate anomalies in seasonal time scale. It is also found that the deterministic and probabilistic forecast skill of the AO in the recent period (1997-2010) is higher than that in the earlier period (1983-1996).

Cardiovascular and hormonal (aldosterone) responses in a rat model which mimics responses to weightlessness

NASA Technical Reports Server (NTRS)

Musacchia, X. J.; Steffen, J. M.

1984-01-01

Cardiovascular responses and fluid/electrolyte shifts seen during spaceflight have been attributed to cephalad redistribution of vascular fluid. The antiorthostatic (AO) rat (suspended, head-down tilt of 15-20 deg) is used to model these responses. This study documents that elevated blood pressures in AO rats are sustained for periods of up to seven days, compared with presuspension values. Increased blood pressures in AO rats suggests a specific response to AO positioning, potentially relatable to a cephalad fluid shift. To assess a role for hormonal regulation of sodium excretion, serum aldosterone levels were measured. Circulating aldosterone concentrations were seen to increase approximately 100 percent during seven days of AO suspension, concurrently with a pronounced natriuresis. These results suggest that aldosterone may not be involved in the long term regulation of increased Na(+) excretion in AO animals. These studies continue to show the usefulness of models for the development of animal protocols for space flight.

Synergism and Physicochemical Properties of Anionic/Amphoteric Surfactant Mixtures with Nonionic Surfactant of Amine Oxide Type

NASA Astrophysics Data System (ADS)

Blagojević, S. M.; Pejić, N. D.; Blagojević, S. N.

2017-12-01

The physicochemical properties of initial formulation, that is anionic/amphoteric surfactants mixture SLES/AOS/CAB (sodium lauryl ether sulfate (SLES), α-olefin sulfonates (AOS) and cocamidopropyl betaine (CAB) at ratio 80 : 15 : 5) with nonionic surfactant of amine oxide type (lauramine oxide (AO)) in various concentration (1-5%) were studied. To characterize the surfactants mixture, the critical micelle concentration (CMC), surface tension (γ), foam volume, biodegradability and irritability were determined. This study showed that adding of AO in those mixtures lowered both γ and CMC as well as enhanced SLES/AOS/CAB foaming properties, but did not significantly affect biodegradability and irritability of initial formulation. Moreover, an increase in AO concentration has a meaningful synergistic effect on the initial formulation properties. All those results indicates that a nonionic surfactant of amine oxide type significantly improves the performance of anionic/amphoteric mixed micelle systems, and because of that anionic/amphoteric/nonionic mixture can be used in considerably lower concentrations as a cleaning formulation.

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

The TMT Adaptive Optics Program

NASA Astrophysics Data System (ADS)

Ellerbroek, Brent

2011-09-01

We provide an overview of the Thirty Meter Telescope (TMT) AO program, with an emphasis upon the progress made since the first AO4ELT conference held in 2009. The first light facility AO system for TMT is the Narrow Field Infra-Red AO System (NFIRAOS), which will provide diffraction-limited performance in the J, H, and K bands over 18-30 arc sec diameter fields with 50% sky coverage at the galactic pole. This is accomplished with order 60x60 wavefront sensing and correction, two deformable mirrors conjugate to ranges of 0 and 11.2 km, 6 sodium laser guide stars in an asterism with a diameter of 70 arc sec, and three low order (tip/tilt or tip/tilt focus), infra-red natural guide star (NGS) wavefront sensors deployable within a 2 arc minute diameter patrol field. The first light LGS asterism is generated by the Laser Guide Star Facility (LGSF), which initially incorporates 6 20-25W class laser systems mounted to the telescope elevation journal, a mirror-based beam transfer optics system, and a 0.4m diameter laser launch telescope located behind the TMT secondary mirror. Future plans for additional AO capabilities include a mid infra-red AO (MIRAO) system to support science instruments in the 4-20 micron range, a ground-layer AO (GLAO) system for wide-field spectroscopy, a multi-object AO (MOAO) system for multi-object integral field unit spectroscopy, and extreme AO (ExAO) for high contrast imaging. Significant progress has been made in developing the first-light AO architecture since 2009. This includes the adoption of a new NFIRAOS opto-mechanical design consisting of two off-axis parabola (OAP) relays in series, which eliminates field distortion and also significantly simplifies the designs of the LGS wavefront sensors, optical source simulators, and turbulence generator subsystem. The design of the LGSF has also been interated, and has been simplfied by the relocation of the (smaller, gravity invarient) laser systems to the telescope elevation journal. Protoyping activities continue for laser systems, wavefront sensing detectors, and deformable mirrors; work on the associated detector and deformable mirror electronics has also been initiated. AO Performance estimates and error budgets have been further detailed. Some of the modeling topics which have received particular attention include turbulence (Cn2) profile estimation from LGS WFS measurements, sodium layer range tracking, PSF reconstruction for multi-conjugate AO, LGS fratricide, astrometry at the galactic center, and further optimizing sky coverage and the peformance of the tip/tilt and low-order NGS mode control loops. Finally, experiments and field tests continue at the University of British Columbia LIDAR facility to measure the spatial and temporal variability of the sodium layer, and to characterize the sodium coupling efficiency of candidate laser systems for TMT.