AEROSOL NUCLEATION AND GROWTH DURING LAMINAR TUBE FLOW: MAXIMUM SATURATIONS AND NUCLEATION RATES. (R827354C008)

EPA Science Inventory

An approximate method of estimating the maximum saturation, the nucleation rate, and the total number nucleated per second during the laminar flow of a hot vapour–gas mixture along a tube with cold walls is described. The basis of the approach is that the temperature an...

Distinguishing intrinsic from extrinsic factors underlying firing rate saturation in human motor units

PubMed Central

Lester, Rosemary A.; Johns, Richard K.

2014-01-01

During voluntary contraction, firing rates of individual motor units (MUs) increase modestly over a narrow force range beyond which little additional increase in firing rate is seen. Such saturation of MU discharge may be a consequence of extrinsic factors that limit net synaptic excitation acting on motor neurons (MNs) or may be due to intrinsic properties of the MNs. Two sets of experiments involving recording of human biceps brachii MUs were carried out to evaluate saturation. In the first set, the extent of saturation was quantified for 136 low-threshold MUs during isometric ramp contractions. Firing rate-force data were best fit by a saturating function for 90% of MUs recorded with a maximum rate of 14.8 ± 2.0 impulses/s. In the second set of experiments, to distinguish extrinsic from intrinsic factors underlying saturation, we artificially augmented descending excitatory drive to biceps MNs by activation of muscle spindle afferents through tendon vibration. We examined the change in firing rate caused by tendon vibration in 96 MUs that were voluntarily activated at rates below and at saturation. Vibration had little effect on the discharge of MUs that were firing at saturation frequencies but strongly increased firing rates of the same units when active at lower frequencies. These results indicate that saturation is likely caused by intrinsic mechanisms that prevent further increases in firing rate in the presence of increasing synaptic excitation. Possible intrinsic cellular mechanisms that limit firing rates of motor units during voluntary effort are discussed. PMID:25475356

Saturated-unsaturated flow to a well with storage in a compressible unconfined aquifer

NASA Astrophysics Data System (ADS)

Mishra, Phoolendra Kumar; Neuman, Shlomo P.

2011-05-01

Mishra and Neuman (2010) developed an analytical solution for flow to a partially penetrating well of zero radius in a compressible unconfined aquifer that allows inferring its saturated and unsaturated hydraulic properties from responses recorded in the saturated and/or unsaturated zones. Their solution accounts for horizontal as well as vertical flows in each zone. It represents unsaturated zone constitutive properties in a manner that is at once mathematically tractable and sufficiently flexible to provide much improved fits to standard constitutive models. In this paper we extend the solution of [2010] to the case of a finite diameter pumping well with storage; investigate the effects of storage in the pumping well and delayed piezometer response on drawdowns in the saturated and unsaturated zones as functions of position and time; validate our solution against numerical simulations of drawdown in a synthetic aquifer having unsaturated properties described by the [1980]- [1976] model; use our solution to analyze 11 transducer-measured drawdown records from a seven-day pumping test conducted by University of Waterloo researchers at the Canadian Forces Base Borden in Ontario, Canada; validate our parameter estimates against manually-measured drawdown records in 14 other piezometers at Borden; and compare (a) our estimates of aquifer parameters with those obtained on the basis of all these records by [2008], (b) on the basis of 11 transducer-measured drawdown records by [2007], (c) our estimates of van Genuchten-Mualem parameters with those obtained on the basis of laboratory drainage data from the site by [1992], and (d) our corresponding prediction of how effective saturation varies with elevation above the initial water table under static conditions with a profile based on water contents measured in a neutron access tube at a radial distance of about 5 m from the center of the pumping well. We also use our solution to analyze 11 transducer-measured drawdown records from a 7 day pumping test conducted by University of Waterloo researchers at the Canadian Forces Base Borden in Ontario, Canada. We validate our parameter estimates against manually measured drawdown records in 14 other piezometers at Borden. We compare our estimates of aquifer parameters with those obtained on the basis of all these records by Moench (2008) and on the basis of 11 transducer-measured drawdown records by Endres et al. (2007), and we compare our estimates of van Genuchten-Mualem parameters with those obtained on the basis of laboratory drainage data from the site by Akindunni and Gillham (1992); finally, we compare our corresponding prediction of how effective saturation varies with elevation above the initial water table under static conditions with a profile based on water contents measured in a neutron access tube at a radial distance of about 5 m from the center of the pumping well.

The role of lightness, hue and saturation in feature-based visual attention.

PubMed

Stuart, Geoffrey W; Barsdell, Wendy N; Day, Ross H

2014-03-01

Visual attention is used to select part of the visual array for higher-level processing. Visual selection can be based on spatial location, but it has also been demonstrated that multiple locations can be selected simultaneously on the basis of a visual feature such as color. One task that has been used to demonstrate feature-based attention is the judgement of the symmetry of simple four-color displays. In a typical task, when symmetry is violated, four squares on either side of the display do not match. When four colors are involved, symmetry judgements are made more quickly than when only two of the four colors are involved. This indicates that symmetry judgements are made one color at a time. Previous studies have confounded lightness, hue, and saturation when defining the colors used in such displays. In three experiments, symmetry was defined by lightness alone, lightness plus hue, or by hue or saturation alone, with lightness levels randomised. The difference between judgements of two- and four-color asymmetry was maintained, showing that hue and saturation can provide the sole basis for feature-based attentional selection. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

Comparing Different Strategies in Directed Evolution of Enzyme Stereoselectivity: Single- versus Double-Code Saturation Mutagenesis.

PubMed

Sun, Zhoutong; Lonsdale, Richard; Li, Guangyue; Reetz, Manfred T

2016-10-04

Saturation mutagenesis at sites lining the binding pockets of enzymes constitutes a viable protein engineering technique for enhancing or inverting stereoselectivity. Statistical analysis shows that oversampling in the screening step (the bottleneck) increases astronomically as the number of residues in the randomization site increases, which is the reason why reduced amino acid alphabets have been employed, in addition to splitting large sites into smaller ones. Limonene epoxide hydrolase (LEH) has previously served as the experimental platform in these methodological efforts, enabling comparisons between single-code saturation mutagenesis (SCSM) and triple-code saturation mutagenesis (TCSM); these employ either only one or three amino acids, respectively, as building blocks. In this study the comparative platform is extended by exploring the efficacy of double-code saturation mutagenesis (DCSM), in which the reduced amino acid alphabet consists of two members, chosen according to the principles of rational design on the basis of structural information. The hydrolytic desymmetrization of cyclohexene oxide is used as the model reaction, with formation of either (R,R)- or (S,S)-cyclohexane-1,2-diol. DCSM proves to be clearly superior to the likewise tested SCSM, affording both R,R- and S,S-selective mutants. These variants are also good catalysts in reactions of further substrates. Docking computations reveal the basis of enantioselectivity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electrical conductivity modeling in fractal non-saturated porous media

NASA Astrophysics Data System (ADS)

Wei, W.; Cai, J.; Hu, X.; Han, Q.

2016-12-01

The variety of electrical conductivity in non-saturated conditions is important to study electric conduction in natural sedimentary rocks. The electrical conductivity in completely saturated porous media is a porosity-function representing the complex connected behavior of single conducting phases (pore fluid). For partially saturated conditions, the electrical conductivity becomes even more complicated since the connectedness of pore. Archie's second law is an empirical electrical conductivity-porosity and -saturation model that has been used to predict the formation factor of non-saturated porous rock. However, the physical interpretation of its parameters, e.g., the cementation exponent m and the saturation exponent n, remains questionable. On basis of our previous work, we combine the pore-solid fractal (PSF) model to build an electrical conductivity model in non-saturated porous media. Our theoretical porosity- and saturation-dependent models contain endmember properties, such as fluid electrical conductivities, pore fractal dimension and tortuosity fractal dimension (representing the complex degree of electrical flowing path). We find the presented model with non-saturation-dependent electrical conductivity datasets indicate excellent match between theory and experiments. This means the value of pore fractal dimension and tortuosity fractal dimension change from medium to medium and depends not only on geometrical properties of pore structure but also characteristics of electrical current flowing in the non-saturated porous media.

[Status of cardiorespiratory polysomnographic diagnosis in the sleep laboratory].

PubMed

Penzel, T

1995-03-01

The different types of sleep related breathing and cardiovascular disorders are well known and defined nowadays. Thereby it is possible to present a configuration by which a cardiorespiratory sleep laboratory is enabled to perform a complete differential diagnosis. This configuration consists of the function sleep with EEG, EOG and EMG, the function respiration with respiratory effort, respiratory flow and oxygen saturation, and the cardiovascular function with ECG and blood pressure if indicated. Continuous monitoring by videocamera and a patient call system with a technician present during the entire recording time must be assured. Recording and evaluation of all signals can be done with chart polygraphs or with computer systems if they provide a high-resolution graphic monitor. Automatic sleep analysis systems support evaluation of polysomnograms. But automatic analysis of sleep stages as well as automatic analysis of respiratory disorders needs visual counterchecking before results can be accepted. On the basis of today's knowledge recommendation for the setting of a sleep laboratory were set and new sleep labs are controlled on a voluntary basis by a commission of the German society for sleep research and sleep medicine. This first step of quality control is introduced to establish a procedure to keep quality of diagnosis and treatment on a high level in this medical specialty.

A Modified Prophylactic Regimen for the Prevention of Otitis Externa in Saturation Divers

DTIC Science & Technology

2013-10-01

Prophylactic Regimen for the Prevention of Otitis Externa in Saturation Divers Authors: DISTRIBUTION STATEMENT A. Paul C. Algra, LT, MC...May 2012 – May 2013 4. TITLE AND SUBTITLE A Modified Prophylactic Regimen for the Prevention of Otitis Externa in Saturation Divers...SUPPLEMENTARY NOTES 14. ABSTRACT To prevent acute otitis externa (AOE) in the saturation setting and to decrease the side effects

Observer-based adaptive backstepping control for fractional order systems with input saturation.

PubMed

Sheng, Dian; Wei, Yiheng; Cheng, Songsong; Wang, Yong

2017-07-03

An observer-based fractional order anti-saturation adaptive backstepping control scheme is proposed for incommensurate fractional order systems with input saturation and partial measurable state in this paper. On the basis of stability analysis, a novel state observer is established first since the only information we could acquire is the system output. In order to compensate the saturation, a series of virtual signals are generated via the construction of fractional order auxiliary system. Afterwards, the controller design is carried out in accordance with the adaptive backstepping control method by introduction of the indirect Lyapunov method. To highlight the effectiveness of the proposed control scheme, simulation examples are demonstrated at last. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

RAPID COMMUNICATION: A novel time frequency-based 3D Lissajous figure method and its application to the determination of oxygen saturation from the photoplethysmogram

NASA Astrophysics Data System (ADS)

Addison, Paul S.; Watson, James N.

2004-11-01

We present a novel time-frequency method for the measurement of oxygen saturation using the photoplethysmogram (PPG) signals from a standard pulse oximeter machine. The method utilizes the time-frequency transformation of the red and infrared PPGs to derive a 3D Lissajous figure. By selecting the optimal Lissajous, the method provides an inherently robust basis for the determination of oxygen saturation as regions of the time-frequency plane where high- and low-frequency signal artefacts are to be found are automatically avoided.

Landsliding in partially saturated materials

USGS Publications Warehouse

Godt, J.W.; Baum, R.L.; Lu, N.

2009-01-01

[1] Rainfall-induced landslides are pervasive in hillslope environments around the world and among the most costly and deadly natural hazards. However, capturing their occurrence with scientific instrumentation in a natural setting is extremely rare. The prevailing thinking on landslide initiation, particularly for those landslides that occur under intense precipitation, is that the failure surface is saturated and has positive pore-water pressures acting on it. Most analytic methods used for landslide hazard assessment are based on the above perception and assume that the failure surface is located beneath a water table. By monitoring the pore water and soil suction response to rainfall, we observed shallow landslide occurrence under partially saturated conditions for the first time in a natural setting. We show that the partially saturated shallow landslide at this site is predictable using measured soil suction and water content and a novel unified effective stress concept for partially saturated earth materials. Copyright 2009 by the American Geophysical Union.

Brain oxygen saturation assessment in neonates using T2-prepared blood imaging of oxygen saturation and near-infrared spectroscopy.

PubMed

Alderliesten, Thomas; De Vis, Jill B; Lemmers, Petra Ma; Hendrikse, Jeroen; Groenendaal, Floris; van Bel, Frank; Benders, Manon Jnl; Petersen, Esben T

2017-03-01

Although near-infrared spectroscopy is increasingly being used to monitor cerebral oxygenation in neonates, it has a limited penetration depth. The T 2 -prepared Blood Imaging of Oxygen Saturation (T 2 -BIOS) magnetic resonance sequence provides an oxygen saturation estimate on a voxel-by-voxel basis, without needing a respiratory calibration experiment. In 15 neonates, oxygen saturation measured by T 2 -prepared blood imaging of oxygen saturation and near-infrared spectroscopy were compared. In addition, these measures were compared to cerebral blood flow and venous oxygen saturation in the sagittal sinus. A strong linear relation was found between the oxygen saturation measured by magnetic resonance imaging and the oxygen saturation measured by near-infrared spectroscopy ( R 2  = 0.64, p < 0.001). Strong linear correlations were found between near-infrared spectroscopy oxygen saturation, and magnetic resonance imaging measures of frontal cerebral blood flow, whole brain cerebral blood flow and venous oxygen saturation in the sagittal sinus ( R 2  = 0.71, 0.50, 0.65; p < 0.01). The oxygen saturation obtained by T 2 -prepared blood imaging of oxygen saturation correlated with venous oxygen saturation in the sagittal sinus ( R 2  = 0.49, p = 0.023), but no significant correlations could be demonstrated with frontal and whole brain cerebral blood flow. These results suggest that measuring oxygen saturation by T 2 -prepared blood imaging of oxygen saturation is feasible, even in neonates. Strong correlations between the various methods work as a cross validation for near-infrared spectroscopy and T 2 -prepared blood imaging of oxygen saturation, confirming the validity of using of these techniques for determining cerebral oxygenation.

Dynamic aspects of antibody:oligosaccharide complexes characterized by molecular dynamics simulations and saturation transfer difference nuclear magnetic resonance.

PubMed

Theillet, François-Xavier; Frank, Martin; Vulliez-Le Normand, Brigitte; Simenel, Catherine; Hoos, Sylviane; Chaffotte, Alain; Bélot, Frédéric; Guerreiro, Catherine; Nato, Farida; Phalipon, Armelle; Mulard, Laurence A; Delepierre, Muriel

2011-12-01

Carbohydrates are likely to maintain significant conformational flexibility in antibody (Ab):carbohydrate complexes. As demonstrated herein for the protective monoclonal Ab (mAb) F22-4 recognizing the Shigella flexneri 2a O-antigen (O-Ag) and numerous synthetic oligosaccharide fragments thereof, the combination of molecular dynamics simulations and nuclear magnetic resonance saturation transfer difference experiments, supported by physicochemical analysis, allows us to determine the binding epitope and its various contributions to affinity without using any modified oligosaccharides. Moreover, the methods used provide insights into ligand flexibility in the complex, thus enabling a better understanding of the Ab affinities observed for a representative set of synthetic O-Ag fragments. Additionally, these complementary pieces of information give evidence to the ability of the studied mAb to recognize internal as well as terminal epitopes of its cognate polysaccharide antigen. Hence, we show that an appropriate combination of computational and experimental methods provides a basis to explore carbohydrate functional mimicry and receptor binding. The strategy may facilitate the design of either ligands or carbohydrate recognition domains, according to needed improvements of the natural carbohydrate:receptor properties. © The Author 2011. Published by Oxford University Press. All rights reserved.

Nonlinear amplitude dynamics in flagellar beating

NASA Astrophysics Data System (ADS)

Oriola, David; Gadêlha, Hermes; Casademunt, Jaume

2017-03-01

The physical basis of flagellar and ciliary beating is a major problem in biology which is still far from completely understood. The fundamental cytoskeleton structure of cilia and flagella is the axoneme, a cylindrical array of microtubule doublets connected by passive cross-linkers and dynein motor proteins. The complex interplay of these elements leads to the generation of self-organized bending waves. Although many mathematical models have been proposed to understand this process, few attempts have been made to assess the role of dyneins on the nonlinear nature of the axoneme. Here, we investigate the nonlinear dynamics of flagella by considering an axonemal sliding control mechanism for dynein activity. This approach unveils the nonlinear selection of the oscillation amplitudes, which are typically either missed or prescribed in mathematical models. The explicit set of nonlinear equations are derived and solved numerically. Our analysis reveals the spatio-temporal dynamics of dynein populations and flagellum shape for different regimes of motor activity, medium viscosity and flagellum elasticity. Unstable modes saturate via the coupling of dynein kinetics and flagellum shape without the need of invoking a nonlinear axonemal response. Hence, our work reveals a novel mechanism for the saturation of unstable modes in axonemal beating.

Nonlinear amplitude dynamics in flagellar beating.

PubMed

Oriola, David; Gadêlha, Hermes; Casademunt, Jaume

2017-03-01

The physical basis of flagellar and ciliary beating is a major problem in biology which is still far from completely understood. The fundamental cytoskeleton structure of cilia and flagella is the axoneme, a cylindrical array of microtubule doublets connected by passive cross-linkers and dynein motor proteins. The complex interplay of these elements leads to the generation of self-organized bending waves. Although many mathematical models have been proposed to understand this process, few attempts have been made to assess the role of dyneins on the nonlinear nature of the axoneme. Here, we investigate the nonlinear dynamics of flagella by considering an axonemal sliding control mechanism for dynein activity. This approach unveils the nonlinear selection of the oscillation amplitudes, which are typically either missed or prescribed in mathematical models. The explicit set of nonlinear equations are derived and solved numerically. Our analysis reveals the spatio-temporal dynamics of dynein populations and flagellum shape for different regimes of motor activity, medium viscosity and flagellum elasticity. Unstable modes saturate via the coupling of dynein kinetics and flagellum shape without the need of invoking a nonlinear axonemal response. Hence, our work reveals a novel mechanism for the saturation of unstable modes in axonemal beating.

Nonlinear amplitude dynamics in flagellar beating

PubMed Central

Casademunt, Jaume

2017-01-01

The physical basis of flagellar and ciliary beating is a major problem in biology which is still far from completely understood. The fundamental cytoskeleton structure of cilia and flagella is the axoneme, a cylindrical array of microtubule doublets connected by passive cross-linkers and dynein motor proteins. The complex interplay of these elements leads to the generation of self-organized bending waves. Although many mathematical models have been proposed to understand this process, few attempts have been made to assess the role of dyneins on the nonlinear nature of the axoneme. Here, we investigate the nonlinear dynamics of flagella by considering an axonemal sliding control mechanism for dynein activity. This approach unveils the nonlinear selection of the oscillation amplitudes, which are typically either missed or prescribed in mathematical models. The explicit set of nonlinear equations are derived and solved numerically. Our analysis reveals the spatio-temporal dynamics of dynein populations and flagellum shape for different regimes of motor activity, medium viscosity and flagellum elasticity. Unstable modes saturate via the coupling of dynein kinetics and flagellum shape without the need of invoking a nonlinear axonemal response. Hence, our work reveals a novel mechanism for the saturation of unstable modes in axonemal beating. PMID:28405357

Modulational-instability-induced supercontinuum generation with saturable nonlinear response

NASA Astrophysics Data System (ADS)

Raja, R. Vasantha Jayakantha; Porsezian, K.; Nithyanandan, K.

2010-07-01

We theoretically investigate the supercontinuum generation (SCG) on the basis of modulational instability (MI) in liquid-core photonic crystal fibers (LCPCF) with CS2-filled central core. The effect of saturable nonlinearity of LCPCF on SCG in the femtosecond regime is studied using an appropriately modified nonlinear Schrödinger equation. We also compare the MI induced spectral broadening with SCG obtained by soliton fission. To analyze the quality of the pulse broadening, we study the coherence of the SC pulse numerically. It is evident from the numerical simulation that the response of the saturable nonlinearity suppresses the broadening of the pulse. We also observe that the MI induced SCG in the presence of saturable nonlinearity degrades the coherence of the SCG pulse when compared to unsaturated medium.

Modulational-instability-induced supercontinuum generation with saturable nonlinear response

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

Raja, R. Vasantha Jayakantha; Porsezian, K.; Nithyanandan, K.

2010-07-15

We theoretically investigate the supercontinuum generation (SCG) on the basis of modulational instability (MI) in liquid-core photonic crystal fibers (LCPCF) with CS{sub 2}-filled central core. The effect of saturable nonlinearity of LCPCF on SCG in the femtosecond regime is studied using an appropriately modified nonlinear Schroedinger equation. We also compare the MI induced spectral broadening with SCG obtained by soliton fission. To analyze the quality of the pulse broadening, we study the coherence of the SC pulse numerically. It is evident from the numerical simulation that the response of the saturable nonlinearity suppresses the broadening of the pulse. We alsomore » observe that the MI induced SCG in the presence of saturable nonlinearity degrades the coherence of the SCG pulse when compared to unsaturated medium.« less

23 CFR 777.2 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-04-01

... substances into organic matter and recycled on a continuing basis. Compensatory mitigation means restoration... normal circumstances do support, a prevalence of vegetation typically adapted for life in saturated soil...

23 CFR 777.2 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-04-01

... substances into organic matter and recycled on a continuing basis. Compensatory mitigation means restoration... normal circumstances do support, a prevalence of vegetation typically adapted for life in saturated soil...

23 CFR 777.2 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-04-01

... substances into organic matter and recycled on a continuing basis. Compensatory mitigation means restoration... normal circumstances do support, a prevalence of vegetation typically adapted for life in saturated soil...

23 CFR 777.2 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-04-01

... substances into organic matter and recycled on a continuing basis. Compensatory mitigation means restoration... normal circumstances do support, a prevalence of vegetation typically adapted for life in saturated soil...

23 CFR 777.2 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-04-01

... substances into organic matter and recycled on a continuing basis. Compensatory mitigation means restoration... normal circumstances do support, a prevalence of vegetation typically adapted for life in saturated soil...

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

Consumption of trans fats and estimated effects on coronary heart disease in Iran.

PubMed

Mozaffarian, D; Abdollahi, M; Campos, H; Houshiarrad, A; Willett, W C

2007-08-01

To investigate the consumption of industrial trans-fatty acids (TFAs) in Iranian homes and the proportion of coronary heart disease (CHD) events in Iran attributable to such intake. The consumption of industrial TFAs was determined using (1) detailed in-home assessments of dietary intake among 7158 urban and rural households containing 35 924 individuals and (2) gas chromatography to determine TFA contents of the most commonly consumed partially hydrogenated oils. The population-attributable risk for CHD owing to TFA consumption was calculated on the basis of (1) documented effects of TFAs on total:high-density lipoprotein (HDL) cholesterol in randomized controlled dietary trials and (2) relationships of TFA intake with incidence of CHD in prospective observational studies. Partially hydrogenated oils were used extensively for cooking in Iranian homes with average per-person intake of 14 g/1000 kcal. TFAs accounted for 33% of fatty acids in these products, or 4.2% of all calories consumed (12.3 g/day). On the basis of total:HDL cholesterol effects alone, 9% of CHD events would be prevented by replacement of TFA in Iranian homes with cis-unsaturated fats (8% by replacement with saturated fats). On the basis of relationships of TFA intake with CHD incidence in prospective studies, 39% of CHD events would be prevented by replacement of TFA with cis-unsaturated fats (31% by replacement with saturated fats). These population-attributable risks may be overestimates owing to competing risks and because not all the fat used for cooking might actually be consumed. If actual TFA consumption were only half as large, the estimated proportion of CHD events prevented by TFA elimination would be 5% on the basis of total:HDL cholesterol effects and replacement with cis-unsaturated (4% for replacement with saturated fats), and 22% on the basis of prospective studies and replacement with cis-unsaturated fats (17% for replacement with saturated fats). These estimates do not include possible additional benefits derived from replacing TFAs with vegetable oils containing n-3 fatty acids. Intake of TFAs is high in Iranian homes and contributes to a sizeable proportion of CHD events. Replacement of partially hydrogenated oils with unhydrogenated oils would likely produce substantial reductions in CHD incidence. National Heart, Lung and Blood Institute, National Institutes of Health, USA. National Nutrition & Food Technology Research Institute, Tehran, Iran.

Observer-Based Adaptive NN Control for a Class of Uncertain Nonlinear Systems With Nonsymmetric Input Saturation.

PubMed

Yong-Feng Gao; Xi-Ming Sun; Changyun Wen; Wei Wang

2017-07-01

This paper is concerned with the problem of adaptive tracking control for a class of uncertain nonlinear systems with nonsymmetric input saturation and immeasurable states. The radial basis function of neural network (NN) is employed to approximate unknown functions, and an NN state observer is designed to estimate the immeasurable states. To analyze the effect of input saturation, an auxiliary system is employed. By the aid of adaptive backstepping technique, an adaptive tracking control approach is developed. Under the proposed adaptive tracking controller, the boundedness of all the signals in the closed-loop system is achieved. Moreover, distinct from most of the existing references, the tracking error can be bounded by an explicit function of design parameters and saturation input error. Finally, an example is given to show the effectiveness of the proposed method.

The use of zeolites to generate PET phantoms for the validation of quantification strategies in oncology.

PubMed

Zito, Felicia; De Bernardi, Elisabetta; Soffientini, Chiara; Canzi, Cristina; Casati, Rosangela; Gerundini, Paolo; Baselli, Giuseppe

2012-09-01

In recent years, segmentation algorithms and activity quantification methods have been proposed for oncological (18)F-fluorodeoxyglucose (FDG) PET. A full assessment of these algorithms, necessary for a clinical transfer, requires a validation on data sets provided with a reliable ground truth as to the imaged activity distribution, which must be as realistic as possible. The aim of this work is to propose a strategy to simulate lesions of uniform uptake and irregular shape in an anthropomorphic phantom, with the possibility to easily obtain a ground truth as to lesion activity and borders. Lesions were simulated with samples of clinoptilolite, a family of natural zeolites of irregular shape, able to absorb aqueous solutions of (18)F-FDG, available in a wide size range, and nontoxic. Zeolites were soaked in solutions of (18)F-FDG for increasing times up to 120 min and their absorptive properties were characterized as function of soaking duration, solution concentration, and zeolite dry weight. Saturated zeolites were wrapped in Parafilm, positioned inside an Alderson thorax-abdomen phantom and imaged with a PET-CT scanner. The ground truth for the activity distribution of each zeolite was obtained by segmenting high-resolution finely aligned CT images, on the basis of independently obtained volume measurements. The fine alignment between CT and PET was validated by comparing the CT-derived ground truth to a set of zeolites' PET threshold segmentations in terms of Dice index and volume error. The soaking time necessary to achieve saturation increases with zeolite dry weight, with a maximum of about 90 min for the largest sample. At saturation, a linear dependence of the uptake normalized to the solution concentration on zeolite dry weight (R(2) = 0.988), as well as a uniform distribution of the activity over the entire zeolite volume from PET imaging were demonstrated. These findings indicate that the (18)F-FDG solution is able to saturate the zeolite pores and that the concentration does not influence the distribution uniformity of both solution and solute, at least at the trace concentrations used for zeolite activation. An additional proof of uniformity of zeolite saturation was obtained observing a correspondence between uptake and adsorbed volume of solution, corresponding to about 27.8% of zeolite volume. As to the ground truth for zeolites positioned inside the phantom, the segmentation of finely aligned CT images provided reliable borders, as demonstrated by a mean absolute volume error of 2.8% with respect to the PET threshold segmentation corresponding to the maximum Dice. The proposed methodology allowed obtaining an experimental phantom data set that can be used as a feasible tool to test and validate quantification and segmentation algorithms for PET in oncology. The phantom is currently under consideration for being included in a benchmark designed by AAPM TG211, which will be available to the community to evaluate PET automatic segmentation methods.

Volatility of organic aerosol and its components in the megacity of Paris

NASA Astrophysics Data System (ADS)

Paciga, Andrea; Karnezi, Eleni; Kostenidou, Evangelia; Hildebrandt, Lea; Psichoudaki, Magda; Engelhart, Gabriella J.; Lee, Byong-Hyoek; Crippa, Monica; Prévôt, André S. H.; Baltensperger, Urs; Pandis, Spyros N.

2016-02-01

Using a mass transfer model and the volatility basis set, we estimate the volatility distribution for the organic aerosol (OA) components during summer and winter in Paris, France as part of the collaborative project MEGAPOLI. The concentrations of the OA components as a function of temperature were measured combining data from a thermodenuder and an aerosol mass spectrometer (AMS) with Positive Matrix Factorization (PMF) analysis. The hydrocarbon-like organic aerosol (HOA) had similar volatility distributions for the summer and winter campaigns with half of the material in the saturation concentration bin of 10 µg m-3 and another 35-40 % consisting of low and extremely low volatility organic compounds (LVOCs with effective saturation concentrations C* of 10-3-0.1 µg m-3 and ELVOCs C* less or equal than 10-4 µg m-3, respectively). The winter cooking OA (COA) was more than an order of magnitude less volatile than the summer COA. The low-volatility oxygenated OA (LV-OOA) factor detected in the summer had the lowest volatility of all the derived factors and consisted almost exclusively of ELVOCs. The volatility for the semi-volatile oxygenated OA (SV-OOA) was significantly higher than that of the LV-OOA, containing both semi-volatile organic components (SVOCs with C* in the 1-100 µg m-3 range) and LVOCs. The oxygenated OA (OOA) factor in winter consisted of SVOCs (45 %), LVOCs (25 %) and ELVOCs (30 %). The volatility of marine OA (MOA) was higher than that of the other factors containing around 60 % SVOCs. The biomass burning OA (BBOA) factor contained components with a wide range of volatilities with significant contributions from both SVOCs (50 %) and LVOCs (30 %). Finally, combining the bulk average O : C ratios and volatility distributions of the various factors, our results are placed into the two-dimensional volatility basis set (2D-VBS) framework. The OA factors cover a broad spectrum of volatilities with no direct link between the average volatility and average O : C of the OA components.

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.

Fundamental energy limits of SET-based Brownian NAND and half-adder circuits. Preliminary findings from a physical-information-theoretic methodology

NASA Astrophysics Data System (ADS)

Ercan, İlke; Suyabatmaz, Enes

2018-06-01

The saturation in the efficiency and performance scaling of conventional electronic technologies brings about the development of novel computational paradigms. Brownian circuits are among the promising alternatives that can exploit fluctuations to increase the efficiency of information processing in nanocomputing. A Brownian cellular automaton, where signals propagate randomly and are driven by local transition rules, can be made computationally universal by embedding arbitrary asynchronous circuits on it. One of the potential realizations of such circuits is via single electron tunneling (SET) devices since SET technology enable simulation of noise and fluctuations in a fashion similar to Brownian search. In this paper, we perform a physical-information-theoretic analysis on the efficiency limitations in a Brownian NAND and half-adder circuits implemented using SET technology. The method we employed here establishes a solid ground that enables studying computational and physical features of this emerging technology on an equal footing, and yield fundamental lower bounds that provide valuable insights into how far its efficiency can be improved in principle. In order to provide a basis for comparison, we also analyze a NAND gate and half-adder circuit implemented in complementary metal oxide semiconductor technology to show how the fundamental bound of the Brownian circuit compares against a conventional paradigm.

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.

A model of high-affinity antibody binding to type III group B Streptococcus capsular polysaccharide.

PubMed

Wessels, M R; Muñoz, A; Kasper, D L

1987-12-01

We recently reported that the single repeating-unit pentasaccharide of type III group B Streptococcus (GBS) capsular polysaccharide is only weakly reactive with type III GBS antiserum. To further elucidate the relationship between antigen-chain length and antigenicity, tritiated oligosaccharides derived from type III capsular polysaccharide were used to generate detailed saturation binding curves with a fixed concentration of rabbit antiserum in a radioactive antigen-binding assay. A graded increase in affinity of antigen-antibody binding was seen as oligosaccharide size increased from 2.6 repeating units to 92 repeating units. These differences in affinity of antibody binding to oligosaccharides of different molecular size were confirmed by immunoprecipitation and competitive ELISA, two independent assays of antigen-antibody binding. Analysis of the saturation binding experiment indicated a difference of 300-fold in antibody-binding affinity for the largest versus the smallest tested oligosaccharides. Unexpectedly, the saturation binding values approached by the individual curves were inversely related to oligosaccharide chain length on a molar basis but equivalent on a weight basis. This observation is compatible with a model in which binding of an immunoglobulin molecule to an antigenic site on the polysaccharide facilitates subsequent binding of antibody to that antigen.

Remote Sensing to Estimate Saturation Differences of Chosen Building Materials Using Terrestrial Laser Scanner

NASA Astrophysics Data System (ADS)

Suchocki, Czesław; Katzer, Jacek; Panuś, Arkadiusz

2017-06-01

Terrestrial Laser Scanner (TLS) method which is commonly used for geodetic applications has a great potential to be successfully harnessed for multiple civil engineering applications. One of the most promising uses of TLS in construction industry is remote sensing of saturation of building materials. A research programme was prepared in order to prove that harnessing TLS for such an application is viable. Results presented in the current paper are a part of a much larger research programme focused on harnessing TLS for remote sensing of saturation of building materials. The paper describes results of the tests conducted with an impulse scanner Leica C-10. Tests took place both indoors (in a stable lab conditions) and outdoors (in a real environment). There were scanned specimens of the most popular building materials in Europe. Tested specimens were dried and saturated (including capillary rising moisture). One of the tests was performed over a period of 95 hours. Basically, a concrete specimen was scanned during its setting and hardening. It was proven that absorption of a laser signal is influenced by setting and hardening of concrete. Outdoor tests were based on scanning real buildings with partially saturated facades. The saturation assessment was based on differences of values of intensity. The concept proved to be feasible and technically realistic.

Assessing species saturation: conceptual and methodological challenges.

PubMed

Olivares, Ingrid; Karger, Dirk N; Kessler, Michael

2018-05-07

Is there a maximum number of species that can coexist? Intuitively, we assume an upper limit to the number of species in a given assemblage, or that a lineage can produce, but defining and testing this limit has proven problematic. Herein, we first outline seven general challenges of studies on species saturation, most of which are independent of the actual method used to assess saturation. Among these are the challenge of defining saturation conceptually and operationally, the importance of setting an appropriate referential system, and the need to discriminate among patterns, processes and mechanisms. Second, we list and discuss the methodological approaches that have been used to study species saturation. These approaches vary in time and spatial scales, and in the variables and assumptions needed to assess saturation. We argue that assessing species saturation is possible, but that many studies conducted to date have conceptual and methodological flaws that prevent us from currently attaining a good idea of the occurrence of species saturation. © 2018 Cambridge Philosophical Society.

A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers.

PubMed

Derosa, Pedro A

2009-06-01

A computationally cheap approach combining time-independent density functional theory (TIDFT) and semiempirical methods with an appropriate extrapolation procedure is proposed to accurately estimate geometrical and electronic properties of conjugated polymers using just a small set of oligomers. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap (HLG) obtained at a TIDFT level (B3PW91) for two polymers, trans-polyacetylene--the simplest conjugated polymer, and a much larger poly(2-methoxy-5-(2,9-ethyl-hexyloxy)-1,4-phenylenevinylene (MEH-PPV) polymer converge to virtually the same asymptotic value than the excitation energy obtained with time-dependent DFT (TDDFT) calculations using the same functional. For TIDFT geometries, the HLG is found to converge to a value within the experimentally accepted range for the band gap of these polymers, when an exponential extrapolation is used; however if semiempirical geometries are used, a linear fit of the HLG versus 1/n is found to produce the best results. Geometrical parameters are observed to reach a saturation value in good agreement with experimental information, within the length of oligomers calculated here and no extrapolation was considered necessary. Finally, the performance of three different semiempirical methods (AM1, PM3, and MNDO) and for the TIDFT calculations, the performance of 7 different full electron basis sets (6-311+G**, 6-31+ +G**, 6-311+ +G**, 6-31+G**, 6-31G**, 6-31+G*, and 6-31G) is compared and it is determined that the choice of semiempirical method or the basis set does not significantly affect the results. 2008 Wiley Periodicals, Inc.

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.

Investigation of measurement method of saturation magnetization of iron core material using electromagnet

NASA Astrophysics Data System (ADS)

Shibataki, Takuya; Takahashi, Yasuhito; Fujiwara, Koji

2018-04-01

This paper discusses a measurement method for saturation magnetizations of iron core materials using an electromagnet, which can apply an extremely large magnetic field strength to a specimen. It is said that electrical steel sheets are completely saturated at such a large magnetic field strength over about 100 kA/m. The saturation magnetization can be obtained by assuming that the completely saturated specimen shows a linear change of the flux density with the magnetic field strength because the saturation magnetization is constant. In order to accurately evaluate the flux density in the specimen, an air flux between the specimen and a winding of B-coil for detecting the flux density is compensated by utilizing an ideal condition that the incremental permeability of saturated specimen is equal to the permeability of vacuum. An error of magnetic field strength caused by setting a sensor does not affect the measurement accuracy of saturation magnetization. The error is conveniently cancelled because the saturation magnetization is a function of a ratio of the magnetic field strength to its increment. It may be concluded that the saturation magnetization can be easily measured with high accuracy by using the proposed method.

Description of saturation curves and boiling process of dry air

NASA Astrophysics Data System (ADS)

Vestfálová, Magda; Petříková, Markéta; Šimko, Martin

2018-06-01

Air is a mixture of gases forming the gas wrap of Earth. It is formed by dry air, moisture and other pollutants. Dry air is a substance whose thermodynamic properties in gaseous state, as well as the thermodynamic properties of its main constituents in gaseous state, are generally known and described in detail in the literature. The liquid air is a bluish liquid and is industrially used to produce oxygen, nitrogen, argon and helium by distillation. The transition between the gaseous and liquid state (the condensation process, resp. boiling process), is usually displayed in the basic thermodynamic diagrams using the saturation curves. The saturation curves of all pure substances are of a similar shape. However, since the dry air is a mixture, the shapes of its saturation curves are modified relative to the shapes corresponding to the pure substances. This paper deals with the description of the dry air saturation curves as a mixture, i.e. with a description of the process of phase change of dry air (boiling process). The dry air saturation curves are constructed in the basic thermodynamic charts based on the values obtained from the literature. On the basis of diagrams, data appearing in various publications are interpreted and put into context with boiling process of dry air.

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.

Identification of seismic anomalies caused by gas saturation on the basis of theoretical P and PS wavefield in the Carpathian Foredeep, SE Poland

NASA Astrophysics Data System (ADS)

Pietsch, Kaja; Marzec, Paweł; Kobylarski, Marcin; Danek, Tomasz; Leśniak, Andrzej; Tatarata, Artur; Gruszczyk, Edward

2007-06-01

The thin-layer build of the Carpathian Foredeep Miocene formations and large petrophysical parameter variation cause seismic images of gas-saturated zones to be ambiguous, and the location of prospection wells on the basis of anomalous seismic record is risky. A method that assists reservoir interpretation of standard recorded seismic profiles (P waves) can be a converted wave recording (PS waves). This paper presents the results of application of a multicomponent seismic survey for the reservoir interpretation over the Chałupki Dębniańskie gas deposit, carried out for the first time in Poland by Geofizyka Kraków Ltd. for the Polish Oil and Gas Company. Seismic modeling was applied as the basic research tool, using the SeisMod program based on the finite-difference solution of the acoustic wave equation and equations of motion. Seismogeological models for P waves were developed using Acoustic Logs; S-wave model (records only from part of the well) was developed on the basis of theoretical curves calculated by means of the Estymacja program calibrated with average S-velocities, calculated by correlation of recorded P and PS wavefields with 1D modeling. The conformity between theoretical and recorded wavefields makes it possible to apply the criteria established on the basis of modeling for reservoir interpretation. Direct hydrocarbon indicators (bright spots, phase change, time sag) unambiguously identify gas-prone layers within the ChD-2 prospect. A partial range of the indicators observed in the SW part of the studied profile (bright spot that covers a single, anticlinally bent seismic horizon) points to saturation of the horizon. The proposed location is confirmed by criteria determined for converted waves (continuous seismic horizons with constant, high amplitude) despite poorer agreement between theoretical and recorded wavefields.

Variants in angiopoietin-2 (ANGPT2) contribute to variation in nocturnal oxyhaemoglobin saturation level

USDA-ARS?s Scientific Manuscript database

Genetic determinants of sleep-disordered breathing (SDB), a common set of disorders that contribute to significant cardiovascular and neuropsychiatric morbidity, are not clear. Overnight nocturnal oxygen saturation (SaO2) is a clinically relevant and easily measured indicator of SDB severity but its...

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

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

NASA Technical Reports Server (NTRS)

Lindh, Roland; Rice, Julia E.; Lee, Timothy J.

1991-01-01

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

Rational Design of Glycomimetic Compounds Targeting the Saccharomyces cerevisiae Transglycosylase Gas2.

PubMed

Delso, Ignacio; Valero-González, Jessika; Marca, Eduardo; Tejero, Tomás; Hurtado-Guerrero, Ramón; Merino, Pedro

2016-02-01

The transglycosylase Saccharomyces cerevisiae Gas2 (ScGas2) belongs to a large family of enzymes that are key players in yeast cell wall remodeling. Despite its biologic importance, no studies on the synthesis of substrate-based compounds as potential inhibitors have been reported. We have synthesized a series of docking-guided glycomimetics that were evaluated by fluorescence spectroscopy and saturation-transfer difference (STD) NMR experiments, revealing that a minimum of three glucose units linked via a β-(1,3) linkage are required for achieving molecular recognition at the binding donor site. The binding mode of our compounds is further supported by STD-NMR experiments using the active site-mutants Y107Q and Y244Q. Our results are important for both understanding of ScGas2-substrate interactions and setting up the basis for future design of glycomimetics as new antifungal agents. © 2015 John Wiley & Sons A/S.

Investigation the evaporation-condensation problem by means of the joint numerical solution of the Boltzmann kinetic equation and interface modelling

NASA Astrophysics Data System (ADS)

Shiskova, I. N.; Kryukov, A. P.; Levashov, V. Yu

2017-11-01

The paper is devoted to research of the heat and mass transfer processes in liquid and vapor phase on the basis of the uniform approach assuming the through description of liquid, interface and vapor. Multiparticles interactions in liquid will be taken into account. The problem is studied when temperature in the depth of liquid differs from temperature in the vapor region. In this case there are both mass flux and heat flux. The study of influence of the correlations resulting from interactions of molecules set in thin near-surface liquid layers and an interface on intensity of evaporation is made. As a result of calculations the equilibrium line of the liquid-vapor saturation is obtained, which corresponds good enough with experimental data. Distributions of density, temperature, pressure, heat and mass fluxes, both in a liquid and in vapor are also presented.

Adaptive NN control for discrete-time pure-feedback systems with unknown control direction under amplitude and rate actuator constraints.

PubMed

Chen, Weisheng

2009-07-01

This paper focuses on the problem of adaptive neural network tracking control for a class of discrete-time pure-feedback systems with unknown control direction under amplitude and rate actuator constraints. Two novel state-feedback and output-feedback dynamic control laws are established where the function tanh(.) is employed to solve the saturation constraint problem. Implicit function theorem and mean value theorem are exploited to deal with non-affine variables that are used as actual control. Radial basis function neural networks are used to approximate the desired input function. Discrete Nussbaum gain is used to estimate the unknown sign of control gain. The uniform boundedness of all closed-loop signals is guaranteed. The tracking error is proved to converge to a small residual set around the origin. A simulation example is provided to illustrate the effectiveness of control schemes proposed in this paper.

A Machine-Checked Proof of A State-Space Construction Algorithm

NASA Technical Reports Server (NTRS)

Catano, Nestor; Siminiceanu, Radu I.

2010-01-01

This paper presents the correctness proof of Saturation, an algorithm for generating state spaces of concurrent systems, implemented in the SMART tool. Unlike the Breadth First Search exploration algorithm, which is easy to understand and formalise, Saturation is a complex algorithm, employing a mutually-recursive pair of procedures that compute a series of non-trivial, nested local fixed points, corresponding to a chaotic fixed point strategy. A pencil-and-paper proof of Saturation exists, but a machine checked proof had never been attempted. The key element of the proof is the characterisation theorem of saturated nodes in decision diagrams, stating that a saturated node represents a set of states encoding a local fixed-point with respect to firing all events affecting only the node s level and levels below. For our purpose, we have employed the Prototype Verification System (PVS) for formalising the Saturation algorithm, its data structures, and for conducting the proofs.

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

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

The myth of plant species saturation

Treesearch

Thomas J. Stohlgren; David T. Barnett; Catherine S. Jarnevich; Curtis Flather; John Kartesz

2008-01-01

Plant species assemblages, communities or regional floras might be termed saturated when additional immigrant species are unsuccessful at establishing due to competitive exclusion or other inter-specific interactions, or when the immigration of species is off-set by extirpation of species. This is clearly not the case for state, regional or national floras in the USA...

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.

Absolute quantification methods in tissue near-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Matcher, Steven J.; Kirkpatrick, Peter J.; Nahid, K.; Cope, Mark; Delpy, David T.

1995-05-01

Recent work aimed at providing an absolute measurement of tissue haemoglobin saturation and a new instrument development, the spatially resolved spectrometer (SRS), are discussed. The theoretical basis of operation of this device and its hardware implementation are described and the results of validation studies on tissue simulating phantoms are presented as are preliminary measurements on human volunteers and observations on patients undergoing neurosurgery. In its present form the instrument appears to produce absolute haemoglobin saturation values for resting human skeletal muscle and the normally perfused human head which are rather low based on physiological expectations. However, we obtained a tight correlation between the saturation values measured by the SRS instrument and those obtained from blood-gas analysis of samples drawn from a jugular bulb catheter in one neurosurgery subject during clamping of the right carotid arteries.

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.

Partitioning and interfacial tracers for differentiating NAPL entrapment configuration: column-scale investigation.

PubMed

Dai, D; Barranco, F T; Illangasekare, T H

2001-12-15

Research on the use of partitioning and interfacial tracers has led to the development of techniques for estimating subsurface NAPL amount and NAPL-water interfacial area. Although these techniques have been utilized with some success at field sites, current application is limited largely to NAPL at residual saturation, such as for the case of post-remediation settings where mobile NAPL has been removed through product recovery. The goal of this study was to fundamentally evaluate partitioning and interfacial tracer behavior in controlled column-scale test cells for a range of entrapment configurations varying in NAPL saturation, with the results serving as a determinant of technique efficacy (and design protocol) for use with complexly distributed NAPLs, possibly at high saturation, in heterogeneous aquifers. Representative end members of the range of entrapment configurations observed under conditions of natural heterogeneity (an occurrence with residual NAPL saturation [discontinuous blobs] and an occurrence with high NAPL saturation [continuous free-phase LNAPL lens]) were evaluated. Study results indicated accurate prediction (using measured tracer retardation and equilibrium-based computational techniques) of NAPL amount and NAPL-water interfacial area for the case of residual NAPL saturation. For the high-saturation LNAPL lens, results indicated that NAPL-water interfacial area, but not NAPL amount (underpredicted by 35%), can be reasonably determined using conventional computation techniques. Underprediction of NAPL amount lead to an erroneous prediction of NAPL distribution, as indicated by the NAPL morphology index. In light of these results, careful consideration should be given to technique design and critical assumptions before applying equilibrium-based partitioning tracer methodology to settings where NAPLs are complexly entrapped, such as in naturally heterogeneous subsurface formations.

A 1H NMR method for the analysis of antigen-antibody interactions: binding of a peptide fragment of lysozyme to anti-lysozyme monoclonal antibody.

PubMed

Ito, W; Nishimura, M; Sakato, N; Fujio, H; Arata, Y

1987-09-01

A proton nuclear magnetic resonance (NMR) study is reported of the molecular structural basis of antigen-antibody interactions. An immunologically reactive proteolytic fragment corresponding to one of the antigenic regions on hen egg-white lysozyme (HEL) was used in combination with a monoclonal antibody that recognizes this site. Using spin diffusion, we prepared an antibody in which the magnetization of the antigen binding site was saturated by non-specific nuclear Overhauser effect. Under these conditions the effect of the saturation of the antibody was observed to spread over the peptide fragment through the antigen binding site. On the basis of the results obtained for the intermolecular nuclear Overhauser effect, we discuss how the peptide fragment interacts with the antibody. The side chains of aromatic residues, Trp, Tyr, and His, and of ionic residues, especially Arg, Lys, and Glu, are suggested to be important in the antigen-antibody interaction.

Gauging a Hydrocarbon Ruler by an Intrinsic Exciton Probe†

PubMed Central

Khan, M. Adil; Neale, Chris; Michaux, Catherine; Pomés, Régis; Privé, Gilbert G.; Woody, Robert W.; Bishop, Russell E.

2016-01-01

The structural basis of lipid acyl-chain selection by membrane-intrinsic enzymes is poorly understood because most integral membrane enzymes of lipid metabolism have proven refractory to structure determination; however, robust enzymes from the outer membranes of Gram-negative bacteria are now providing a first glimpse at the underlying mechanisms. The methylene unit resolution of the phospholipid: lipid A palmitoyltransferase PagP is determined by the hydrocarbon ruler, a 16-carbon saturated acyl-chain-binding pocket buried within the transmembrane β-barrel structure. Substitution of Gly88 lining the floor of the hydrocarbon ruler with Ala or Met makes the enzyme select specifically 15- or 12-carbon saturated acyl chains, respectively, indicating that hydrocarbon ruler depth determines acyl-chain selection. However, the Gly88Cys PagP resolution does not diminish linearly because it selects both 14- and 15-carbon saturated acyl chains. We discovered that an exciton, emanating from a buried Tyr26–Trp66 phenol–indole interaction, is extinguished by a local structural perturbation arising from the proximal Gly88Cys PagP sulfhydryl group. Site-specific S-methylation of the single Cys afforded Gly88Cys-S-methyl PagP, which reasserted both the exciton and methylene unit resolution by specifically selecting 13-carbon saturated acyl chains for transfer to lipid A. Unlike the other Gly88 substitutions, the Cys sulfhydryl group recedes from the hydrocarbon ruler floor and locally perturbs the subjacent Tyr26 and Trp66 aromatic rings. The resulting hydrocarbon ruler expansion thus occurs at the exciton’s expense and accommodates an extra methylene unit in the selected acyl chain. The hydrocarbon ruler–exciton juxtaposition endows PagP with a molecular gauge for probing the structural basis of lipid acyl-chain selection in a membrane-intrinsic environment. PMID:17375935

Finite-time synchronization of stochastic coupled neural networks subject to Markovian switching and input saturation.

PubMed

Selvaraj, P; Sakthivel, R; Kwon, O M

2018-06-07

This paper addresses the problem of finite-time synchronization of stochastic coupled neural networks (SCNNs) subject to Markovian switching, mixed time delay, and actuator saturation. In addition, coupling strengths of the SCNNs are characterized by mutually independent random variables. By utilizing a simple linear transformation, the problem of stochastic finite-time synchronization of SCNNs is converted into a mean-square finite-time stabilization problem of an error system. By choosing a suitable mode dependent switched Lyapunov-Krasovskii functional, a new set of sufficient conditions is derived to guarantee the finite-time stability of the error system. Subsequently, with the help of anti-windup control scheme, the actuator saturation risks could be mitigated. Moreover, the derived conditions help to optimize estimation of the domain of attraction by enlarging the contractively invariant set. Furthermore, simulations are conducted to exhibit the efficiency of proposed control scheme. Copyright © 2018 Elsevier Ltd. All rights reserved.

Swash saturation: an assessment of available models

NASA Astrophysics Data System (ADS)

Hughes, Michael G.; Baldock, Tom E.; Aagaard, Troels

2018-06-01

An extensive previously published (Hughes et al. Mar Geol 355, 88-97, 2014) field data set representing the full range of micro-tidal beach states (reflective, intermediate and dissipative) is used to investigate swash saturation. Two models that predict the behavior of saturated swash are tested: one driven by standing waves and the other driven by bores. Despite being based on entirely different premises, they predict similar trends in the limiting (saturated) swash height with respect to dependency on frequency and beach gradient. For a given frequency and beach gradient, however, the bore-driven model predicts a larger saturated swash height by a factor 2.5. Both models broadly predict the general behavior of swash saturation evident in the data, but neither model is accurate in detail. While swash saturation in the short-wave frequency band is common on some beach types, it does not always occur across all beach types. Further work is required on wave reflection/breaking and the role of wave-wave and wave-swash interactions to determine limiting swash heights on natural beaches.

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

Orthorhombic YBaCo{sub 4}O{sub 8.4} crystals as a result of saturation of hexagonal YBaCo{sub 4}O{sub 7} crystals with oxygen

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

Podberezskaya, N. V., E-mail: podberez@niic.nsc.ru; Bolotina, N. B., E-mail: nb-bolotina@mail.ru; Komarov, V. Yu., E-mail: komarov-v-y@niic.nsc.ru

Hexagonal YBaCo{sub 4}O{sub 7} crystals (sp. gr. P6{sub 3}mc, a{sub h} = 6.3058(4) Å, c{sub h} = 10.2442(7) Å, Z = 2) are saturated with oxygen to the YBaCo{sub 4}O{sub 8.4} composition and studied by X-ray diffraction (XRD) analysis. The saturation is completed by a structural first-order phase transition to orthorhombic crystals (sp. gr. Pbc2{sub 1}, a{sub o} = 31.8419(2) Å, b{sub o} = 10.9239(5) Å, c{sub o} = 10.0960(5) Å, Z = 20). The connection of two lattices is expressed in terms of the action of matrix (500/120/001) on the hexagonal basis. Five structural fragments of the same typemore » but with different degrees of order alternate along the long axis of the oxygen-saturated orthorhombic structure. The XRD data on single crystals differ from the results obtained by other researchers on ceramic samples; possible causes of these differences are discussed.« less

Multi-color space threshold segmentation and self-learning k-NN algorithm for surge test EUT status identification

NASA Astrophysics Data System (ADS)

Huang, Jian; Liu, Gui-xiong

2016-09-01

The identification of targets varies in different surge tests. A multi-color space threshold segmentation and self-learning k-nearest neighbor algorithm ( k-NN) for equipment under test status identification was proposed after using feature matching to identify equipment status had to train new patterns every time before testing. First, color space (L*a*b*, hue saturation lightness (HSL), hue saturation value (HSV)) to segment was selected according to the high luminance points ratio and white luminance points ratio of the image. Second, the unknown class sample S r was classified by the k-NN algorithm with training set T z according to the feature vector, which was formed from number of pixels, eccentricity ratio, compactness ratio, and Euler's numbers. Last, while the classification confidence coefficient equaled k, made S r as one sample of pre-training set T z '. The training set T z increased to T z+1 by T z ' if T z ' was saturated. In nine series of illuminant, indicator light, screen, and disturbances samples (a total of 21600 frames), the algorithm had a 98.65%identification accuracy, also selected five groups of samples to enlarge the training set from T 0 to T 5 by itself.

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.

[Aerosolized iloprost therapy for pulmonary hypertensive crisis in 4 patients with idiopathic pulmonary arterial hypertension].

PubMed

Deng, Ke-wu; Zhou, Yu-jie; Xu, Xi-qi; Wu, Ming-ying; Wang, Guo-hong; Bian, Hong; Chen, Bo; Wang, Chun-bo

2012-10-01

To summary the efficacy and safety of aerosolized iloprost in patients with pulmonary hypertensive crisis. On the basis of conventional therapy, aerosolized iloprost (10 µg per time for 10 - 15 min in 2 hours interval, 8 times per day) was administered to four patients with idiopathic pulmonary arterial hypertension and pulmonary hypertensive crisis. Blood pressure, heart rate, systemic artery oxygen saturation, systolic pulmonary arterial pressure (sPAP) measured by echocardiography and the adverse events were analyzed. After aerosolized iloprost therapy, sPAP was significantly decreased and systemic artery oxygen saturation was improved. Adverse events (nausea, vomiting, diarrhea, dry cough) were observed in two patients, and the iloprost use was stopped in one patient due to severe vomiting and diarrhea. Aerosolized iloprost could significantly reduce the sPAP and improve the systemic artery oxygen saturation in patients with pulmonary hypertension crisis.

Simulation of water-table aquifers using specified saturated thickness

USGS Publications Warehouse

Sheets, Rodney A.; Hill, Mary C.; Haitjema, Henk M.; Provost, Alden M.; Masterson, John P.

2014-01-01

Simulating groundwater flow in a water-table (unconfined) aquifer can be difficult because the saturated thickness available for flow depends on model-calculated hydraulic heads. It is often possible to realize substantial time savings and still obtain accurate head and flow solutions by specifying an approximate saturated thickness a priori, thus linearizing this aspect of the model. This specified-thickness approximation often relies on the use of the “confined” option in numerical models, which has led to confusion and criticism of the method. This article reviews the theoretical basis for the specified-thickness approximation, derives an error analysis for relatively ideal problems, and illustrates the utility of the approximation with a complex test problem. In the transient version of our complex test problem, the specified-thickness approximation produced maximum errors in computed drawdown of about 4% of initial aquifer saturated thickness even when maximum drawdowns were nearly 20% of initial saturated thickness. In the final steady-state version, the approximation produced maximum errors in computed drawdown of about 20% of initial aquifer saturated thickness (mean errors of about 5%) when maximum drawdowns were about 35% of initial saturated thickness. In early phases of model development, such as during initial model calibration efforts, the specified-thickness approximation can be a very effective tool to facilitate convergence. The reduced execution time and increased stability obtained through the approximation can be especially useful when many model runs are required, such as during inverse model calibration, sensitivity and uncertainty analyses, multimodel analysis, and development of optimal resource management scenarios.

The Sounds of Desaturation: A Survey of Commercial Pulse Oximeter Sonifications.

PubMed

Loeb, Robert G; Brecknell, Birgit; Sanderson, Penelope M

2016-05-01

The pulse oximeter has been a standard of care medical monitor for >25 years. Most manufacturers include a variable-pitch pulse tone in their pulse oximeters. Research has shown that the acoustic properties of variable-pitch tones are not standardized. In this study, we surveyed the properties of pulse tones from 21 pulse oximeters, consisting of 1 to 4 instruments of 11 different models and 8 brands. Our goals were to fully document the sounds over saturation values 0% to 100%, test whether tones become quieter at low saturation values, and create a public repository of pulse oximeter recordings for future use. A convenience sample of commercial pulse oximeters in use at one hospital was studied. Audiovisual recordings of each pulse oximeter's display and sounds were taken while it monitored a simulator starting at a saturation of 100% and slowly decreasing in 1% steps until the saturation reached 0%. Recorded pulse tones were analyzed for spectral frequency and total power. Audio files for each pulse oximeter containing 100 pulse tones, one at every saturation value, were created for inclusion in the repository. Recordings containing 509 to 1053 pulse tones were made from the 21 pulse oximeters. Fundamental frequencies at 100% saturation ranged from 479 to 921 Hz, and fundamental frequencies at 1% saturation ranged from 38 to 404 Hz. The pulse tones from all but one model pulse oximeter contained harmonics. Pulse tone step sizes were linear in 6 models and logarithmic in 6 models. Only 6 pulse oximeter models decreased the pulse tone pitch at every decrease in saturation; all others decreased the pitch at only select saturation thresholds. Five pulse oximeter models stopped decreasing pitch altogether once the saturation reached a certain lower threshold. Pulse tone power (perceived as loudness) changed with saturation level for all pulse oximeters, increasing above baseline as saturation decreased from 100% and decreasing to levels below baseline at low saturation values. Current pulse oximeters use different techniques to address the competing goals of (1) using pitch steps that are large enough to be readily perceived, and (2) conveying saturation values from 0 to 100 within a limited range of sound frequencies. From a clinical perspective, 2 techniques for increasing perceivability (increasing the frequency range and using ratio step sizes) have no drawback, but 2 techniques (not changing pitch at every saturation change and using a lower saturation cutoff) do have potential clinical drawbacks. On the basis of our findings, we have made suggestions for clinicians and manufacturers.

Social Construction: Vistas in Clinical Child and Adolescent Psychology

ERIC Educational Resources Information Center

Gergen, Kenneth J.; Lightfoot, Cynthia; Sydow, Lisa

2004-01-01

We explore here the potentials of a social constructionist orientation to knowledge for research and clinical practice. Dialogues on social construction emphasize the communal origins of knowledge. They stress the cultural basis of knowledge claims, the significance of language, the value saturation of all knowledge, and the significance of…

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.

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.

Investigation of diamond deposition by chemical vapor transport with hydrogen

NASA Astrophysics Data System (ADS)

Piekarczyk, Wladyslaw; Messier, Russell F.; Roy, Rustum; Engdahl, Chris

1990-12-01

The carbon-hydrogen chemical vapor transport system was examined in accordance with a four-stage transport model. A result of this examination is that graphite co-deposition could be avoided when diamond is deposited from gas solutions under-saturated with respect to diamond. Actual deposition experiments showed that this unusual requirement can be fulfilled but only for the condition that the transport distance between the carbon source and the substrate surface is short. In such a case diamond can be deposited equally from super-saturated as well as from under-saturated gas solutions. On the basis of thermodynamic considerations a possible explanation of this unusual phenomenon is given. It is shown that there is a possibility of deposition of diamond from both super-saturated as well as under-saturated gas solutions but only on the condition that they are in a non-equilibrium state generally called the activated state. A model of the diamond deposition process consisting of two steps is proposed. In the first step diamond and graphite are deposited simultaneously. The most important carbon deposition reaction is C2H2(g) + 2 H(g) C(diamond graphite) + CH(g). The amount of co-deposited graphite is not a direct function of the saturation state of the gas phase. In the second step graphite is etched according to the most probable reaction C(graphite) + 4 H(g) CH4(g). Atomic hydrogen in a super-equilibrium concentration is necessary not only to etch graphite but also to precipitate and graphite. 1.

Multiple scattering by infinitely long cylindrical glass inclusions in a saturated Biot porous medium of glass beads.

PubMed

Trabelsi, W; Franklin, H; Tinel, A

2016-05-01

The resonance spectrum of sets of two to five infinitely long parallel cylindrical glass inclusions in a fluid saturated porous matrix of unconsolidated glass beads is investigated. The ratio of bead diameters to inclusion diameters is 1/5. The far field form functions and the related phase derivatives are calculated by using an exact multiple scattering formalism and by assuming that the porous medium obeys Biot's model. In order to validate this hypothesis, comparisons between theory and experiments are done in the special case of a fast incident wave on a set of two and three inclusions.

Optical flow estimation on image sequences with differently exposed frames

NASA Astrophysics Data System (ADS)

Bengtsson, Tomas; McKelvey, Tomas; Lindström, Konstantin

2015-09-01

Optical flow (OF) methods are used to estimate dense motion information between consecutive frames in image sequences. In addition to the specific OF estimation method itself, the quality of the input image sequence is of crucial importance to the quality of the resulting flow estimates. For instance, lack of texture in image frames caused by saturation of the camera sensor during exposure can significantly deteriorate the performance. An approach to avoid this negative effect is to use different camera settings when capturing the individual frames. We provide a framework for OF estimation on such sequences that contain differently exposed frames. Information from multiple frames are combined into a total cost functional such that the lack of an active data term for saturated image areas is avoided. Experimental results demonstrate that using alternate camera settings to capture the full dynamic range of an underlying scene can clearly improve the quality of flow estimates. When saturation of image data is significant, the proposed methods show superior performance in terms of lower endpoint errors of the flow vectors compared to a set of baseline methods. Furthermore, we provide some qualitative examples of how and when our method should be used.

The use of distributed hydrological models for the Gard 2002 flash flood event: Analysis of associated hydrological processes

NASA Astrophysics Data System (ADS)

Braud, Isabelle; Roux, Hélène; Anquetin, Sandrine; Maubourguet, Marie-Madeleine; Manus, Claire; Viallet, Pierre; Dartus, Denis

2010-11-01

SummaryThis paper presents a detailed analysis of the September 8-9, 2002 flash flood event in the Gard region (southern France) using two distributed hydrological models: CVN built within the LIQUID® hydrological platform and MARINE. The models differ in terms of spatial discretization, infiltration and water redistribution representation, and river flow transfer. MARINE can also account for subsurface lateral flow. Both models are set up using the same available information, namely a DEM and a pedology map. They are forced with high resolution radar rainfall data over a set of 18 sub-catchments ranging from 2.5 to 99 km2 and are run without calibration. To begin with, models simulations are assessed against post field estimates of the time of peak and the maximum peak discharge showing a fair agreement for both models. The results are then discussed in terms of flow dynamics, runoff coefficients and soil saturation dynamics. The contribution of the subsurface lateral flow is also quantified using the MARINE model. This analysis highlights that rainfall remains the first controlling factor of flash flood dynamics. High rainfall peak intensities are very influential of the maximum peak discharge for both models, but especially for the CVN model which has a simplified overland flow transfer. The river bed roughness also influences the peak intensity and time. Soil spatial representation is shown to have a significant role on runoff coefficients and on the spatial variability of saturation dynamics. Simulated soil saturation is found to be strongly related with soil depth and initial storage deficit maps, due to a full saturation of most of the area at the end of the event. When activated, the signature of subsurface lateral flow is also visible in the spatial patterns of soil saturation with higher values concentrating along the river network. However, the data currently available do not allow the assessment of both patterns. The paper concludes with a set of recommendations for enhancing field observations in order to progress in process understanding and gather a larger set of data to improve the realism of distributed models.

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

Vapor Pressures of Anesthetic Agents at Temperatures Below 0°C and a Novel Anesthetic Delivery Device.

PubMed

Schenning, Katie J; Casson, Henry; Click, Sarah V; Brambrink, Lucas; Chatkupt, Thomas T; Alkayed, Nabil J; Hutchens, Michael P

2017-02-01

At room temperature, the vapor pressures of desflurane, isoflurane, and sevoflurane are well above the clinically useful range. We hypothesized that therapeutic concentrations of these agents could be achieved at temperatures below 0°C, but the vapor pressure-temperature relationship is unknown below 0. Second, we hypothesized that this relationship could be exploited to deliver therapeutic-range concentrations of anesthetic vapor. We therefore set out to determine the low temperature-vapor pressure relationships of each anesthetic agent, thereby identifying the saturated vapor concentration of each agent at any temperature below 0°C. To test our hypothesis, we measured the saturated vapor concentration at 1 atm of pressure for temperatures between -60 and 0°C, thus developing an empiric relationship for each agent. There was consistency in repeated experiments for all 3 agents. To test the empiric data, we constructed a digitally controlled thermoelectric anesthetic vaporizer, characterized the device, and used it to deliver anesthetic vapor to laboratory mice. We report, for the first time, the temperature-vapor pressure relationship at temperatures below 0°C for desflurane, isoflurane, and sevoflurane as well as the TMAC of these agents: the temperature at which the vapor pressure is equal to the minimum alveolar concentration. We describe the construction and limited validation of an anesthetic vaporizer prototype on the basis of this principle. We conclude that clinically relevant concentrations of volatile anesthetics may be achieved at low temperatures.

Nutrition Information to the Desktop: A Pilot Online Nutrition Course on Saturated Fat for Public Librarians Increases Knowledge, Expectancies, and Self-Efficacy

ERIC Educational Resources Information Center

Turner-McGrievy, Gabrielle M.; Campbell, Marci K.

2009-01-01

Objective: To assess the effectiveness of an online course for public librarians on helping patrons reduce saturated fat. Design: Pre- and posttest design along with a 6-month follow-up survey. Setting: Online nutrition course. Participants: 100 (8 males, 92 females) completed the course, and 29 completed the follow-up survey. Intervention:…

A Meta-Analysis to Determine the Impact of Restaurant Menu Labeling on Calories and Nutrients (Ordered or Consumed) in U.S. Adults

PubMed Central

Cantu-Jungles, Thaisa M.; McCormack, Lacey A.; Slaven, James E.; Slebodnik, Maribeth

2017-01-01

A systematic review and meta-analysis determined the effect of restaurant menu labeling on calories and nutrients chosen in laboratory and away-from-home settings in U.S. adults. Cochrane-based criteria adherent, peer-reviewed study designs conducted and published in the English language from 1950 to 2014 were collected in 2015, analyzed in 2016, and used to evaluate the effect of nutrition labeling on calories and nutrients ordered or consumed. Before and after menu labeling outcomes were used to determine weighted mean differences in calories, saturated fat, total fat, carbohydrate, and sodium ordered/consumed which were pooled across studies using random effects modeling. Stratified analysis for laboratory and away-from-home settings were also completed. Menu labeling resulted in no significant change in reported calories ordered/consumed in studies with full criteria adherence, nor the 14 studies analyzed with ≤1 unmet criteria, nor for change in total ordered carbohydrate, fat, and saturated fat (three studies) or ordered or consumed sodium (four studies). A significant reduction of 115.2 calories ordered/consumed in laboratory settings was determined when analyses were stratified by study setting. Menu labeling away-from-home did not result in change in quantity or quality, specifically for carbohydrates, total fat, saturated fat, or sodium, of calories consumed among U.S. adults. PMID:28973989

A Meta-Analysis to Determine the Impact of Restaurant Menu Labeling on Calories and Nutrients (Ordered or Consumed) in U.S. Adults.

PubMed

Cantu-Jungles, Thaisa M; McCormack, Lacey A; Slaven, James E; Slebodnik, Maribeth; Eicher-Miller, Heather A

2017-09-30

A systematic review and meta-analysis determined the effect of restaurant menu labeling on calories and nutrients chosen in laboratory and away-from-home settings in U.S. adults. Cochrane-based criteria adherent, peer-reviewed study designs conducted and published in the English language from 1950 to 2014 were collected in 2015, analyzed in 2016, and used to evaluate the effect of nutrition labeling on calories and nutrients ordered or consumed. Before and after menu labeling outcomes were used to determine weighted mean differences in calories, saturated fat, total fat, carbohydrate, and sodium ordered/consumed which were pooled across studies using random effects modeling. Stratified analysis for laboratory and away-from-home settings were also completed. Menu labeling resulted in no significant change in reported calories ordered/consumed in studies with full criteria adherence, nor the 14 studies analyzed with ≤1 unmet criteria, nor for change in total ordered carbohydrate, fat, and saturated fat (three studies) or ordered or consumed sodium (four studies). A significant reduction of 115.2 calories ordered/consumed in laboratory settings was determined when analyses were stratified by study setting. Menu labeling away-from-home did not result in change in quantity or quality, specifically for carbohydrates, total fat, saturated fat, or sodium, of calories consumed among U.S. adults.

Using random forests to explore the effects of site attributes and soil properties on near-saturated and saturated hydraulic conductivity

NASA Astrophysics Data System (ADS)

Jorda, Helena; Koestel, John; Jarvis, Nicholas

2014-05-01

Knowledge of the near-saturated and saturated hydraulic conductivity of soil is fundamental for understanding important processes like groundwater contamination risks or runoff and soil erosion. Hydraulic conductivities are however difficult and time-consuming to determine by direct measurements, especially at the field scale or larger. So far, pedotransfer functions do not offer an especially reliable alternative since published approaches exhibit poor prediction performances. In our study we aimed at building pedotransfer functions by growing random forests (a statistical learning approach) on 486 datasets from the meta-database on tension-disk infiltrometer measurements collected from peer-reviewed literature and recently presented by Jarvis et al. (2013, Influence of soil, land use and climatic factors on the hydraulic conductivity of soil. Hydrol. Earth Syst. Sci. 17(12), 5185-5195). When some data from a specific source publication were allowed to enter the training set whereas others were used for validation, the results of a 10-fold cross-validation showed reasonable coefficients of determination of 0.53 for hydraulic conductivity at 10 cm tension, K10, and 0.41 for saturated conductivity, Ks. The estimated average annual temperature and precipitation at the site were the most important predictors for K10, while bulk density and estimated average annual temperature were most important for Ks prediction. The soil organic carbon content and the diameter of the disk infiltrometer were also important for the prediction of both K10 and Ks. However, coefficients of determination were around zero when all datasets of a specific source publication were excluded from the training set and exclusively used for validation. This may indicate experimenter bias, or that better predictors have to be found or that a larger dataset has to be used to infer meaningful pedotransfer functions for saturated and near-saturated hydraulic conductivities. More research is in progress to further elucidate this question.

Management strategies of iron accumulation in a captive population of black rhinoceroses (Diceros bicornis minor).

PubMed

Mylniczenko, Natalie D; Sullivan, Kathleen E; Corcoran, Michelle E; Fleming, Gregory J; Valdes, Eduardo V

2012-09-01

During routine health screens for black rhinoceroses (Diceros bicornis minor) in a captive setting, serum iron and ferritin were analyzed as well as total iron binding capacity and total iron saturation. Trends for ferritin and percent iron saturation showed steady increases since 2003 in four of four animals (three males; one female) with two animals (one male; one female) consistently showing higher elevations over conspecifics. The historical diet had been comprised of a commercial or in-house complete pelleted feed; several species of fresh browse, Bermuda grass, alfalfa and timothy hays, as well as enrichment and training items (apples, carrots, sweet potatoes, and a small amount of leafy greens and vegetables). In 2009, one of the three male rhinoceroses showed a threefold increase in ferritin and concurrently exhibited clinical signs of lethargy, decreased appetite, and disinterest in training. The lone female showed a twofold increase; she also became reproductively acyclic in the prior year. The male was immobilized for examination and phlebotomy. During the same time period, a new version of the complete pelleted feed, with a reduced amount of iron, was introduced. Subsequent to the diet change, the male's ferritin levels have consistently declined, and the female started cycling again. Even with these corrective steps to reduce iron levels, levels of iron saturation remained high, and ferritin levels were still above 1,500 ng/ml. Therapeutic phlebotomy was instituted via a rigorous training program that allowed phlebotomies over a 30-min time frame. This was possible because of a long-term training program for the animals, consistent training personnel, routine collection of samples on a monthly basis, and general comfort level of the animals in the restraint chute. The results of this integrated approach showed some significant improvements and an overall positive impact on the animals.

Karst system vadose zone hydrodynamics highlighted by an integrative geophysical and hydrogeological monitoring

NASA Astrophysics Data System (ADS)

Watlet, A.; Van Camp, M. J.; Francis, O.; Poulain, A.; Hallet, V.; Rochez, G.; Kaufmann, O.

2015-12-01

The vadose zone of karst systems plays an important role on the water dynamics. In particular, temporary perched aquifers can appear in the subsurface due to changes of climate conditions, diminished evapotranspiration and differences of porosity relative to deeper layers. It is therefore crucial, but challenging, to separate the hydrological signature of the vadose zone from the one of the saturated zone for understanding hydrological processes that occur in the vadose zone. Although many difficulties are usually encountered when studying karst environments due to their heterogeneities, cave systems offer an outstanding opportunity to investigate vadose zone from the inside with various techniques. We present results covering two years of hydrogeological and geophysical monitoring at the Rochefort Cave Laboratory (RCL), located in the Variscan fold-and-thrust belt (Belgium), a region that shows many karstic networks within Devonian limestone units. Hydrogeological data such as flows and levels monitoring or tracer tests performed in both vadose and saturated zones bring valuable information on the hydrological context of the studied area. Combining those results with geophysical measurements allows validating and imaging them with more integrative techniques. A microgravimetric monitoring involves a superconducting gravimeter continuously measuring at the surface of the RCL. Early in 2015, a second relative gravimeter was installed in the underlying cave system located 35 meters below the surface. This set up allows highlighting vadose gravity changes. These relative measurements are calibrated using an absolute gravimeter. 12 additional stations (7 at the surface, 5 in the cave) are monitored on a monthly basis by a spring gravimeter. To complete these gravimetric measurements, the site has been equipped with a permanent Electrical Resistivity Tomography (ERT) monitoring system comprising an uncommon array of surface, borehole and cave electrodes. Although such an unconventional ERT setup is challenging in terms of data processing and interpretation, it provides valuable data for inferring variations of the vadose zone saturation rate.

Identification of the altered pyrrole in the isomeric sulfmyoglobins: hyperfine shift patterns as indicators of ring saturation in ferric chlorins.

PubMed

Chatfield, M J; La Mar, G N; Smith, K M; Leung, H K; Pandey, R K

1988-03-08

Analysis of the 1H NMR hyperfine shift patterns of isomeric sulfmyoglobins is carried out in the met-aquo and met-cyano states to determine the site of saturation in each protein. The utility of the patterns for structure elucidation is established by specific deuterium labeling of the heme methyls of the terminal base product. On the basis of the known saturation of ring B in this isomer [Chatfield, M.J., La Mar, G.N., Lecomte, J.T.J., Balch, A.L., Smith, K.M., & Langry, K.C. (1986) J. Am. Chem. Soc. 108, 7108-7110], the methyl resonance of the saturated ring is found to have strongly attenuated contact shift. Thus, the heme methyl contact shift pattern is diagnostic for the saturated pyrrole in the high-spin state. This rationale is then applied to analyze the assigned NMR spectra of the initial and terminal acid sulfmyoglobin products, revealing that the same ring B is saturated in each isomer. In contrast, the heme methyl contact shift pattern in low-spin ferric complexes reveals that the methyls both on the affected pyrrole and on the trans pyrrole are influenced similarly on sulfmyoglobin formation, precluding the use of this methyl shift pattern as a unique indicator of the site of saturation. Identification of exchangeable proximal histidine resonances for met-aquo sulfmyoglobin complexes with shifts similar to that in native myoglobin dictates inconsequential axial alterations in the sulfmyoglobins, while location of downfield meso proton resonances analogous to those of the native protein demonstrates the retention of the coordinate water in the active site of met-sulfmyoglobin.

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.

High-quality unsaturated zone hydraulic property data for hydrologic applications

USGS Publications Warehouse

Perkins, Kimberlie; Nimmo, John R.

2009-01-01

In hydrologic studies, especially those using dynamic unsaturated zone moisture modeling, calculations based on property transfer models informed by hydraulic property databases are often used in lieu of measured data from the site of interest. Reliance on database-informed predicted values has become increasingly common with the use of neural networks. High-quality data are needed for databases used in this way and for theoretical and property transfer model development and testing. Hydraulic properties predicted on the basis of existing databases may be adequate in some applications but not others. An obvious problem occurs when the available database has few or no data for samples that are closely related to the medium of interest. The data set presented in this paper includes saturated and unsaturated hydraulic conductivity, water retention, particle-size distributions, and bulk properties. All samples are minimally disturbed, all measurements were performed using the same state of the art techniques and the environments represented are diverse.

Comparative magnetic measurements on social insects

NASA Astrophysics Data System (ADS)

Ferreira, Jandira; Cernicchiaro, Geraldo; Winklhofer, Michael; Dutra, Humberto; de Oliveira, Paulo S.; S. Esquivel, Darci M.; Wajnberg, Eliane

2005-03-01

Biogenic magnetite has been detected in several species of social insects and may well form the basis of a magnetic sensory system in these animals, although other physiological functions are possible, too. We report here on hysteresis measurements on honeybees ( Apis mellifera) and the termite Neocapritermes opacus. The ratio of saturation remanence to saturation magnetization, Jrs/ Js, was determined as 0.11 (0.15) in bees (termite), the coercive force Hc as 90 (50 Oe). The magnetic remanence is generally low (of the order of 10 -6 emu per individual). The values obtained are similar to the ones reported previously on a migratory ant species, which suggests that biomineralization of magnetic material in social insects may underlie a generic process.

NIMROD modeling of quiescent H-mode: reconstruction considerations and saturation mechanism

NASA Astrophysics Data System (ADS)

King, J. R.; Burrell, K. H.; Garofalo, A. M.; Groebner, R. J.; Kruger, S. E.; Pankin, A. Y.; Snyder, P. B.

2017-02-01

The extended-MHD NIMROD code (Sovinec and King 2010 J. Comput. Phys. 229 5803) models broadband-MHD activity from a reconstruction of a quiescent H-mode shot on the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614). Computations with the reconstructed toroidal and poloidal ion flows exhibit low-{{n}φ} perturbations ({{n}φ}≃ 1 -5) that grow and saturate into a turbulent-like MHD state. The workflow used to project the reconstructed state onto the NIMROD basis functions re-solves the Grad-Shafranov equation and extrapolates profiles to include scrape-off-layer currents. Evaluation of the transport from the turbulent-like MHD state leads to a relaxation of the density and temperature profiles.

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.

Integration of airborne Thematic Mapper Simulator (TMS) data and digitized aerial photography via an ISH transformation. [Intensity Saturation Hue

NASA Technical Reports Server (NTRS)

Ambrosia, Vincent G.; Myers, Jeffrey S.; Ekstrand, Robert E.; Fitzgerald, Michael T.

1991-01-01

A simple method for enhancing the spatial and spectral resolution of disparate data sets is presented. Two data sets, digitized aerial photography at a nominal spatial resolution 3,7 meters and TMS digital data at 24.6 meters, were coregistered through a bilinear interpolation to solve the problem of blocky pixel groups resulting from rectification expansion. The two data sets were then subjected to intensity-saturation-hue (ISH) transformations in order to 'blend' the high-spatial-resolution (3.7 m) digitized RC-10 photography with the high spectral (12-bands) and lower spatial (24.6 m) resolution TMS digital data. The resultant merged products make it possible to perform large-scale mapping, ease photointerpretation, and can be derived for any of the 12 available TMS spectral bands.

Frequency-dependent processing and interpretation (FDPI) of seismic data for identifying, imaging and monitoring fluid-saturated underground reservoirs

DOEpatents

Goloshubin, Gennady M.; Korneev, Valeri A.

2006-11-14

A method for identifying, imaging and monitoring dry or fluid-saturated underground reservoirs using seismic waves reflected from target porous or fractured layers is set forth. Seismic imaging the porous or fractured layer occurs by low pass filtering of the windowed reflections from the target porous or fractured layers leaving frequencies below low-most corner (or full width at half maximum) of a recorded frequency spectra. Additionally, the ratio of image amplitudes is shown to be approximately proportional to reservoir permeability, viscosity of fluid, and the fluid saturation of the porous or fractured layers.

Frequency-dependent processing and interpretation (FDPI) of seismic data for identifying, imaging and monitoring fluid-saturated underground reservoirs

DOEpatents

Goloshubin, Gennady M.; Korneev, Valeri A.

2005-09-06

A method for identifying, imaging and monitoring dry or fluid-saturated underground reservoirs using seismic waves reflected from target porous or fractured layers is set forth. Seismic imaging the porous or fractured layer occurs by low pass filtering of the windowed reflections from the target porous or fractured layers leaving frequencies below low-most corner (or full width at half maximum) of a recorded frequency spectra. Additionally, the ratio of image amplitudes is shown to be approximately proportional to reservoir permeability, viscosity of fluid, and the fluid saturation of the porous or fractured layers.

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.

Towards a psychopathology specific to Substance Use Disorder: Should emotional responses to life events be included?

PubMed

Maremmani, Angelo G I; Maiello, Marco; Carbone, Manuel Glauco; Pallucchini, Alessandro; Brizzi, Francesca; Belcari, Iacopo; Conversano, Ciro; Perugi, Giulio; Maremmani, Icro

2018-01-01

The severity of emotional responses to life events (PTSD spectrum) as part of Post Traumatic Stress Disorder (PTSD) in Substance Use Disorder (SUD) patients has often been considered from a unitary perspective. Light has also been shed on the possible definition of a specific psychopathology of SUD patients. This psychopathology has been proved to be independent of treatment choice, of being active in using substances, of lifetime psychiatric comorbidity and primary substance of abuse (heroin, alcohol, cocaine). To further support this unitary perspective, in this study we have compared the severity and typology of the five psychopathological dimensions found in SUD patients, by dividing 93 HUD patients (77.4% males and 22.6% females), characterized by the lifetime absence of exposure to actual or threatened death, serious injury, or sexual violence, on the basis of the severity of their PTSD spectrum. We used the cut-off that differentiated people developing (High PTSD spectrum; H-PTSD/S) or not developing (Low PTSD spectrum; L-PTSD/S) a PTSD after the earthquake that hit L'Aquila, Italy, in April 2009. Using a canonical correlation analysis, the significant (p<0.001) canonical variate set-one (psychopathology) is saturated negatively by "panic anxiety" and positively by the "worthlessness-being trapped" and "violence-suicide" dimensions. Set-two (PTSD spectrum) is saturated negatively by "emotional, physical and cognitive responses to loss and traumas", and positively by "grief reactions", "re-experiencing numbing", "arousal symptoms" and "personality traits". When comparing the two groups, all five psychopathological dimensions were significantly more severe in H-PTSD/S patients, who were distinguished by higher values of worthlessness-being trapped, sensitivity-psychoticism and violence-suicide symptomatology. No differences were observed regarding the typology of psychopathology. This study further supports the SUD-PTSD spectrum unitary perspective and argues in favor of the inclusion of the PTSD spectrum in the psychopathology of SUD. Copyright © 2017 Elsevier Inc. All rights reserved.

Lead and Antimony Speciation in Shooting Range Soils: Molecular Scale Analysis, Temporal Trends and Mobility

DTIC Science & Technology

2017-11-20

35 Figure 25. Effects of saturation time on Pb concentrations as a function of soil type and column...36 Figure 26. Effects of saturation time on Sb concentrations as a function of soil type and column set (a...representation of the oxygen -terminated full layer termination surface of hematite ( ) (second octahedral layer and those beneath are not shown for clarity) ; (D

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.

Robust adaptive backstepping neural networks control for spacecraft rendezvous and docking with input saturation.

PubMed

Xia, Kewei; Huo, Wei

2016-05-01

This paper presents a robust adaptive neural networks control strategy for spacecraft rendezvous and docking with the coupled position and attitude dynamics under input saturation. Backstepping technique is applied to design a relative attitude controller and a relative position controller, respectively. The dynamics uncertainties are approximated by radial basis function neural networks (RBFNNs). A novel switching controller consists of an adaptive neural networks controller dominating in its active region combined with an extra robust controller to avoid invalidation of the RBFNNs destroying stability of the system outside the neural active region. An auxiliary signal is introduced to compensate the input saturation with anti-windup technique, and a command filter is employed to approximate derivative of the virtual control in the backstepping procedure. Globally uniformly ultimately bounded of the relative states is proved via Lyapunov theory. Simulation example demonstrates effectiveness of the proposed control scheme. Copyright © 2016 ISA. Published by Elsevier Ltd. All rights reserved.

Strengthening mechanism of cemented hydrate-bearing sand at microscales

NASA Astrophysics Data System (ADS)

Yoneda, Jun; Jin, Yusuke; Katagiri, Jun; Tenma, Norio

2016-07-01

On the basis of hypothetical particle-level mechanisms, several constitutive models of hydrate-bearing sediments have been proposed previously for gas production. However, to the best of our knowledge, the microstructural large-strain behaviors of hydrate-bearing sediments have not been reported to date because of the experimental challenges posed by the high-pressure and low-temperature testing conditions. Herein, a novel microtriaxial testing apparatus was developed, and the mechanical large-strain behavior of hydrate-bearing sediments with various hydrate saturation values (Sh = 0%, 39%, and 62%) was analyzed using microfocus X-ray computed tomography. Patchy hydrates were observed in the sediments at Sh = 39%. The obtained stress-strain relationships indicated strengthening with increasing hydrate saturation and a brittle failure mode of the hydrate-bearing sand. Localized deformations were quantified via image processing at the submillimeter and micrometer scale. Shear planes and particle deformation and/or rotation were detected, and the shear band thickness decreased with increasing hydrate saturation.

Failure Mechanism of Cemented Hydrate-bearing Sand at Microscales

NASA Astrophysics Data System (ADS)

Yoneda, J.; Jin, Y.; Katagiri, J.; Tenma, N.

2016-12-01

On the basis of hypothetical particle-level mechanisms, several constitutive models of hydrate-bearing sediments have been proposed previously for gas production. However, to the best of our knowledge, the microstructural large-strain behaviors of hydrate-bearing sediments has not been reported to date because of the experimental challenges posed by the high-pressure and low-temperature testing conditions. Herein, as a part of a Japanese National hydrate research program (MH21, funded by METI), a novel microtriaxial testing apparatus was developed, and the mechanical large strain behavior of hydrate-bearing sediments with various hydrate saturation values (Sh = 0%, 39%, and 62%) were analyzed using microfocus X-ray computed tomography. Patchy hydrates were observed in the sediments at Sh = 39%. The obtained stress-strain relationships indicated strengthening with increasing hydrate saturation and a brittle failure mode of the hydrate-bearing sand. Localized deformations were quantified via image processing at the submillimeter and micrometer scale. Shear planes and particle deformation and/or rotation were detected, and the shear band thickness decreased with increasing hydrate saturation.

Buckminsterfullerene's (C60) octanol-water partition coefficient (Kow) and aqueous solubility.

PubMed

Jafvert, Chad T; Kulkarni, Pradnya P

2008-08-15

To assess the risk and fate of fullerene C60 in the environment, its water solubility and partition coefficients in various systems are useful. In this study, the log Kow of C60 was measured to be 6.67, and the toluene-water partition coefficient was measured at log Ktw = 8.44. From these values and the respective solubilities of C60 in water-saturated octanol and water-saturated toluene, C60's aqueous solubility was calculated at 7.96 ng/L(1.11 x 10(-11) M) for the organic solvent-saturated aqueous phase. Additionally, the solubility of C60 was measured in mixtures of ethanol-water and tetrahydrofuran-water and modeled with Wohl's equation to confirm the accuracy of the calculated solubility value. Results of a generator column experiment strongly support the hypothesis that clusters form at aqueous concentrations below or near this calculated solubility. The Kow value is compared to those of other hydrophobic organic compounds, and bioconcentration factors for C60 were estimated on the basis of Kow.

3D-MHD Simulations of the Madison Dynamo Experiment

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Forest, C. B.; Wright, J. C.; O'Connell, R.

2003-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a 3-D pseudo-spectral simulation of the MHD equations; results of the simulations are used to predict behavior of the experiment. The code solves the self-consistent full evolution of the magnetic and velocity fields. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and fourth order finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James [Proc. R. Soc. Lond. A 425. 407-429 (1989)]. Initial results indicate that saturation of the magnetic field occurs so that the resulting perturbed backreaction of the induced magnetic field changes the velocity field such that it would no longer be linearly unstable, suggesting non-linear terms are necessary for explaining the resulting state. Saturation and self-excitation depend in detail upon the magnetic Prandtl number.

Elastic velocity models for gas-hydrate-bearing sediments-a comparison

NASA Astrophysics Data System (ADS)

Chand, Shyam; Minshull, Tim A.; Gei, Davide; Carcione, José M.

2004-11-01

The presence of gas hydrate in oceanic sediments is mostly identified by bottom-simulating reflectors (BSRs), reflection events with reversed polarity following the trend of the seafloor. Attempts to quantify the amount of gas hydrate present in oceanic sediments have been based mainly on the presence or absence of a BSR and its relative amplitude. Recent studies have shown that a BSR is not a necessary criterion for the presence of gas hydrates, but rather its presence depends on the type of sediments and the in situ conditions. The influence of hydrate on the physical properties of sediments overlying the BSR is determined by the elastic properties of their constituents and on sediment microstructure. In this context several approaches have been developed to predict the physical properties of sediments, and thereby quantify the amount of gas/gas hydrate present from observed deviations of these properties from those predicted for sediments without gas hydrate. We tested four models: the empirical weighted equation (WE); the three-phase effective-medium theory (TPEM); the three-phase Biot theory (TPB) and the differential effective-medium theory (DEM). We compared these models for a range of variables (porosity and clay content) using standard values for physical parameters. The comparison shows that all the models predict sediment properties comparable to field values except for the WE model at lower porosities and the TPB model at higher porosities. The models differ in the variation of velocity with porosity and clay content. The variation of velocity with hydrate saturation is also different, although the range is similar. We have used these models to predict velocities for field data sets from sediment sections with and without gas hydrates. The first is from the Mallik 2L-38 well, Mackenzie Delta, Canada, and the second is from Ocean Drilling Program (ODP) Leg 164 on Blake Ridge. Both data sets have Vp and Vs information along with the composition and porosity of the matrix. Models are considered successful if predictions from both Vp and Vs match hydrate saturations inferred from other data. Three of the models predict consistent hydrate saturations of 60-80 per cent from both Vp and Vs from log and vertical seismic profiling data for the Mallik 2L-38 well data set, but the TPEM model predicts 20 per cent higher saturations, as does the DEM model with a clay-water starting medium. For the clay-rich sediments of Blake Ridge, the DEM, TPEM and WE models predict 10-20 per cent hydrate saturation from Vp data, comparable to that inferred from resistivity data. The hydrate saturation predicted by the TPB model from Vp is higher. Using Vs data, the DEM and TPEM models predict very low or zero hydrate saturation while the TPB and WE models predict hydrate saturation very much higher than those predicted from Vp data. Low hydrate saturations are observed to have little effect on Vs. The hydrate phase appears to be connected within the sediment microstructure even at low saturations.

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.

Validating a spatially distributed hydrological model with soil morphology data

NASA Astrophysics Data System (ADS)

Doppler, T.; Honti, M.; Zihlmann, U.; Weisskopf, P.; Stamm, C.

2013-10-01

Spatially distributed hydrological models are popular tools in hydrology and they are claimed to be useful to support management decisions. Despite the high spatial resolution of the computed variables, calibration and validation is often carried out only on discharge time-series at specific locations due to the lack of spatially distributed reference data. Because of this restriction, the predictive power of these models, with regard to predicted spatial patterns, can usually not be judged. An example of spatial predictions in hydrology is the prediction of saturated areas in agricultural catchments. These areas can be important source areas for the transport of agrochemicals to the stream. We set up a spatially distributed model to predict saturated areas in a 1.2 km2 catchment in Switzerland with moderate topography. Around 40% of the catchment area are artificially drained. We measured weather data, discharge and groundwater levels in 11 piezometers for 1.5 yr. For broadening the spatially distributed data sets that can be used for model calibration and validation, we translated soil morphological data available from soil maps into an estimate of the duration of soil saturation in the soil horizons. We used redox-morphology signs for these estimates. This resulted in a data set with high spatial coverage on which the model predictions were validated. In general, these saturation estimates corresponded well to the measured groundwater levels. We worked with a model that would be applicable for management decisions because of its fast calculation speed and rather low data requirements. We simultaneously calibrated the model to the groundwater levels in the piezometers and discharge. The model was able to reproduce the general hydrological behavior of the catchment in terms of discharge and absolute groundwater levels. However, the accuracy of the groundwater level predictions was not high enough to be used for the prediction of saturated areas. The groundwater level dynamics were not adequately reproduced and the predicted spatial patterns of soil saturation did not correspond to the patterns estimated from the soil map. Our results indicate that an accurate prediction of the groundwater level dynamics of the shallow groundwater in our catchment that is subject to artificial drainage would require a more complex model. Especially high spatial resolution and very detailed process representations at the boundary between the unsaturated and the saturated zone are expected to be crucial. The data needed for such a detailed model are not generally available. The high computational demand and the complex model setup would require more resources than the direct identification of saturated areas in the field. This severely hampers the practical use of such models despite their usefulness for scientific purposes.

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.

An analysis of value function learning with piecewise linear control

NASA Astrophysics Data System (ADS)

Tutsoy, Onder; Brown, Martin

2016-05-01

Reinforcement learning (RL) algorithms attempt to learn optimal control actions by iteratively estimating a long-term measure of system performance, the so-called value function. For example, RL algorithms have been applied to walking robots to examine the connection between robot motion and the brain, which is known as embodied cognition. In this paper, RL algorithms are analysed using an exemplar test problem. A closed form solution for the value function is calculated and this is represented in terms of a set of basis functions and parameters, which is used to investigate parameter convergence. The value function expression is shown to have a polynomial form where the polynomial terms depend on the plant's parameters and the value function's discount factor. It is shown that the temporal difference error introduces a null space for the differenced higher order basis associated with the effects of controller switching (saturated to linear control or terminating an experiment) apart from the time of the switch. This leads to slow convergence in the relevant subspace. It is also shown that badly conditioned learning problems can occur, and this is a function of the value function discount factor and the controller switching points. Finally, a comparison is performed between the residual gradient and TD(0) learning algorithms, and it is shown that the former has a faster rate of convergence for this test problem.

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

Symbolic Computation of Strongly Connected Components Using Saturation

NASA Technical Reports Server (NTRS)

Zhao, Yang; Ciardo, Gianfranco

2010-01-01

Finding strongly connected components (SCCs) in the state-space of discrete-state models is a critical task in formal verification of LTL and fair CTL properties, but the potentially huge number of reachable states and SCCs constitutes a formidable challenge. This paper is concerned with computing the sets of states in SCCs or terminal SCCs of asynchronous systems. Because of its advantages in many applications, we employ saturation on two previously proposed approaches: the Xie-Beerel algorithm and transitive closure. First, saturation speeds up state-space exploration when computing each SCC in the Xie-Beerel algorithm. Then, our main contribution is a novel algorithm to compute the transitive closure using saturation. Experimental results indicate that our improved algorithms achieve a clear speedup over previous algorithms in some cases. With the help of the new transitive closure computation algorithm, up to 10(exp 150) SCCs can be explored within a few seconds.

NIMROD modeling of quiescent H-mode: Reconstruction considerations and saturation mechanism

DOE PAGES

King, Jacob R.; Burrell, Keith H.; Garofalo, Andrea M.; ...

2016-09-30

The extended-MHD NIMROD code (Sovinec and King 2010 J. Comput. Phys. 229 5803) models broadband-MHD activity from a reconstruction of a quiescent H-mode shot on the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614). Computations with the reconstructed toroidal and poloidal ion flows exhibit low-n Φ perturbations (n Φ ≃1–5) that grow and saturate into a turbulent-like MHD state. The workflow used to project the reconstructed state onto the NIMROD basis functions re-solves the Grad–Shafranov equation and extrapolates profiles to include scrape-off-layer currents. In conclusion, evaluation of the transport from the turbulent-like MHD state leads to a relaxation of themore » density and temperature profiles.« less

NIMROD modeling of quiescent H-mode: Reconstruction considerations and saturation mechanism

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

King, Jacob R.; Burrell, Keith H.; Garofalo, Andrea M.

The extended-MHD NIMROD code (Sovinec and King 2010 J. Comput. Phys. 229 5803) models broadband-MHD activity from a reconstruction of a quiescent H-mode shot on the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614). Computations with the reconstructed toroidal and poloidal ion flows exhibit low-n Φ perturbations (n Φ ≃1–5) that grow and saturate into a turbulent-like MHD state. The workflow used to project the reconstructed state onto the NIMROD basis functions re-solves the Grad–Shafranov equation and extrapolates profiles to include scrape-off-layer currents. In conclusion, evaluation of the transport from the turbulent-like MHD state leads to a relaxation of themore » density and temperature profiles.« less

A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols

NASA Astrophysics Data System (ADS)

Krieger, Ulrich K.; Siegrist, Franziska; Marcolli, Claudia; Emanuelsson, Eva U.; Gøbel, Freya M.; Bilde, Merete; Marsh, Aleksandra; Reid, Jonathan P.; Huisman, Andrew J.; Riipinen, Ilona; Hyttinen, Noora; Myllys, Nanna; Kurtén, Theo; Bannan, Thomas; Percival, Carl J.; Topping, David

2018-01-01

To predict atmospheric partitioning of organic compounds between gas and aerosol particle phase based on explicit models for gas phase chemistry, saturation vapor pressures of the compounds need to be estimated. Estimation methods based on functional group contributions require training sets of compounds with well-established saturation vapor pressures. However, vapor pressures of semivolatile and low-volatility organic molecules at atmospheric temperatures reported in the literature often differ by several orders of magnitude between measurement techniques. These discrepancies exceed the stated uncertainty of each technique which is generally reported to be smaller than a factor of 2. At present, there is no general reference technique for measuring saturation vapor pressures of atmospherically relevant compounds with low vapor pressures at atmospheric temperatures. To address this problem, we measured vapor pressures with different techniques over a wide temperature range for intercomparison and to establish a reliable training set. We determined saturation vapor pressures for the homologous series of polyethylene glycols (H - (O - CH2 - CH2)n - OH) for n = 3 to n = 8 ranging in vapor pressure at 298 K from 10-7 to 5×10-2 Pa and compare them with quantum chemistry calculations. Such a homologous series provides a reference set that covers several orders of magnitude in saturation vapor pressure, allowing a critical assessment of the lower limits of detection of vapor pressures for the different techniques as well as permitting the identification of potential sources of systematic error. Also, internal consistency within the series allows outlying data to be rejected more easily. Most of the measured vapor pressures agreed within the stated uncertainty range. Deviations mostly occurred for vapor pressure values approaching the lower detection limit of a technique. The good agreement between the measurement techniques (some of which are sensitive to the mass accommodation coefficient and some not) suggests that the mass accommodation coefficients of the studied compounds are close to unity. The quantum chemistry calculations were about 1 order of magnitude higher than the measurements. We find that extrapolation of vapor pressures from elevated to atmospheric temperatures is permissible over a range of about 100 K for these compounds, suggesting that measurements should be performed best at temperatures yielding the highest-accuracy data, allowing subsequent extrapolation to atmospheric temperatures.

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.

Investigation of Slow-wave Activity Saturation during Surgical Anesthesia Reveals a Signature of Neural Inertia in Humans.

PubMed

Warnaby, Catherine E; Sleigh, Jamie W; Hight, Darren; Jbabdi, Saad; Tracey, Irene

2017-10-01

Previously, we showed experimentally that saturation of slow-wave activity provides a potentially individualized neurophysiologic endpoint for perception loss during anesthesia. Furthermore, it is clear that induction and emergence from anesthesia are not symmetrically reversible processes. The observed hysteresis is potentially underpinned by a neural inertia mechanism as proposed in animal studies. In an advanced secondary analysis of 393 individual electroencephalographic data sets, we used slow-wave activity dose-response relationships to parameterize slow-wave activity saturation during induction and emergence from surgical anesthesia. We determined whether neural inertia exists in humans by comparing slow-wave activity dose responses on induction and emergence. Slow-wave activity saturation occurs for different anesthetics and when opioids and muscle relaxants are used during surgery. There was wide interpatient variability in the hypnotic concentrations required to achieve slow-wave activity saturation. Age negatively correlated with power at slow-wave activity saturation. On emergence, we observed abrupt decreases in slow-wave activity dose responses coincident with recovery of behavioral responsiveness in ~33% individuals. These patients are more likely to have lower power at slow-wave activity saturation, be older, and suffer from short-term confusion on emergence. Slow-wave activity saturation during surgical anesthesia implies that large variability in dosing is required to achieve a targeted potential loss of perception in individual patients. A signature for neural inertia in humans is the maintenance of slow-wave activity even in the presence of very-low hypnotic concentrations during emergence from anesthesia.

40 CFR 1065.659 - Removed water correction.

Code of Federal Regulations, 2011 CFR

2011-07-01

... know that saturated water vapor conditions exist. Use good engineering judgment to measure the... absolute pressure based on an alarm set point, a pressure regulator set point, or good engineering judgment... from raw exhaust, you may determine the amount of water based on intake-air humidity, plus a chemical...

40 CFR 1065.659 - Removed water correction.

Code of Federal Regulations, 2010 CFR

2010-07-01

... know that saturated water vapor conditions exist. Use good engineering judgment to measure the... absolute pressure based on an alarm set point, a pressure regulator set point, or good engineering judgment... from raw exhaust, you may determine the amount of water based on intake-air humidity, plus a chemical...

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.

Lotka-Volterra competition models for sessile organisms.

PubMed

Spencer, Matthew; Tanner, Jason E

2008-04-01

Markov models are widely used to describe the dynamics of communities of sessile organisms, because they are easily fitted to field data and provide a rich set of analytical tools. In typical ecological applications, at any point in time, each point in space is in one of a finite set of states (e.g., species, empty space). The models aim to describe the probabilities of transitions between states. In most Markov models for communities, these transition probabilities are assumed to be independent of state abundances. This assumption is often suspected to be false and is rarely justified explicitly. Here, we start with simple assumptions about the interactions among sessile organisms and derive a model in which transition probabilities depend on the abundance of destination states. This model is formulated in continuous time and is equivalent to a Lotka-Volterra competition model. We fit this model and a variety of alternatives in which transition probabilities do not depend on state abundances to a long-term coral reef data set. The Lotka-Volterra model describes the data much better than all models we consider other than a saturated model (a model with a separate parameter for each transition at each time interval, which by definition fits the data perfectly). Our approach provides a basis for further development of stochastic models of sessile communities, and many of the methods we use are relevant to other types of community. We discuss possible extensions to spatially explicit models.

Epigenetic regulation of depot-specific gene expression in adipose tissue.

PubMed

Gehrke, Sandra; Brueckner, Bodo; Schepky, Andreas; Klein, Johannes; Iwen, Alexander; Bosch, Thomas C G; Wenck, Horst; Winnefeld, Marc; Hagemann, Sabine

2013-01-01

In humans, adipose tissue is distributed in subcutaneous abdominal and subcutaneous gluteal depots that comprise a variety of functional differences. Whereas energy storage in gluteal adipose tissue has been shown to mediate a protective effect, an increase of abdominal adipose tissue is associated with metabolic disorders. However, the molecular basis of depot-specific characteristics is not completely understood yet. Using array-based analyses of transcription profiles, we identified a specific set of genes that was differentially expressed between subcutaneous abdominal and gluteal adipose tissue. To investigate the role of epigenetic regulation in depot-specific gene expression, we additionally analyzed genome-wide DNA methylation patterns in abdominal and gluteal depots. By combining both data sets, we identified a highly significant set of depot-specifically expressed genes that appear to be epigenetically regulated. Interestingly, the majority of these genes form part of the homeobox gene family. Moreover, genes involved in fatty acid metabolism were also differentially expressed. Therefore we suppose that changes in gene expression profiles might account for depot-specific differences in lipid composition. Indeed, triglycerides and fatty acids of abdominal adipose tissue were more saturated compared to triglycerides and fatty acids in gluteal adipose tissue. Taken together, our results uncover clear differences between abdominal and gluteal adipose tissue on the gene expression and DNA methylation level as well as in fatty acid composition. Therefore, a detailed molecular characterization of adipose tissue depots will be essential to develop new treatment strategies for metabolic syndrome associated complications.

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.

Thermodynamic model for uranium release from hanford site tank residual waste.

PubMed

Cantrell, Kirk J; Deutsch, William J; Lindberg, Mike J

2011-02-15

A thermodynamic model of U solid-phase solubility and paragenesis was developed for Hanford Site tank residual waste that will remain in place after tank closure. The model was developed using a combination of waste composition data, waste leach test data, and thermodynamic modeling of the leach test data. The testing and analyses were conducted using actual Hanford Site tank residual waste. Positive identification of U phases by X-ray diffraction was generally not possible either because solids in the waste were amorphous or their concentrations were not detectable by XRD for both as-received and leached residual waste. Three leachant solutions were used in the studies: deionized water, CaCO3 saturated solution, and Ca(OH)2 saturated solution. Analysis of calculated saturation indices indicate that NaUO2PO4·xH2O and Na2U2O7(am) are present in the residual wastes initially. Leaching of the residual wastes with deionized water or CaCO3 saturated solution results in preferential dissolution Na2U2O7(am) and formation of schoepite. Leaching of the residual wastes with Ca(OH)2 saturated solution appears to result in transformation of both NaUO2PO4·xH2O and Na2U2O7(am) to CaUO4. Upon the basis of these results, the paragenetic sequence of secondary phases expected to occur as leaching of residual waste progresses for two tank closure scenarios was identified.

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

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

Validating a spatially distributed hydrological model with soil morphology data

NASA Astrophysics Data System (ADS)

Doppler, T.; Honti, M.; Zihlmann, U.; Weisskopf, P.; Stamm, C.

2014-09-01

Spatially distributed models are popular tools in hydrology claimed to be useful to support management decisions. Despite the high spatial resolution of the computed variables, calibration and validation is often carried out only on discharge time series at specific locations due to the lack of spatially distributed reference data. Because of this restriction, the predictive power of these models, with regard to predicted spatial patterns, can usually not be judged. An example of spatial predictions in hydrology is the prediction of saturated areas in agricultural catchments. These areas can be important source areas for inputs of agrochemicals to the stream. We set up a spatially distributed model to predict saturated areas in a 1.2 km2 catchment in Switzerland with moderate topography and artificial drainage. We translated soil morphological data available from soil maps into an estimate of the duration of soil saturation in the soil horizons. This resulted in a data set with high spatial coverage on which the model predictions were validated. In general, these saturation estimates corresponded well to the measured groundwater levels. We worked with a model that would be applicable for management decisions because of its fast calculation speed and rather low data requirements. We simultaneously calibrated the model to observed groundwater levels and discharge. The model was able to reproduce the general hydrological behavior of the catchment in terms of discharge and absolute groundwater levels. However, the the groundwater level predictions were not accurate enough to be used for the prediction of saturated areas. Groundwater level dynamics were not adequately reproduced and the predicted spatial saturation patterns did not correspond to those estimated from the soil map. Our results indicate that an accurate prediction of the groundwater level dynamics of the shallow groundwater in our catchment that is subject to artificial drainage would require a model that better represents processes at the boundary between the unsaturated and the saturated zone. However, data needed for such a more detailed model are not generally available. This severely hampers the practical use of such models despite their usefulness for scientific purposes.

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.

Comparison of two new generation pulse oximeters with arterial oxygen saturation in critically ill children.

PubMed

Jose, Bipin; Lodha, Rakesh; Kabra, S K

2014-12-01

To compare the performance of two new generation pulse oximeters, one with enhanced signal extraction technology (SET) and other without enhanced SET in detecting hypoxemia and to correlate it with arterial blood gas analysis. Forty-eight patients, admitted to pediatric intensive care unit (PICU) of a teritiary care teaching hospital in India for critical care and support during the study period, who had an arterial catheter in situ were included. Children with those disease conditions known to interfere with pulse oximetry and blood gas analysis were excluded.184 set of observations were made during the study period. Each set had oxygen saturation (SpO2) measured from both the pulse oximeters and the corresponding arterial oxygen saturation (SaO2). The values were compared for occurrence of true and false alarms during periods of normal BP, hypotension and varying degrees of hypoxia. The mean arterial SaO2 in the study was 94.4 % ± 4.9. The mean SpO2 recorded in conventional and enhanced signal extraction technology (SET) pulse oximeters were 94.9 % ± 4.5 and 97.2 % ± 4.7 respectively. Enhanced signal extraction technology pulse oximeter detected 4/27 (15 %) of true hypoxemic events and 1 event was a false alarm. Conventional pulse oximeter detected 11/27 (41 %) true hypoxemic events but recorded 6 false alarms. Both pulse oximeters were not found to be performing satisfactorily in picking up hypoxemia in the study. There was good correlation with mean SpO2 from pulse oximeters and arterial SaO2. The reliability of pulse oximetry decreases with worsening hypoxemia and hypotension, and the sensitivity for picking up hypoxemia can be as low as 15 %.

Reaction paths and equilibrium end-points in solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.; Reardon, E.J.; Plummer, Niel; Busenberg, E.

1990-01-01

Equations are presented describing equilibrium in binary solid-solution aqueous-solution (SSAS) systems after a dissolution, precipitation, or recrystallization process, as a function of the composition and relative proportion of the initial phases. Equilibrium phase diagrams incorporating the concept of stoichiometric saturation are used to interpret possible reaction paths and to demonstrate relations between stoichiometric saturation, primary saturation, and thermodynamic equilibrium states. The concept of stoichiometric saturation is found useful in interpreting and putting limits on dissolution pathways, but there currently is no basis for possible application of this concept to the prediction and/ or understanding of precipitation processes. Previously published dissolution experiments for (Ba, Sr)SO4 and (Sr, Ca)C??O3orth. solids are interpreted using equilibrium phase diagrams. These studies show that stoichiometric saturation can control, or at least influence, initial congruent dissolution pathways. The results for (Sr, Ca)CO3orth. solids reveal that stoichiometric saturation can also control the initial stages of incongruent dissolution, despite the intrinsic instability of some of the initial solids. In contrast, recrystallisation experiments in the highly soluble KCl-KBr-H2O system demonstrate equilibrium. The excess free energy of mixing calculated for K(Cl, Br) solids is closely modeled by the relation GE = ??KBr??KClRT[a0 + a1(2??KBr-1)], where a0 is 1.40 ?? 0.02, a1, is -0.08 ?? 0.03 at 25??C, and ??KBr and ??KCl are the mole fractions of KBr and KCl in the solids. The phase diagram constructed using this fit reveals an alyotropic maximum located at ??KBr = 0.676 and at a total solubility product, ???? = [K+]([Cl-] + [Br-]) = 15.35. ?? 1990.

Reference spectra of important adsorbed organic and inorganic phosphate binding forms for soil P speciation using synchrotron-based K-edge XANES spectroscopy.

PubMed

Prietzel, Jörg; Harrington, Gertraud; Häusler, Werner; Heister, Katja; Werner, Florian; Klysubun, Wantana

2016-03-01

Direct speciation of soil phosphorus (P) by linear combination fitting (LCF) of P K-edge XANES spectra requires a standard set of spectra representing all major P species supposed to be present in the investigated soil. Here, available spectra of free- and cation-bound inositol hexakisphosphate (IHP), representing organic P, and of Fe, Al and Ca phosphate minerals are supplemented with spectra of adsorbed P binding forms. First, various soil constituents assumed to be potentially relevant for P sorption were compared with respect to their retention efficiency for orthophosphate and IHP at P levels typical for soils. Then, P K-edge XANES spectra for orthophosphate and IHP retained by the most relevant constituents were acquired. The spectra were compared with each other as well as with spectra of Ca, Al or Fe orthophosphate and IHP precipitates. Orthophosphate and IHP were retained particularly efficiently by ferrihydrite, boehmite, Al-saturated montmorillonite and Al-saturated soil organic matter (SOM), but far less efficiently by hematite, Ca-saturated montmorillonite and Ca-saturated SOM. P retention by dolomite was negligible. Calcite retained a large portion of the applied IHP, but no orthophosphate. The respective P K-edge XANES spectra of orthophosphate and IHP adsorbed to ferrihydrite, boehmite, Al-saturated montmorillonite and Al-saturated SOM differ from each other. They also are different from the spectra of amorphous FePO4, amorphous or crystalline AlPO4, Ca phosphates and free IHP. Inclusion of reference spectra of orthophosphate as well as IHP adsorbed to P-retaining soil minerals in addition to spectra of free or cation-bound IHP, AlPO4, FePO4 and Ca phosphate minerals in linear combination fitting exercises results in improved fit quality and a more realistic soil P speciation. A standard set of P K-edge XANES spectra of the most relevant adsorbed P binding forms in soils is presented.

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.

Carbon sequestration potential of soils in southeast Germany derived from stable soil organic carbon saturation.

PubMed

Wiesmeier, Martin; Hübner, Rico; Spörlein, Peter; Geuß, Uwe; Hangen, Edzard; Reischl, Arthur; Schilling, Bernd; von Lützow, Margit; Kögel-Knabner, Ingrid

2014-02-01

Sequestration of atmospheric carbon (C) in soils through improved management of forest and agricultural land is considered to have high potential for global CO2 mitigation. However, the potential of soils to sequester soil organic carbon (SOC) in a stable form, which is limited by the stabilization of SOC against microbial mineralization, is largely unknown. In this study, we estimated the C sequestration potential of soils in southeast Germany by calculating the potential SOC saturation of silt and clay particles according to Hassink [Plant and Soil 191 (1997) 77] on the basis of 516 soil profiles. The determination of the current SOC content of silt and clay fractions for major soil units and land uses allowed an estimation of the C saturation deficit corresponding to the long-term C sequestration potential. The results showed that cropland soils have a low level of C saturation of around 50% and could store considerable amounts of additional SOC. A relatively high C sequestration potential was also determined for grassland soils. In contrast, forest soils had a low C sequestration potential as they were almost C saturated. A high proportion of sites with a high degree of apparent oversaturation revealed that in acidic, coarse-textured soils the relation to silt and clay is not suitable to estimate the stable C saturation. A strong correlation of the C saturation deficit with temperature and precipitation allowed a spatial estimation of the C sequestration potential for Bavaria. In total, about 395 Mt CO2 -equivalents could theoretically be stored in A horizons of cultivated soils - four times the annual emission of greenhouse gases in Bavaria. Although achieving the entire estimated C storage capacity is unrealistic, improved management of cultivated land could contribute significantly to CO2 mitigation. Moreover, increasing SOC stocks have additional benefits with respect to enhanced soil fertility and agricultural productivity. © 2013 John Wiley & Sons Ltd.

Uncertainty quantification of CO₂ saturation estimated from electrical resistance tomography data at the Cranfield site

DOE PAGES

Yang, Xianjin; Chen, Xiao; Carrigan, Charles R.; ...

2014-06-03

A parametric bootstrap approach is presented for uncertainty quantification (UQ) of CO₂ saturation derived from electrical resistance tomography (ERT) data collected at the Cranfield, Mississippi (USA) carbon sequestration site. There are many sources of uncertainty in ERT-derived CO₂ saturation, but we focus on how the ERT observation errors propagate to the estimated CO₂ saturation in a nonlinear inversion process. Our UQ approach consists of three steps. We first estimated the observational errors from a large number of reciprocal ERT measurements. The second step was to invert the pre-injection baseline data and the resulting resistivity tomograph was used as the priormore » information for nonlinear inversion of time-lapse data. We assigned a 3% random noise to the baseline model. Finally, we used a parametric bootstrap method to obtain bootstrap CO₂ saturation samples by deterministically solving a nonlinear inverse problem many times with resampled data and resampled baseline models. Then the mean and standard deviation of CO₂ saturation were calculated from the bootstrap samples. We found that the maximum standard deviation of CO₂ saturation was around 6% with a corresponding maximum saturation of 30% for a data set collected 100 days after injection began. There was no apparent spatial correlation between the mean and standard deviation of CO₂ saturation but the standard deviation values increased with time as the saturation increased. The uncertainty in CO₂ saturation also depends on the ERT reciprocal error threshold used to identify and remove noisy data and inversion constraints such as temporal roughness. Five hundred realizations requiring 3.5 h on a single 12-core node were needed for the nonlinear Monte Carlo inversion to arrive at stationary variances while the Markov Chain Monte Carlo (MCMC) stochastic inverse approach may expend days for a global search. This indicates that UQ of 2D or 3D ERT inverse problems can be performed on a laptop or desktop PC.« less

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.

Reduction in infection risk through treatment of microbially contaminated surfaces with a novel, portable, saturated steam vapor disinfection system.

PubMed

Tanner, Benjamin D

2009-02-01

Surface-mediated infectious disease transmission is a major concern in various settings, including schools, hospitals, and food-processing facilities. Chemical disinfectants are frequently used to reduce contamination, but many pose significant risks to humans, surfaces, and the environment, and all must be properly applied in strict accordance with label instructions to be effective. This study set out to determine the capability of a novel chemical-free, saturated steam vapor disinfection system to kill microorganisms, reduce surface-mediated infection risks, and serve as an alternative to chemical disinfectants. High concentrations of Escherichia coli, Shigella flexneri, vancomycin-resistant Enterococcus faecalis (VRE), methicillin-resistant Staphylococcus aureus (MRSA), Salmonella enterica, methicillin-sensitive Staphylococcus aureus, MS2 coliphage (used as a surrogate for nonenveloped viruses including norovirus), Candida albicans, Aspergillus niger, and the endospores of Clostridium difficile were dried individually onto porous clay test surfaces. Surfaces were treated with the saturated steam vapor disinfection system for brief periods and then numbers of surviving microorganisms were determined. Infection risks were calculated from the kill-time data using microbial dose-response relationships published in the scientific literature, accounting for surface-to-hand and hand-to-mouth transfer efficiencies. A diverse assortment of pathogenic microorganisms was rapidly killed by the steam disinfection system; all of the pathogens tested were completely inactivated within 5 seconds. Risks of infection from the contaminated surfaces decreased rapidly with increasing periods of treatment by the saturated steam vapor disinfection system. The saturated steam vapor disinfection system tested for this study is chemical-free, broadly active, rapidly efficacious, and therefore represents a novel alternative to liquid chemical disinfectants.

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.

Regional robust stabilisation and domain-of-attraction estimation for MIMO uncertain nonlinear systems with input saturation

NASA Astrophysics Data System (ADS)

Azizi, S.; Torres, L. A. B.; Palhares, R. M.

2018-01-01

The regional robust stabilisation by means of linear time-invariant state feedback control for a class of uncertain MIMO nonlinear systems with parametric uncertainties and control input saturation is investigated. The nonlinear systems are described in a differential algebraic representation and the regional stability is handled considering the largest ellipsoidal domain-of-attraction (DOA) inside a given polytopic region in the state space. A novel set of sufficient Linear Matrix Inequality (LMI) conditions with new auxiliary decision variables are developed aiming to design less conservative linear state feedback controllers with corresponding larger DOAs, by considering the polytopic description of the saturated inputs. A few examples are presented showing favourable comparisons with recently published similar control design methodologies.

Plasma Heating and Ultrafast Semiconductor Laser Modulation Through a Terahertz Heating Field

NASA Technical Reports Server (NTRS)

Li, Jian-Zhong; Ning, C. Z.

2000-01-01

Electron-hole plasma heating and ultrafast modulation in a semiconductor laser under a terahertz electrical field are investigated using a set of hydrodynamic equations derived from the semiconductor Bloch equations. The self-consistent treatment of lasing and heating processes leads to the prediction of a strong saturation and degradation of modulation depth even at moderate terahertz field intensity. This saturation places a severe limit to bandwidth achievable with such scheme in ultrafast modulation. Strategies for increasing modulation depth are discussed.

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.

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).

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.

Effective CO2 sequestration monitoring using joint inversion result of seismic and electromagnetic data

NASA Astrophysics Data System (ADS)

Noh, K.; Jeong, S.; Seol, S. J.; Byun, J.; Kwon, T.

2015-12-01

Man-made carbon dioxide (CO2) released into the atmosphere is a significant contributor to the greenhouse gas effect and related global warming. Sequestration of CO2 into saline aquifers has been proposed as one of the most practical options of all geological sequestration possibilities. During CO2 geological sequestration, monitoring is indispensable to delineate the change of CO2 saturation and migration of CO2 in the subsurface. Especially, monitoring of CO2 saturation in aquifers provides useful information for determining amount of injected CO2. Seismic inversion can provide the migration of CO2 plume with high resolution because velocity is reduced when CO2 replaces the pore fluid during CO2 injection. However, the estimation of CO2 saturation using the seismic method is difficult due to the lower sensitivity of the velocity to the saturation when the CO2 saturation up to 20%. On the other hand, marine controlled-source EM (mCSEM) inversion is sensitive to the resistivity changes resulting from variations in CO2 saturation, even though it has poor resolution than seismic method. In this study, we proposed an effective CO2 sequestration monitoring method using joint inversion of seismic and mCSEM data based on a cross-gradient constraint. The method was tested with realistic CO2 injection models in a deep brine aquifer beneath a shallow sea which is selected with consideration for the access convenience for the installation of source and receiver and an environmental safety. Resistivity images of CO2 plume by the proposed method for different CO2 injection stages have been significantly improved over those obtained from individual EM inversion. In addition, we could estimate a reliable CO2 saturation by rock physics model (RPM) using the P-wave velocity and the improved resistivity. The proposed method is a basis of three-dimensional estimation of reservoir parameters such as porosity and fluid saturation, and the method can be also applied for detecting a reservoir and calculating the accurate oil and gas reserves.

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.

Toward multiscale modelings of grain-fluid systems

NASA Astrophysics Data System (ADS)

Chareyre, Bruno; Yuan, Chao; Montella, Eduard P.; Salager, Simon

2017-06-01

Computationally efficient methods have been developed for simulating partially saturated granular materials in the pendular regime. In contrast, one hardly avoid expensive direct resolutions of 2-phase fluid dynamics problem for mixed pendular-funicular situations or even saturated regimes. Following previous developments for single-phase flow, a pore-network approach of the coupling problems is described. The geometry and movements of phases and interfaces are described on the basis of a tetrahedrization of the pore space, introducing elementary objects such as bridge, meniscus, pore body and pore throat, together with local rules of evolution. As firmly established local rules are still missing on some aspects (entry capillary pressure and pore-scale pressure-saturation relations, forces on the grains, or kinetics of transfers in mixed situations) a multi-scale numerical framework is introduced, enhancing the pore-network approach with the help of direct simulations. Small subsets of a granular system are extracted, in which multiphase scenario are solved using the Lattice-Boltzman method (LBM). In turns, a global problem is assembled and solved at the network scale, as illustrated by a simulated primary drainage.

Design and Experimental Evaluation of a Robust Position Controller for an Electrohydrostatic Actuator Using Adaptive Antiwindup Sliding Mode Scheme

PubMed Central

Lee, Ji Min; Park, Sung Hwan; Kim, Jong Shik

2013-01-01

A robust control scheme is proposed for the position control of the electrohydrostatic actuator (EHA) when considering hardware saturation, load disturbance, and lumped system uncertainties and nonlinearities. To reduce overshoot due to a saturation of electric motor and to realize robustness against load disturbance and lumped system uncertainties such as varying parameters and modeling error, this paper proposes an adaptive antiwindup PID sliding mode scheme as a robust position controller for the EHA system. An optimal PID controller and an optimal anti-windup PID controller are also designed to compare control performance. An EHA prototype is developed, carrying out system modeling and parameter identification in designing the position controller. The simply identified linear model serves as the basis for the design of the position controllers, while the robustness of the control systems is compared by experiments. The adaptive anti-windup PID sliding mode controller has been found to have the desired performance and become robust against hardware saturation, load disturbance, and lumped system uncertainties and nonlinearities. PMID:23983640

Investigation of Dynamic Properties of Water-Saturated Sand by the Results of the Inverse Experiment Technique

NASA Astrophysics Data System (ADS)

Bragov, A. M.; Balandin, Vl. V.; Kotov, V. L.; Balandin, Vl. Vl.

2018-04-01

We present new experimental results on the investigation of the dynamic properties of sand soil on the basis of the inverse experiment technique using a measuring rod with a flat front-end face. A limited applicability has been shown of the method using the procedure for correcting the shape of the deformation pulse due to dispersion during its propagation in the measuring rod. Estimates of the pulse maximum have been obtained and the results of comparison of numerical calculations with experimental data are given. The sufficient accuracy in determining the drag force during the quasi-stationary stage of penetration has been established. The parameters of dynamic compressibility and resistance to shear of water-saturated sand have been determined in the course of the experimental-theoretical analysis of the maximum values of the drag force and its values at the quasi-stationary stage of penetration. It has been shown that with almost complete water saturation of sand its shear properties are reduced but remain significant in the practically important range of penetration rates.

Revisiting the horizontal redistribution of water in soils: Experiments and numerical modeling.

PubMed

Zhuang, L; Hassanizadeh, S M; Kleingeld, P J; van Genuchten, M Th

2017-09-01

A series of experiments and related numerical simulations were carried out to study one-dimensional water redistribution processes in an unsaturated soil. A long horizontal Plexiglas box was packed as homogenously as possible with sand. The sandbox was divided into two sections using a very thin metal plate, with one section initially fully saturated and the other section only partially saturated. Initial saturation in the dry section was set to 0.2, 0.4, or 0.6 in three different experiments. Redistribution between the wet and dry sections started as soon as the metal plate was removed. Changes in water saturation at various locations along the sandbox were measured as a function of time using a dual-energy gamma system. Also, air and water pressures were measured using two different kinds of tensiometers at various locations as a function of time. The saturation discontinuity was found to persist during the entire experiments, while observed water pressures were found to become continuous immediately after the experiments started. Two models, the standard Richards equation and an interfacial area model, were used to simulate the experiments. Both models showed some deviations between the simulated water pressures and the measured data at early times during redistribution. The standard model could only simulate the observed saturation distributions reasonably well for the experiment with the lowest initial water saturation in the dry section. The interfacial area model could reproduce observed saturation distributions of all three experiments, albeit by fitting one of the parameters in the surface area production term.

PRO-QUEST: a rapid assessment method based on progressive saturation for quantifying exchange rates using saturation times in CEST.

PubMed

Demetriou, Eleni; Tachrount, Mohamed; Zaiss, Moritz; Shmueli, Karin; Golay, Xavier

2018-03-05

To develop a new MRI technique to rapidly measure exchange rates in CEST MRI. A novel pulse sequence for measuring chemical exchange rates through a progressive saturation recovery process, called PRO-QUEST (progressive saturation for quantifying exchange rates using saturation times), has been developed. Using this method, the water magnetization is sampled under non-steady-state conditions, and off-resonance saturation is interleaved with the acquisition of images obtained through a Look-Locker type of acquisition. A complete theoretical framework has been set up, and simple equations to obtain the exchange rates have been derived. A reduction of scan time from 58 to 16 minutes has been obtained using PRO-QUEST versus the standard QUEST. Maps of both T 1 of water and B 1 can simply be obtained by repetition of the sequence without off-resonance saturation pulses. Simulations and calculated exchange rates from experimental data using amino acids such as glutamate, glutamine, taurine, and alanine were compared and found to be in good agreement. The PRO-QUEST sequence was also applied on healthy and infarcted rats after 24 hours, and revealed that imaging specificity to ischemic acidification during stroke was substantially increased relative to standard amide proton transfer-weighted imaging. Because of the reduced scan time and insensitivity to nonchemical exchange factors such as direct water saturation, PRO-QUEST can serve as an excellent alternative for researchers and clinicians interested to map pH changes in vivo. © 2018 International Society for Magnetic Resonance in Medicine.

Molybdenite saturation in silicic magmas: Occurrence and petrological implications

USGS Publications Warehouse

Audetat, A.; Dolejs, D.; Lowenstern, J. B.

2011-01-01

We identified molybdenite (MoS2) as an accessory magmatic phase in 13 out of 27 felsic magma systems examined worldwide. The molybdenite occurs as small (<20 ??m) triangular or hexagonal platelets included in quartz phenocrysts. Laser-ablation inductively coupled plasma mass spectrometry analyses of melt inclusions in molybdenite-saturated samples reveal 1-13 ppm Mo in the melt and geochemical signatures that imply a strong link to continental rift basalt-rhyolite associations. In contrast, arc-associated rhyolites are rarely molybdenite-saturated, despite similar Mo concentrations. This systematic dependence on tectonic setting seems to reflect the higher oxidation state of arc magmas compared with within-plate magmas. A thermodynamic model devised to investigate the effects of T, f O2 and f S2 on molybdenite solubility reliably predicts measured Mo concentrations in molybdenite-saturated samples if the magmas are assumed to have been saturated also in pyrrhotite. Whereas pyrrhotite microphenocrysts have been observed in some of these samples, they have not been observed from other molybdenite-bearing magmas. Based on the strong influence of f S2 on molybdenite solubility we calculate that also these latter magmas must have been at (or very close to) pyrrhotite saturation. In this case the Mo concentration of molybdenite-saturated melts can be used to constrain both magmatic f O2 and f S2 if temperature is known independently (e.g. by zircon saturation thermometry). Our model thus permits evaluation of magmatic f S2, which is an important variable but is difficult to estimate otherwise, particularly in slowly cooled rocks. ?? The Author 2011. Published by Oxford University Press. All rights reserved.

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.

On the vertical distribution of water vapor in the Martian tropics

NASA Technical Reports Server (NTRS)

Haberle, Robert M.

1988-01-01

Although measurements of the column abundance of atmospheric water vapor on Mars have been made, measurements of its vertical distribution have not. How water is distributed in the vertical is fundamental to atmosphere-surface exchange processes, and especially to transport within the atmosphere. Several lines of evidence suggest that in the lowest several scale heights of the atmosphere, water vapor is nearly uniformly distributed. However, most of these arguments are suggestive rather than conclusive since they only demonstrate that the altitude to saturation is very high if the observed amount of water vapor is distributed uniformly. A simple argument is presented, independent of the saturation constraint, which suggests that in tropical regions, water vapor on Mars should be very nearly uniformly mixed on an annual and zonally averaged basis.

Semiconductor Materials for High Frequency Solid State Sources.

DTIC Science & Technology

1985-01-18

saturation on near and submicron-scale device performance. The motivation for this is as follows: Presently, individual semiconductors are accepted or...basis of all FET scaling procedures; and is a major motivating factor for going to submicron structures. This scaling was tested with the 4 following...performance. The motivation for this is as follows: Presently, individual semiconductors are accepted or rejected as candidate device materials based, in

Using Noble Gas Tracers to Estimate CO2 Saturation in the Field: Results from the 2014 CO2CRC Otway Repeat Residual Saturation Test

NASA Astrophysics Data System (ADS)

LaForce, T.; Ennis-King, J.; Boreham, C.; Serno, S.; Cook, P. J.; Freifeld, B. M.; Gilfillan, S.; Jarrett, A.; Johnson, G.; Myers, M.; Paterson, L.

2015-12-01

Residual trapping efficiency is a critical parameter in the design of secure subsurface CO2 storage. Residual saturation is also a key parameter in oil and gas production when a field is under consideration for enhanced oil recovery. Tracers are an important tool that can be used to estimate saturation in field tests. A series of measurements of CO2 saturation in an aquifer were undertaken as part of the Otway stage 2B extension field project in Dec. 2014. These tests were a repeat of similar tests in the same well in 2011 with improvements to the data collection and handling method. Two single-well tracer tests using noble gas tracers were conducted. In the first test krypton and xenon are injected into the water-saturated formation to establish dispersivity of the tracers in single-phase flow. Near-residual CO2 saturation is then established near the well. In the second test krypton and xenon are injected with CO2-saturated water to measure the final CO2 saturation. The recovery rate of the tracers is similar to predicted rates using recently published partitioning coefficients. Due to technical difficulties, there was mobile CO2 in the reservoir throughout the second tracer test in 2014. As a consequence, it is necessary to use a variation of the previous simulation procedure to interpret the second tracer test. One-dimensional, radial simulations are used to estimate average saturation of CO2 near the well. Estimates of final average CO2 saturation are computed using two relative permeability models, thermal and isothermal simulations, and three sets of coefficients for the partitioning of the tracers between phases. Four of the partitioning coefficients used were not previously available in the literature. The noble gas tracer field test and analysis of the 2011 and 2014 data both give an average CO2 saturation that is consistent with other field measurements. This study has demonstrated the repeatability of the methodology for noble gas tracer tests in the field.

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.

Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal-Graphyne Framework.

PubMed

Kumar, Sandeep; Dhilip Kumar, Thogluva Janardhanan

2017-08-30

Porous metal-graphyne framework (MGF) made up of graphyne linker decorated with lithium has been investigated for hydrogen storage. Applying density functional theory spin-polarized generalized gradient approximation with the Perdew-Burke-Ernzerhof functional containing Grimme's diffusion parameter with double numeric polarization basis set, the structural stability, and physicochemical properties have been analyzed. Each linker binds two Li atoms over the surface of the graphyne linker forming MGF-Li 8 by Dewar coordination. On saturation with hydrogen, each Li atom physisorbs three H 2 molecules resulting in MGF-Li 8 -H 24 . H 2 and Li interact by charge polarization mechanism leading to elongation in average H-H bond length indicating physisorption. Sorption energy decreases gradually from ≈0.4 to 0.20 eV on H 2 loading. Molecular dynamics simulations and computed sorption energy range indicate the high reversibility of H 2 in the MGF-Li 8 framework with the hydrogen storage capacity of 6.4 wt %. The calculated thermodynamic practical hydrogen storage at room temperature makes the Li-decorated MGF system a promising hydrogen storage material.

Experimental Investigation of Hysteretic Dynamic Capillarity Effect in Unsaturated Flow

PubMed Central

Zhuang, Luwen; Qin, Chao‐Zhong; de Waal, Arjen

2017-01-01

Abstract The difference between average pressures of two immiscible fluids is commonly assumed to be the same as macroscopic capillary pressure, which is considered to be a function of saturation only. However, under transient conditions, a dependence of this pressure difference on the time rate of saturation change has been observed by many researchers. This is commonly referred to as dynamic capillarity effect. As a first‐order approximation, the dynamic term is assumed to be linearly dependent on the time rate of change of saturation, through a material coefficient denoted by τ. In this study, a series of laboratory experiments were carried out to quantify the dynamic capillarity effect in an unsaturated sandy soil. Primary, main, and scanning drainage experiments, under both static and dynamic conditions, were performed on a sandy soil in a small cell. The value of the dynamic capillarity coefficient τ was calculated from the air‐water pressure differences and average saturation values during static and dynamic drainage experiments. We found a dependence of τ on saturation, which showed a similar trend for all drainage conditions. However, at any given saturation, the value of τ for primary drainage was larger than the value for main drainage and that was in turn larger than the value for scanning drainage. Each data set was fit a simple log‐linear equation, with different values of fitting parameters. This nonuniqueness of the relationship between τ and saturation and possible causes is discussed. PMID:29398729

Experimental Investigation of Hysteretic Dynamic Capillarity Effect in Unsaturated Flow

NASA Astrophysics Data System (ADS)

Zhuang, Luwen; Hassanizadeh, S. Majid; Qin, Chao-Zhong; de Waal, Arjen

2017-11-01

The difference between average pressures of two immiscible fluids is commonly assumed to be the same as macroscopic capillary pressure, which is considered to be a function of saturation only. However, under transient conditions, a dependence of this pressure difference on the time rate of saturation change has been observed by many researchers. This is commonly referred to as dynamic capillarity effect. As a first-order approximation, the dynamic term is assumed to be linearly dependent on the time rate of change of saturation, through a material coefficient denoted by τ. In this study, a series of laboratory experiments were carried out to quantify the dynamic capillarity effect in an unsaturated sandy soil. Primary, main, and scanning drainage experiments, under both static and dynamic conditions, were performed on a sandy soil in a small cell. The value of the dynamic capillarity coefficient τ was calculated from the air-water pressure differences and average saturation values during static and dynamic drainage experiments. We found a dependence of τ on saturation, which showed a similar trend for all drainage conditions. However, at any given saturation, the value of τ for primary drainage was larger than the value for main drainage and that was in turn larger than the value for scanning drainage. Each data set was fit a simple log-linear equation, with different values of fitting parameters. This nonuniqueness of the relationship between τ and saturation and possible causes is discussed.

NDVI saturation adjustment: a new approach for improving cropland performance estimates in the Greater Platte River Basin, USA

USGS Publications Warehouse

Gu, Yingxin; Wylie, Bruce K.; Howard, Daniel M.; Phuyal, Khem P.; Ji, Lei

2013-01-01

In this study, we developed a new approach that adjusted normalized difference vegetation index (NDVI) pixel values that were near saturation to better characterize the cropland performance (CP) in the Greater Platte River Basin (GPRB), USA. The relationship between NDVI and the ratio vegetation index (RVI) at high NDVI values was investigated, and an empirical equation for estimating saturation-adjusted NDVI (NDVIsat_adjust) based on RVI was developed. A 10-year (2000–2009) NDVIsat_adjust data set was developed using 250-m 7-day composite historical eMODIS (expedited Moderate Resolution Imaging Spectroradiometer) NDVI data. The growing season averaged NDVI (GSN), which is a proxy for ecosystem performance, was estimated and long-term NDVI non-saturation- and saturation-adjusted cropland performance (CPnon_sat_adjust, CPsat_adjust) maps were produced over the GPRB. The final CP maps were validated using National Agricultural Statistics Service (NASS) crop yield data. The relationship between CPsat_adjust and the NASS average corn yield data (r = 0.78, 113 samples) is stronger than the relationship between CPnon_sat_adjust and the NASS average corn yield data (r = 0.67, 113 samples), indicating that the new CPsat_adjust map reduces the NDVI saturation effects and is in good agreement with the corn yield ground observations. Results demonstrate that the NDVI saturation adjustment approach improves the quality of the original GSN map and better depicts the actual vegetation conditions of the GPRB cropland systems.

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

Cheng, Chu-Lin; Perfect, Edmund; Kang, Misun

Water retention curves are essential for understanding the hydrologic behavior of partially-saturated porous media and modeling flow transport processes within the vadose zone. In this paper we report direct measurements of the main drying and wetting branches of the average water retention function obtained using 2-dimensional neutron radiography. Flint sand columns were saturated with water and then drained under quasi-equilibrium conditions using a hanging water column setup. Digital images (2048 x 2048 pixels) of the transmitted flux of neutrons were acquired at each imposed matric potential (~10-15 matric potential values per experiment) at the NCNR BT-2 neutron imaging beam line.more » Volumetric water contents were calculated on a pixel by pixel basis using Beer-Lambert s law after taking into account beam hardening and geometric corrections. To remove scattering effects at high water contents the volumetric water contents were normalized (to give relative saturations) by dividing the drying and wetting sequences of images by the images obtained at saturation and satiation, respectively. The resulting pixel values were then averaged and combined with information on the imposed basal matric potentials to give average water retention curves. The average relative saturations obtained by neutron radiography showed an approximate one-to-one relationship with the average values measured volumetrically using the hanging water column setup. There were no significant differences (at p < 0.05) between the parameters of the van Genuchten equation fitted to the average neutron radiography data and those estimated from replicated hanging water column data. Our results indicate that neutron imaging is a very effective tool for quantifying the average water retention curve.« less

Flow behaviour of supercritical CO2 and brine in Berea sandstone during drainage and imbibition revealed by medical X-ray CT images

NASA Astrophysics Data System (ADS)

Zhang, Yi; Nishizawa, Osamu; Kiyama, Tamotsu; Chiyonobu, Shun; Xue, Ziqiu

2014-06-01

We injected Berea sandstone with supercritical CO2 and imaged the results with a medical X-ray computed tomography (CT) scanner. The images were acquired by injecting CO2 into a core of brine-saturated sandstone (drainage), and additional images were acquired during reinjection of brine (imbibition) after drainage. We then analysed the temporal variations of CO2 saturation maps obtained from the CT images. The experiments were performed under a confining pressure of 12 MPa, a pore pressure of 10 MPa and a temperature of 40 °C. Porosity and CO2 saturation were calculated for each image voxel of the rock on the basis of the Hounsfield unit values (CT numbers) measured at three states of saturation: dry, full brine saturation and full CO2 saturation. The saturation maps indicated that the distributions of CO2 and brine were controlled by the sub-core-scale heterogeneities which consisted of a laminated structure (bedding) with high- and low-porosity layers. During drainage, CO2 preferentially flowed through the high-porosity layers where most of the CO2 was entrapped during low flow-rate imbibition. The entrapped CO2 was flushed out when high flow-rate imbibition commenced. Plots of the voxel's CT number against porosity revealed the relationship between fluid replacement and porosity. By reference to the CT numbers at the full brine-saturated stage, differential CT numbers were classified into three bins corresponding to voxel porosity: high, medium and low porosity. Distributions of the differential CT number for the three porosity bins were bimodal and in order with respect to the porosity bins during both drainage and imbibitions; however, the order differed between the two stages. This difference suggested that different replacement mechanisms operated for the two processes. Spatial autocorrelation of CO2 saturation maps on sections perpendicular to the flow direction revealed remarkable changes during passage of the replacement fronts during both drainage and imbibition, changes reflecting the interfingering pattern across the replacement fronts. Although the permeability differences between high- and low-porosity layers were not sufficiently large to disturb the uniform flow of brine, the CO2 concentration in the high-porosity layers may have been caused by the differences of capillary pressure between wide and narrow pore throats, perhaps enhanced by an invasion percolation mechanism in flow-path networks.

Unveiling saturation effects from nuclear structure function measurements at the EIC

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

Marquet, Cyrille; Moldes, Manoel R.; Zurita, Pia

Here, we analyze the possibility of extracting a clear signal of non-linear parton saturation effects from future measurements of nuclear structure functions at the Electron–Ion Collider (EIC), in the small-x region. Our approach consists in generating pseudodata for electron-gold collisions, using the running-coupling Balitsky–Kovchegov evolution equation, and in assessing the compatibility of these saturated pseudodata with existing sets of nuclear parton distribution functions (nPDFs), extrapolated if necessary. The level of disagreement between the two is quantified by applying a Bayesian reweighting technique. This allows to infer the parton distributions needed in order to describe the pseudodata, which we find quitemore » different from the actual distributions, especially for sea quarks and gluons. This tension suggests that, should saturation effects impact the future nuclear structure function data as predicted, a successful refitting of the nPDFs may not be achievable, which would unambiguously signal the presence of non-linear effects.« less

Landsat-7 long-term acquisition plan radiometry - evolution over time

USGS Publications Warehouse

Markham, Brian L; Goward, Samuel; Arvidson, Terry; Barsi, Julia A.; Scaramuzza, Pat

2006-01-01

The Landsat-7 Enhanced Thematic Mapper Plus instrument has two selectable gains for each spectral band. In the acquisition plan, the gains were initially set to maximize the entropy in each scene. One unintended consequence of this strategy was that, at times, dense vegetation saturated band 4 and deserts saturated all bands. A revised strategy, based on a land-cover classification and sun angle thresholds, reduced saturation, but resulted in gain changes occurring within the same scene on multiple overpasses. As the gain changes cause some loss of data and difficulties for some ground processing systems, a procedure was devised to shift the gain changes to the nearest predicted cloudy scenes. The results are still not totally satisfactory as gain changes still impact some scenes and saturation still occurs, particularly in ephemerally snow-covered regions. A primary conclusion of our experience with variable gain on Landsat-7 is that such an approach should not be employed on future global monitoring missions.

Unveiling saturation effects from nuclear structure function measurements at the EIC

DOE PAGES

Marquet, Cyrille; Moldes, Manoel R.; Zurita, Pia

2017-07-21

Here, we analyze the possibility of extracting a clear signal of non-linear parton saturation effects from future measurements of nuclear structure functions at the Electron–Ion Collider (EIC), in the small-x region. Our approach consists in generating pseudodata for electron-gold collisions, using the running-coupling Balitsky–Kovchegov evolution equation, and in assessing the compatibility of these saturated pseudodata with existing sets of nuclear parton distribution functions (nPDFs), extrapolated if necessary. The level of disagreement between the two is quantified by applying a Bayesian reweighting technique. This allows to infer the parton distributions needed in order to describe the pseudodata, which we find quitemore » different from the actual distributions, especially for sea quarks and gluons. This tension suggests that, should saturation effects impact the future nuclear structure function data as predicted, a successful refitting of the nPDFs may not be achievable, which would unambiguously signal the presence of non-linear effects.« less

A new numerical benchmark for variably saturated variable-density flow and transport in porous media

NASA Astrophysics Data System (ADS)

Guevara, Carlos; Graf, Thomas

2016-04-01

In subsurface hydrological systems, spatial and temporal variations in solute concentration and/or temperature may affect fluid density and viscosity. These variations could lead to potentially unstable situations, in which a dense fluid overlies a less dense fluid. These situations could produce instabilities that appear as dense plume fingers migrating downwards counteracted by vertical upwards flow of freshwater (Simmons et al., Transp. Porous Medium, 2002). As a result of unstable variable-density flow, solute transport rates are increased over large distances and times as compared to constant-density flow. The numerical simulation of variable-density flow in saturated and unsaturated media requires corresponding benchmark problems against which a computer model is validated (Diersch and Kolditz, Adv. Water Resour, 2002). Recorded data from a laboratory-scale experiment of variable-density flow and solute transport in saturated and unsaturated porous media (Simmons et al., Transp. Porous Medium, 2002) is used to define a new numerical benchmark. The HydroGeoSphere code (Therrien et al., 2004) coupled with PEST (www.pesthomepage.org) are used to obtain an optimized parameter set capable of adequately representing the data set by Simmons et al., (2002). Fingering in the numerical model is triggered using random hydraulic conductivity fields. Due to the inherent randomness, a large number of simulations were conducted in this study. The optimized benchmark model adequately predicts the plume behavior and the fate of solutes. This benchmark is useful for model verification of variable-density flow problems in saturated and/or unsaturated media.

Parametric study of the physical properties of hydrate-bearing sand, silt, and clay sediments: 1. Electromagnetic properties

USGS Publications Warehouse

Lee, J.Y.; Santamarina, J.C.; Ruppel, C.

2010-01-01

The marked decrease in bulk electrical conductivity of sediments in the presence of gas hydrates has been used to interpret borehole electrical resistivity logs and, to a lesser extent, the results of controlled source electromagnetic surveys to constrain the spatial distribution and predicted concentration of gas hydrate in natural settings. Until now, an exhaustive laboratory data set that could be used to assess the impact of gas hydrate on the electromagnetic properties of different soils (sand, silt, and clay) at different effective stress and with different saturations of hydrate has been lacking. The laboratory results reported here are obtained using a standard geotechnical cell and the hydrate-formed tetrahydrofuran (THF), a liquid that is fully miscible in water and able to produce closely controlled saturations of hydrate from dissolved phase. Both permittivity and electrical conductivity are good indicators of the volume fraction of free water in the sediment, which is in turn dependent on hydrate saturation. Permittivity in the microwave frequency range is particularly predictive of free water content since it is barely affected by ionic concentration, pore structure, and surface conduction. Electrical conductivity (or resistivity) is less reliable for constraining water content or hydrate saturation: In addition to fluid-filled porosity, other factors, such as the ionic concentration of the pore fluid and possibly other conduction effects (e.g., surface conduction in high specific surface soils having low conductivity pore fluid), also influence electrical conductivity.

A method of genotyping by pedigree-based training-set for identification of QTLs associated with cucumber fruit size

USDA-ARS?s Scientific Manuscript database

Large sets of genomic data are becoming available for cucumber (Cucumis sativus), yet there is no tool for whole genome genotyping. Creation of saturated genetic maps depends on development of good markers. The present cucumber genetic maps are based on several hundreds of markers. However they are ...

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

Friedmann, S J

Carbon capture and sequestration (CCS) has emerged as a key technology for dramatic short-term reduction in greenhouse gas emissions in particular from large stationary. A key challenge in this arena is the monitoring and verification (M&V) of CO2 plumes in the deep subsurface. Towards that end, we have developed a tool that can simultaneously invert multiple sub-surface data sets to constrain the location, geometry, and saturation of subsurface CO2 plumes. We have focused on a suite of unconventional geophysical approaches that measure changes in electrical properties (electrical resistance tomography, electromagnetic induction tomography) and bulk crustal deformation (til-meters). We had alsomore » used constraints of the geology as rendered in a shared earth model (ShEM) and of the injection (e.g., total injected CO{sub 2}). We describe a stochastic inversion method for mapping subsurface regions where CO{sub 2} saturation is changing. The technique combines prior information with measurements of injected CO{sub 2} volume, reservoir deformation and electrical resistivity. Bayesian inference and a Metropolis simulation algorithm form the basis for this approach. The method can (a) jointly reconstruct disparate data types such as surface or subsurface tilt, electrical resistivity, and injected CO{sub 2} volume measurements, (b) provide quantitative measures of the result uncertainty, (c) identify competing models when the available data are insufficient to definitively identify a single optimal model and (d) rank the alternative models based on how well they fit available data. We present results from general simulations of a hypothetical case derived from a real site. We also apply the technique to a field in Wyoming, where measurements collected during CO{sub 2} injection for enhanced oil recovery serve to illustrate the method's performance. The stochastic inversions provide estimates of the most probable location, shape, volume of the plume and most likely CO{sub 2} saturation. The results suggest that the method can reconstruct data with poor signal to noise ratio and use hard constraints available from many sites and applications. External interest in the approach and method is high, and already commercial and DOE entities have requested technical work using the newly developed methodology for CO{sub 2} monitoring.« less

A Model to Couple Flow, Thermal and Reactive Chemical Transport, and Geo-mechanics in Variably Saturated Media

NASA Astrophysics Data System (ADS)

Yeh, G. T.; Tsai, C. H.

2015-12-01

This paper presents the development of a THMC (thermal-hydrology-mechanics-chemistry) process model in variably saturated media. The governing equations for variably saturated flow and reactive chemical transport are obtained based on the mass conservation principle of species transport supplemented with Darcy's law, constraint of species concentration, equation of states, and constitutive law of K-S-P (Conductivity-Degree of Saturation-Capillary Pressure). The thermal transport equation is obtained based on the conservation of energy. The geo-mechanic displacement is obtained based on the assumption of equilibrium. Conventionally, these equations have been implicitly coupled via the calculations of secondary variables based on primary variables. The mechanisms of coupling have not been obvious. In this paper, governing equations are explicitly coupled for all primary variables. The coupling is accomplished via the storage coefficients, transporting velocities, and conduction-dispersion-diffusion coefficient tensor; one set each for every primary variable. With this new system of equations, the coupling mechanisms become clear. Physical interpretations of every term in the coupled equations will be discussed. Examples will be employed to demonstrate the intuition and superiority of these explicit coupling approaches. Keywords: Variably Saturated Flow, Thermal Transport, Geo-mechanics, Reactive Transport.

Setting an Upper Limit on Gas Exchange Through Sea-Spray

NASA Astrophysics Data System (ADS)

Vlahos, P.; Monahan, E. C.; Andreas, E. L.

2016-02-01

Air-sea gas exchange parameterization is critical to understanding both climate forcing and feedbacks and is key in biogeochemistry cycles. Models based on wind speed have provided empirical estimates of gas exchange that are useful though it is likely that at high wind speeds of over 10 m/s there are important gas exchange parameters including bubbles and sea spray that have not been well constrained. Here we address the sea-spray component of gas exchange at these high wind speeds to set sn upper boundary condition for the gas exchange of the six model gases including; nobel gases helium, neon and argon, diatomic gases nitrogen and oxygen and finally, the more complex gas carbon dioxide. Estimates are based on the spray generation function of Andreas and Monahan and the gases are tested under three scenarios including 100 percent saturation and complete droplet evaporation, 100 percent saturation and a more realistic scenario in which a fraction of droplets evaporate completely, a fraction evaporate to some degree and a fraction returns to the water side without significant evaporation. Finally the latter scenario is applied to representative under saturated concentrations of the gases.

Attributes for MRB_E2RF1 Catchments by Major River Basins in the Conterminous United States: Average Saturation Excess-Overland Flow, 2002

USGS Publications Warehouse

Wieczorek, Michael; LaMotte, Andrew E.

2010-01-01

This tabular data set represents the average value of saturation overland flow, in percent of total streamflow, compiled for every MRB_E2RF1 catchment of selected Major River Basins (MRBs, Crawford and others, 2006). The source data set is Saturation Overland Flow Estimated by TOPMODEL for the Conterminous United States (Wolock, 2003). The MRB_E2RF1 catchments are based on a modified version of the U.S. Environmental Protection Agency's (USEPA) ERF1_2 and include enhancements to support national and regional-scale surface-water quality modeling (Nolan and others, 2002; Brakebill and others, 2011). Data were compiled for every MRB_E2RF1 catchment for the conterminous United States covering New England and Mid-Atlantic (MRB1), South Atlantic-Gulf and Tennessee (MRB2), the Great Lakes, Ohio, Upper Mississippi, and Souris-Red-Rainy (MRB3), the Missouri (MRB4), the Lower Mississippi, Arkansas-White-Red, and Texas-Gulf (MRB5), the Rio Grande, Colorado, and the Great basin (MRB6), the Pacific Northwest (MRB7) river basins, and California (MRB8).

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...

What Is the Real Public Health Significance of Iron Deficiency and Iron Deficiency Anaemia in Croatia? A Population-Based Observational Study on Pregnant Women at Early Pregnancy from Eastern Croatia.

PubMed

Banjari, Ines; Kenjerić, Daniela; Mandić, Milena L

2015-06-01

Studies imply that significance of iron deficiency (ID) and iron deficiency anaemia (IDA) for pregnancy outcomes is especially highlighted in the early pregnancy. Prevalence around the world varies widely, however, no data is available up to date for Croatia or neighbouring countries. Therefore, the objective was to determine the prevalence of ID and IDA among pregnant women from Croatia at the first trimester. Also, the aim was to compare two criterions; the World Health Organization (WHO) one and the clinical one. Randomised observational population based study was set up and 265 pregnant women at the first trimester were enrolled. Based on the WHO criteria, 17.7% on haemoglobin basis and 18.5% on haematocrit basis had either ID or IDA. Clinical criteria showed that even 32.8% had either ID or IDA (transferrin saturation <20.0%). The WHO criterion shows less sensitivity, especially in detecting less severe stages of IDA. Regardless of the criteria used, ID and IDA present a mild to moderate public health problem in pregnant women population. This high share of pregnant women who are starting their pregnancy as iron deficient, presents a potentially high risk for the pregnancy outcomes, especially in terms of a newborn, and it is fully justified to treat them as diseases of public health significance. Copyright© by the National Institute of Public Health, Prague 2015.

Uncertainty in the modelling of spatial and temporal patterns of shallow groundwater flow paths: The role of geological and hydrological site information

NASA Astrophysics Data System (ADS)

Woodward, Simon J. R.; Wöhling, Thomas; Stenger, Roland

2016-03-01

Understanding the hydrological and hydrogeochemical responses of hillslopes and other small scale groundwater systems requires mapping the velocity and direction of groundwater flow relative to the controlling subsurface material features. Since point observations of subsurface materials and groundwater head are often the basis for modelling these complex, dynamic, three-dimensional systems, considerable uncertainties are inevitable, but are rarely assessed. This study explored whether piezometric head data measured at high spatial and temporal resolution over six years at a hillslope research site provided sufficient information to determine the flow paths that transfer nitrate leached from the soil zone through the shallow saturated zone into a nearby wetland and stream. Transient groundwater flow paths were modelled using MODFLOW and MODPATH, with spatial patterns of hydraulic conductivity in the three material layers at the site being estimated by regularised pilot point calibration using PEST, constrained by slug test estimates of saturated hydraulic conductivity at several locations. Subsequent Null Space Monte Carlo uncertainty analysis showed that this data was not sufficient to definitively determine the spatial pattern of hydraulic conductivity at the site, although modelled water table dynamics matched the measured heads with acceptable accuracy in space and time. Particle tracking analysis predicted that the saturated flow direction was similar throughout the year as the water table rose and fell, but was not aligned with either the ground surface or subsurface material contours; indeed the subsurface material layers, having relatively similar hydraulic properties, appeared to have little effect on saturated water flow at the site. Flow path uncertainty analysis showed that, while accurate flow path direction or velocity could not be determined on the basis of the available head and slug test data alone, the origin of well water samples relative to the material layers and site contour could still be broadly deduced. This study highlights both the challenge of collecting suitably informative field data with which to characterise subsurface hydrology, and the power of modern calibration and uncertainty modelling techniques to assess flow path uncertainty in hillslopes and other small scale systems.

Well logging evaluation of water-flooded layers and distribution rule of remaining oil in marine sandstone reservoirs of the M oilfield in the Pearl River Mouth basin

NASA Astrophysics Data System (ADS)

Li, Xiongyan; Qin, Ruibao; Gao, Yunfeng; Fan, Hongjun

2017-03-01

In the marine sandstone reservoirs of the M oilfield the water cut is up to 98%, while the recovery factor is only 35%. Additionally, the distribution of the remaining oil is very scattered. In order to effectively assess the potential of the remaining oil, the logging evaluation of the water-flooded layers and the distribution rule of the remaining oil are studied. Based on the log response characteristics, the water-flooded layers can be qualitatively identified. On the basis of the mercury injection experimental data of the evaluation wells, the calculation model of the initial oil saturation is built. Based on conventional logging data, the evaluation model of oil saturation is established. The difference between the initial oil saturation and the residual oil saturation can be used to quantitatively evaluate the water-flooded layers. The evaluation result of the water-flooded layers is combined with the ratio of the water-flooded wells in the marine sandstone reservoirs. As a result, the degree of water flooding in the marine sandstone reservoirs can be assessed. On the basis of structural characteristics and sedimentary environments, the horizontal and vertical water-flooding rules of the different types of reservoirs are elaborated upon, and the distribution rule of the remaining oil is disclosed. The remaining oil is mainly distributed in the high parts of the structure. The remaining oil exists in the top of the reservoirs with good physical properties while the thickness of the remaining oil ranges from 2-5 m. However, the thickness of the remaining oil of the reservoirs with poor physical properties ranges from 5-8 m. The high production of some of the drilled horizontal wells shows that the above distribution rule of the remaining oil is accurate. In the marine sandstone reservoirs of the M oilfield, the research on the well logging evaluation of the water-flooded layers and the distribution rule of the remaining oil has great practical significance to the prediction of the distribution of the remaining oil and the optimization of well locations.

Clinical prognostic rules for severe acute respiratory syndrome in low- and high-resource settings.

PubMed

Cowling, Benjamin J; Muller, Matthew P; Wong, Irene O L; Ho, Lai-Ming; Lo, Su-Vui; Tsang, Thomas; Lam, Tai Hing; Louie, Marie; Leung, Gabriel M

2006-07-24

An accurate prognostic model for patients with severe acute respiratory syndrome (SARS) could provide a practical clinical decision aid. We developed and validated prognostic rules for both high- and low-resource settings based on data available at the time of admission. We analyzed data on all 1755 and 291 patients with SARS in Hong Kong (derivation cohort) and Toronto (validation cohort), respectively, using a multivariable logistic scoring method with internal and external validation. Scores were assigned on the basis of patient history in a basic model, and a full model additionally incorporated radiological and laboratory results. The main outcome measure was death. Predictors for mortality in the basic model included older age, male sex, and the presence of comorbid conditions. Additional predictors in the full model included haziness or infiltrates on chest radiography, less than 95% oxygen saturation on room air, high lactate dehydrogenase level, and high neutrophil and low platelet counts. The basic model had an area under the receiver operating characteristic (ROC) curve of 0.860 in the derivation cohort, which was maintained on external validation with an area under the ROC curve of 0.882. The full model improved discrimination with areas under the ROC curve of 0.877 and 0.892 in the derivation and validation cohorts, respectively. The model performs well and could be useful in assessing prognosis for patients who are infected with re-emergent SARS.

Fluctuations, noise, and numerical methods in gyrokinetic particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Jenkins, Thomas Grant

In this thesis, the role of the "marker weight" (or "particle weight") used in gyrokinetic particle-in-cell (PIC) simulations is explored. Following a review of the foundations and major developments of gyrokinetic theory, key concepts of the Monte Carlo methods which form the basis for PIC simulations are set forth. Consistent with these methods, a Klimontovich representation for the set of simulation markers is developed in the extended phase space {R, v||, v ⊥, W, P} (with the additional coordinates representing weight fields); clear distinctions are consequently established between the marker distribution function and various physical distribution functions (arising from diverse moments of the marker distribution). Equations describing transport in the simulation are shown to be easily derivable using the formalism. The necessity of a two-weight model for nonequilibrium simulations is demonstrated, and a simple method for calculating the second (background-related) weight is presented. Procedures for arbitrary marker loading schemes in gyrokinetic PIC simulations are outlined; various initialization methods for simulations are compared. Possible effects of inadequate velocity-space resolution in gyrokinetic continuum simulations are explored. The "partial-f" simulation method is developed and its limitations indicated. A quasilinear treatment of electrostatic drift waves is shown to correctly predict nonlinear saturation amplitudes, and the relevance of the gyrokinetic fluctuation-dissipation theorem in assessing the effects of discrete-marker-induced statistical noise on the resulting marginally stable states is demonstrated.

Convergence and attractivity of memristor-based cellular neural networks with time delays.

PubMed

Qin, Sitian; Wang, Jun; Xue, Xiaoping

2015-03-01

This paper presents theoretical results on the convergence and attractivity of memristor-based cellular neural networks (MCNNs) with time delays. Based on a realistic memristor model, an MCNN is modeled using a differential inclusion. The essential boundedness of its global solutions is proven. The state of MCNNs is further proven to be convergent to a critical-point set located in saturated region of the activation function, when the initial state locates in a saturated region. It is shown that the state convergence time period is finite and can be quantitatively estimated using given parameters. Furthermore, the positive invariance and attractivity of state in non-saturated regions are also proven. The simulation results of several numerical examples are provided to substantiate the results. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

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

An Audit of Change in Clinical Practice: From Oxygen-Driven to Air-Driven Nebulisers for Prehospital Patients with Acute Exacerbations of Chronic Obstructive Pulmonary Disease (AECOPD).

PubMed

Heys, Deborah; Swain, Andrew; Knowles, Sarah; Waugh, Amy; Bailey, Mark

2017-11-29

In developed countries, ambulances normally carry oxygen cylinders but not compressed air. Treatment of acute exacerbations of COPD (AECOPD) with oxygen-driven nebulisers can result in hypercapnia and acidosis. Attempts to avoid this have involved interrupted administration of oxygen. 1 However, small battery-powered air nebulisers are now available. This study aims to compare the prehospital oxygen saturations and treatment of patients suffering from AECOPD before and after the introduction of air nebulisers. The oxygen saturations and treatment of 200 AECOPD patients before and 200 AECOPD patients after the introduction of air nebulisers were compared. Compliance with a target saturation of 88-92% was calculated. The median final oxygen saturation was lower for the post-intervention category (94%) than the pre-intervention category (96%). There was an increase in air nebuliser use from 0% to 56% (p < 0.001) and a decrease in oxygen use from 100% to 71.5% (p < 0.001). There was a numerical increase in the proportion of patients arriving at hospital with oxygen saturations of 88 - 92% following introduction of the air nebulisers (24% vs 16.5%) and a decrease in patients arriving with high saturations (67.5% vs 76.5%). The likelihood of achieving the target oxygen saturations following introduction of air nebulisers increased (odds ratio 1.598; 95% confidence interval 0.974, 2.621). The introduction of prehospital air nebulisers resulted in a reduction in oxygen therapy in patients with AECOPD and a lower median prehospital oxygen saturation. This study supports the use of air nebulisers in the prehospital setting. This article is protected by copyright. All rights reserved.

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.

Atmospheric Condensation in the Mars Phoenix TECP and MET Data

NASA Technical Reports Server (NTRS)

Zent, A. P.

2015-01-01

A new calibration function for the humidity sensor in the Thermal and Electrical Conductivity Probe (TECP), a component of the Microscopy, Electrochemistry, and Conductivity Analyzer (MECA) on the Phoenix Mars mission has been developed. The data is now cast in terms of Frost Point (T(sub f)) and some flight data, taken when the atmosphere is independently known to be saturated, is included in the calibration data set. Combined with data from the Meteorology Mast air temperature sensors, a very sensitive detection of atmospheric saturation becomes possible (Figure 1).

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.

Development of international criteria for a front of package food labelling system: the International Choices Programme.

PubMed

Roodenburg, A J C; Popkin, B M; Seidell, J C

2011-11-01

A global push to reduce the amount of saturated and trans-fatty acids, added salt and sugar in processed food, and to enhance fruit, vegetable and whole grain intake, while limiting energy intake, exists for most populations. To redesign the International Choices Program (note: this is unrelated to the US Smart Choices Program), initially Netherlands focused, by an international board of scientists to create a generic, global front-of-pack nutrition logo system that helps consumers make healthier food choices and stimulates product reformulation. The Programme is a product-group-specific-nutrient-profiling approach with a distinction between basic and discretionary foods. The basic product groups are main contributors of essential and beneficial nutrients, and are based on food-based dietary guidelines from more than 20 countries across the globe. Generic criteria are derived from international nutrient recommendations for trans-fatty acids, saturated fatty acids, sodium, added sugar, fibre and energy, and evaluated against food composition data from 12 countries across Europe and market reality (actual foods on the market). Selected debates such as the source of fibre are also presented. Generic criteria and a decision framework were developed to further define food categories, so as to meet the unique country- and region-specific dietary needs. The result is a complete set of criteria that is evaluated on a regular basis to ensure its alignment with international dietary patterns, new scientific insights and current developments within the food market. These guidelines are currently used in a number of countries across the globe, and are being evaluated for effectiveness. Completed studies have demonstrated an increase in consumer awareness, a positive effect on product innovation and a potential impact on nutrient intakes.

Chemical shift imprint of intersubunit communication in a symmetric homodimer

PubMed Central

Falk, Bradley T.; Sapienza, Paul J.; Lee, Andrew L.

2016-01-01

Allosteric communication is critical for protein function and cellular homeostasis, and it can be exploited as a strategy for drug design. However, unlike many protein–ligand interactions, the structural basis for the long-range communication that underlies allostery is not well understood. This lack of understanding is most evident in the case of classical allostery, in which a binding event in one protomer is sensed by a second symmetric protomer. A primary reason why study of interdomain signaling is challenging in oligomeric proteins is the difficulty in characterizing intermediate, singly bound species. Here, we use an NMR approach to isolate and characterize a singly ligated state (“lig1”) of a homodimeric enzyme that is otherwise obscured by rapid exchange with apo and saturated forms. Mixed labeled dimers were prepared that simultaneously permit full population of the lig1 state and isotopic labeling of either protomer. Direct visualization of peaks from lig1 yielded site-specific ligand-state multiplets that provide a convenient format for assessing mechanisms of intersubunit communication from a variety of NMR measurements. We demonstrate this approach on thymidylate synthase from Escherichia coli, a homodimeric enzyme known to be half-the-sites reactive. Resolving the dUMP1 state shows that active site communication occurs not upon the first dUMP binding, but upon the second. Surprisingly, for many sites, dUMP1 peaks are found beyond the limits set by apo and dUMP2 peaks, indicating that binding the first dUMP pushes the enzyme ensemble to further conformational extremes than the apo or saturated forms. The approach used here should be generally applicable to homodimers. PMID:27466406

Form and function in hillslope hydrology: in situ imaging and characterization of flow-relevant structures

NASA Astrophysics Data System (ADS)

Jackisch, Conrad; Angermann, Lisa; Allroggen, Niklas; Sprenger, Matthias; Blume, Theresa; Tronicke, Jens; Zehe, Erwin

2017-07-01

The study deals with the identification and characterization of rapid subsurface flow structures through pedo- and geo-physical measurements and irrigation experiments at the point, plot and hillslope scale. Our investigation of flow-relevant structures and hydrological responses refers to the general interplay of form and function, respectively. To obtain a holistic picture of the subsurface, a large set of different laboratory, exploratory and experimental methods was used at the different scales. For exploration these methods included drilled soil core profiles, in situ measurements of infiltration capacity and saturated hydraulic conductivity, and laboratory analyses of soil water retention and saturated hydraulic conductivity. The irrigation experiments at the plot scale were monitored through a combination of dye tracer, salt tracer, soil moisture dynamics, and 3-D time-lapse ground penetrating radar (GPR) methods. At the hillslope scale the subsurface was explored by a 3-D GPR survey. A natural storm event and an irrigation experiment were monitored by a dense network of soil moisture observations and a cascade of 2-D time-lapse GPR trenches. We show that the shift between activated and non-activated state of the flow paths is needed to distinguish structures from overall heterogeneity. Pedo-physical analyses of point-scale samples are the basis for sub-scale structure inference. At the plot and hillslope scale 3-D and 2-D time-lapse GPR applications are successfully employed as non-invasive means to image subsurface response patterns and to identify flow-relevant paths. Tracer recovery and soil water responses from irrigation experiments deliver a consistent estimate of response velocities. The combined observation of form and function under active conditions provides the means to localize and characterize the structures (this study) and the hydrological processes (companion study Angermann et al., 2017, this issue).

A Novel Patient-Derived Conceptual Model of the Impact of Celiac Disease in Adults: Implications for Patient-Reported Outcome and Health-Related Quality-of-Life Instrument Development.

PubMed

Leffler, Daniel A; Acaster, Sarah; Gallop, Katy; Dennis, Melinda; Kelly, Ciarán P; Adelman, Daniel C

2017-04-01

Celiac disease is a chronic inflammatory condition with wide ranging effects on individual's lives caused by a combination of symptoms and the burden of adhering to a gluten-free diet (GFD). To further understand patients' experience of celiac disease, the impact it has on health-related quality of life (HRQOL), and to develop a conceptual model describing this impact. Adults with celiac disease on a GFD reporting symptoms within the previous 3 months were included; patients with refractory celiac disease and confounding medical conditions were excluded. A semistructured discussion guide was developed exploring celiac disease symptoms and impact on patients' HRQOL. An experienced interviewer conducted in-depth interviews. The data set was coded and analyzed using thematic analysis to identify concepts, themes, and the inter-relationships between them. Data saturation was monitored and concepts identified formed the basis of the conceptual model. Twenty-one participants were recruited, and 32 distinct gluten-related symptoms were reported and data saturation was reached. Analysis identified several themes impacting patients' HRQOL: fears and anxiety, day-to-day management of celiac disease, physical functioning, sleep, daily activities, social activities, emotional functioning, and relationships. The conceptual model highlights the main areas of impact and the relationships between concepts. Both symptoms and maintaining a GFD have a substantial impact on patient functioning and HRQOL in adults with celiac disease. The conceptual model derived from these data may help to design future patient-reported outcomes as well as interventions to improve the quality of life in an individual with celiac disease. Copyright © 2017 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

Interpretation of shallow electrical features from electromagnetic and magnetotelluric surveys at Mount Hood, Oregon

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

Goldstein, N.E.; Mozley, E.; Wilt, M.

1982-04-10

A magnetotelluric survey was conducted at accessible locations around Mount Hood, Oregon. Thirty-eight tensor magnetotelluric (MT) and remote telluric stations were set up in clusters around the volcano except for the northwest quadrant, a wilderness area. Because of limited access, station locations were restricted to elevations below 1829 m. On the basis of the MT results, three areas were later investigated in more detail using a large-moment, controlled-source electromagnetic (EM) system. One-dimensional interpretations of EM and MT data on the northeast flank of the mountain near the Cloud Cap eruptive center and on the south flank near Timberline Lodge showmore » a similar subsurface resistivity pattern: a resistive surface layer 400--700 m thick, underlain by a conductive layer with variable thickness and resistivity of <20 ohm m. It is speculated that the surface layer consists of volcanics partially saturated with cold meteoric water. The underlying conductive zone is presumed to be volcanics saturated with water heated within the region of the central conduit and, possibly, at the Cloud Cap side vent. This hypothesis is supported by the existence of warm springs at the base of the mountain, most notably Swim Warm Springs on the south flank, and by several geothermal test wells, one of which penetrates the conductor south of Timberline Lodge. The mT data typically gave a shallower depth to the conductive zone than did the Em data. On the other hand, MT was better for resolving the thickness of the conductive layer and deeper structure. The MT data show evidence for a moderately conductive north-south structure on the south flank below the Timberline Lodge and for a broad zone of late Tertiary intrusives concealed on the southeast flank.« less

The optical and near-infrared colors of galaxies, 1: The photometric data

NASA Technical Reports Server (NTRS)

Bershady, Matthew A.; Hereld, Mark; Kron, Richard G.; Koo, David C.; Munn, Jeffrey A.; Majewski, Steven R.

1994-01-01

We present optical and near-infrared photometry and spectroscopic redshifts of a well defined sample of 171 field galaxies selected from three high galactic latitude fields. This data set forms the basis for subsequent studies to characterize the trends, dispersion, and evolution of rest-frame colors and image structure. A subset of 143 galaxies constitutes a magnitude-limited sample to B approx. 19.9-20.75 (depending on field), with a median redshift of 0.14, and a maximum redshift of 0.54. This subset is statistically representative in its sampling of the apparent color distribution of galaxies. Thirty six galaxies were selected to have the reddest red-optical colors in two redshift intervals between 0.2 less than z less than 0.3. Photometric passbands are similar to U, B, V, I, and K, and sample galaxy spectral energy distributions between 0.37 and 2.2 micrometers in the observed frame, or down to 0.26 micrometers in the rest frame for the most distant galaxies. B and K images of the entire sample are assembled to form the first optical and near-infrared atlas of a statistically-representative sample of field galaxies. We discuss techniques for faint field-galaxy photometry, including a working definition of a total magnitude, and a method for matching magnitudes in different passbands and different seeing conditions to ensure reliable, integrated colors. Photographic saturation, which substantially affects the brightest 12% of our sample in the optical bands, is corrected with a model employing measured plate-density distributions for each galaxy, calibrated via similar measurements for stars as a function of known saturation level. Both the relative and absolute calibration of our photometry are demonstrated.

Development of international criteria for a front of package food labelling system: the International Choices Programme

PubMed Central

Roodenburg, A J C; Popkin, B M; Seidell, J C

2011-01-01

Background: A global push to reduce the amount of saturated and trans-fatty acids, added salt and sugar in processed food, and to enhance fruit, vegetable and whole grain intake, while limiting energy intake, exists for most populations. Objectives: To redesign the International Choices Program (note: this is unrelated to the US Smart Choices Program), initially Netherlands focused, by an international board of scientists to create a generic, global front-of-pack nutrition logo system that helps consumers make healthier food choices and stimulates product reformulation. Methods: The Programme is a product-group-specific-nutrient-profiling approach with a distinction between basic and discretionary foods. The basic product groups are main contributors of essential and beneficial nutrients, and are based on food-based dietary guidelines from more than 20 countries across the globe. Generic criteria are derived from international nutrient recommendations for trans-fatty acids, saturated fatty acids, sodium, added sugar, fibre and energy, and evaluated against food composition data from 12 countries across Europe and market reality (actual foods on the market). Selected debates such as the source of fibre are also presented. Results: Generic criteria and a decision framework were developed to further define food categories, so as to meet the unique country- and region-specific dietary needs. The result is a complete set of criteria that is evaluated on a regular basis to ensure its alignment with international dietary patterns, new scientific insights and current developments within the food market. Conclusions: These guidelines are currently used in a number of countries across the globe, and are being evaluated for effectiveness. Completed studies have demonstrated an increase in consumer awareness, a positive effect on product innovation and a potential impact on nutrient intakes. PMID:21697817

Estimation and comparison of potential runoff-contributing areas in Kansas using topographic, soil, and land-use information

USGS Publications Warehouse

Juracek, Kyle E.

2000-01-01

Digital topographic, soil, and land-use information was used to estimate potential runoff-contributing areas in Kansas. The results were used to compare 91 selected subbasins representing slope, soil, land-use, and runoff variability across the State. Potential runoff-contributing areas were estimated collectively for the processes of infiltration-excess and saturation-excess overland flow using a set of environmental conditions that represented, in relative terms, very high, high, moderate, low, very low, and extremely low potential for runoff. Various rainfall-intensity and soil-permeability values were used to represent the threshold conditions at which infiltration-excess overland flow may occur. Antecedent soil-moisture conditions and a topographic wetness index (TWI) were used to represent the threshold conditions at which saturation-excess overland flow may occur. Land-use patterns were superimposed over the potential runoff-contributing areas for each set of environmental conditions. Results indicated that the very low potential-runoff conditions (soil permeability less than or equal to 1.14 inches per hour and TWI greater than or equal to 14.4) provided the best statewide ability to quantitatively distinguish subbasins as having relatively high, moderate, or low potential for runoff on the basis of the percentage of potential runoff-contributing areas within each subbasin. The very low and (or) extremely low potential-runoff conditions (soil permeability less than or equal to 0.57 inch per hour and TWI greater than or equal to 16.3) provided the best ability to qualitatively compare potential for runoff among areas within individual subbasins. The majority of subbasins with relatively high potential for runoff are located in the eastern half of the State where soil permeability is generally less and precipitation is typically greater. The ability to distinguish subbasins as having relatively high, moderate, or low potential for runoff was possible mostly due to the variability of soil permeability across the State. The spatial distribution of potential contributing areas, in combination with the superimposed land-use patterns, may be used to help identify and prioritize subbasin areas for the implementation of best-management practices to manage runoff and meet Federally mandated total maximum daily load requirements.

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.

A sensitivity analysis on seismic tomography data with respect to CO2 saturation of a CO2 geological sequestration field

NASA Astrophysics Data System (ADS)

Park, Chanho; Nguyen, Phung K. T.; Nam, Myung Jin; Kim, Jongwook

2013-04-01

Monitoring CO2 migration and storage in geological formations is important not only for the stability of geological sequestration of CO2 but also for efficient management of CO2 injection. Especially, geophysical methods can make in situ observation of CO2 to assess the potential leakage of CO2 and to improve reservoir description as well to monitor development of geologic discontinuity (i.e., fault, crack, joint, etc.). Geophysical monitoring can be based on wireline logging or surface surveys for well-scale monitoring (high resolution and nallow area of investigation) or basin-scale monitoring (low resolution and wide area of investigation). In the meantime, crosswell tomography can make reservoir-scale monitoring to bridge the resolution gap between well logs and surface measurements. This study focuses on reservoir-scale monitoring based on crosswell seismic tomography aiming describe details of reservoir structure and monitoring migration of reservoir fluid (water and CO2). For the monitoring, we first make a sensitivity analysis on crosswell seismic tomography data with respect to CO2 saturation. For the sensitivity analysis, Rock Physics Models (RPMs) are constructed by calculating the values of density and P and S-wave velocities of a virtual CO2 injection reservoir. Since the seismic velocity of the reservoir accordingly changes as CO2 saturation changes when the CO2 saturation is less than about 20%, while when the CO2 saturation is larger than 20%, the seismic velocity is insensitive to the change, sensitivity analysis is mainly made when CO2 saturation is less than 20%. For precise simulation of seismic tomography responses for constructed RPMs, we developed a time-domain 2D elastic modeling based on finite difference method with a staggered grid employing a boundary condition of a convolutional perfectly matched layer. We further make comparison between sensitivities of seismic tomography and surface measurements for RPMs to analysis resolution difference between them. Moreover, assuming a similar reservoir situation to the CO2 storage site in Nagaoka, Japan, we generate time-lapse tomographic data sets for the corresponding CO2 injection process, and make a preliminary interpretation of the data sets.

Structural basis for the inhibition of voltage-dependent K+ channel by gating modifier toxin

PubMed Central

Ozawa, Shin-ichiro; Kimura, Tomomi; Nozaki, Tomohiro; Harada, Hitomi; Shimada, Ichio; Osawa, Masanori

2015-01-01

Voltage-dependent K+ (Kv) channels play crucial roles in nerve and muscle action potentials. Voltage-sensing domains (VSDs) of Kv channels sense changes in the transmembrane potential, regulating the K+-permeability across the membrane. Gating modifier toxins, which have been used for the functional analyses of Kv channels, inhibit Kv channels by binding to VSD. However, the structural basis for the inhibition remains elusive. Here, fluorescence and NMR analyses of the interaction between VSD derived from KvAP channel and its gating modifier toxin, VSTx1, indicate that VSTx1 recognizes VSD under depolarized condition. We identified the VSD-binding residues of VSTx1 and their proximal residues of VSD by the cross-saturation (CS) and amino acid selective CS experiments, which enabled to build a docking model of the complex. These results provide structural basis for the specific binding and inhibition of Kv channels by gating modifier toxins. PMID:26382304

Volatility of organic aerosol and its components in the Megacity of Paris

NASA Astrophysics Data System (ADS)

Paciga, A.; Karnezi, E.; Kostenidou, E.; Hildebrandt, L.; Psichoudaki, M.; Engelhart, G. J.; Lee, B.-H.; Crippa, M.; Prévôt, A. S. H.; Baltensperger, U.; Pandis, S. N.

2015-08-01

Using a mass transfer model and the volatility basis set, we estimate the volatility distribution for the organic aerosol (OA) components during summer and winter in Paris, France as part of the collaborative project MEGAPOLI. The concentrations of the OA components as a function of temperature were measured combining data from a thermodenuder and an aerosol mass spectrometer (AMS) with Positive Matrix Factorization (PMF) analysis. The hydrocarbon-like organic aerosol (HOA) had similar volatility distributions for the summer and winter campaigns with half of the material in the saturation concentration bin of 10 μg m-3 and another 35-40 % consisting of low and extremely low volatility organic compounds (LVOCs and ELVOCs, respectively). The winter cooking OA (COA) was more than an order of magnitude less volatile than the summer COA. The low volatility oxygenated OA (LV-OOA) factor detected in the summer had the lowest volatility of all the derived factors and consisted almost exclusively of ELVOCs. The volatility for the semi-volatile oxygenated OA (SV-OOA) was significantly higher than that of the LV-OOA, containing both semi-volatile organic components (SVOCs) and LVOCs. The oxygenated OA (OOA) factor in winter consisted of SVOCs (45 %), LVOCs (25 %) and ELVOCs (30 %). The volatility of marine OA (MOA) was higher than that of the other factors containing around 60 % SVOCs. The biomass burning OA (BBOA) factor contained components with a wide range of volatilities with significant contributions from both SVOCs (50 %) and LVOCs (30 %). Finally, combining the O : C ratio and volatility distributions of the various factors, we incorporated our results into the two-dimensional volatility basis set (2D-VBS). Our results show that the factors cover a broad spectrum of volatilities with no direct link between the average volatility and average O : C of the OA components. Agreement between our findings and previous publications is encouraging for our understanding of the evolution of atmospheric OA.

Insufficient Humidification of Respiratory Gases in Patients Who Are Undergoing Therapeutic Hypothermia at a Paediatric and Adult Intensive Care Unit.

PubMed

Tanaka, Yukari; Iwata, Sachiko; Kinoshita, Masahiro; Tsuda, Kennosuke; Tanaka, Shoichiro; Hara, Naoko; Shindou, Ryota; Harada, Eimei; Kijima, Ryouji; Yamaga, Osamu; Ohkuma, Hitoe; Ushijima, Kazuo; Sakamoto, Teruo; Yamashita, Yushiro; Iwata, Osuke

2017-01-01

For cooled newborn infants, humidifier settings for normothermic condition provide excessive gas humidity because absolute humidity at saturation is temperature-dependent. To assess humidification of respiratory gases in patients who underwent moderate therapeutic hypothermia at a paediatric/adult intensive care unit, 6 patients were studied over 9 times. Three humidifier settings, 37-default (chamber-outlet, 37°C; Y-piece, 40°C), 33.5-theoretical (chamber-outlet, 33.5°C; Y-piece, 36.5°C), and 33.5-adjusted (optimised setting to achieve saturated vapour at 33.5°C using feedback from a thermohygrometer), were tested. Y-piece gas temperature/humidity and the incidence of high (>40.6 mg/L) and low (<32.9 mg/L) humidity relative to the target level (36.6 mg/L) were assessed. Y-piece gas humidity was 32.0 (26.8-37.3), 22.7 (16.9-28.6), and 36.9 (35.5-38.3) mg/L {mean (95% confidence interval)} for 37-default setting, 33.5-theoretical setting, and 33.5-adjusted setting, respectively. High humidity was observed in 1 patient with 37-default setting, whereas low humidity was seen in 5 patients with 37-default setting and 8 patients with 33.5-theoretical setting. With 33.5-adjusted setting, inadequate Y-piece humidity was not observed. Potential risks of the default humidifier setting for insufficient respiratory gas humidification were highlighted in patients cooled at a paediatric/adult intensive care unit. Y-piece gas conditions can be controlled to the theoretically optimal level by adjusting the setting guided by Y-piece gas temperature/humidity.

Insufficient Humidification of Respiratory Gases in Patients Who Are Undergoing Therapeutic Hypothermia at a Paediatric and Adult Intensive Care Unit

PubMed Central

Tanaka, Yukari; Iwata, Sachiko; Kinoshita, Masahiro; Tsuda, Kennosuke; Tanaka, Shoichiro; Hara, Naoko; Shindou, Ryota; Harada, Eimei; Kijima, Ryouji; Yamaga, Osamu; Ohkuma, Hitoe; Ushijima, Kazuo; Sakamoto, Teruo; Yamashita, Yushiro

2017-01-01

For cooled newborn infants, humidifier settings for normothermic condition provide excessive gas humidity because absolute humidity at saturation is temperature-dependent. To assess humidification of respiratory gases in patients who underwent moderate therapeutic hypothermia at a paediatric/adult intensive care unit, 6 patients were studied over 9 times. Three humidifier settings, 37-default (chamber-outlet, 37°C; Y-piece, 40°C), 33.5-theoretical (chamber-outlet, 33.5°C; Y-piece, 36.5°C), and 33.5-adjusted (optimised setting to achieve saturated vapour at 33.5°C using feedback from a thermohygrometer), were tested. Y-piece gas temperature/humidity and the incidence of high (>40.6 mg/L) and low (<32.9 mg/L) humidity relative to the target level (36.6 mg/L) were assessed. Y-piece gas humidity was 32.0 (26.8–37.3), 22.7 (16.9–28.6), and 36.9 (35.5–38.3) mg/L {mean (95% confidence interval)} for 37-default setting, 33.5-theoretical setting, and 33.5-adjusted setting, respectively. High humidity was observed in 1 patient with 37-default setting, whereas low humidity was seen in 5 patients with 37-default setting and 8 patients with 33.5-theoretical setting. With 33.5-adjusted setting, inadequate Y-piece humidity was not observed. Potential risks of the default humidifier setting for insufficient respiratory gas humidification were highlighted in patients cooled at a paediatric/adult intensive care unit. Y-piece gas conditions can be controlled to the theoretically optimal level by adjusting the setting guided by Y-piece gas temperature/humidity. PMID:28512388

Equivalent Noise Dose Obtained through Hearing Aids in the Classrooms of Hearing-Impaired Children.

ERIC Educational Resources Information Center

Wilde, Ronald A.

1990-01-01

A commercial noise dose meter was used to estimate the equivalent noise dose received through high-gain hearing aids worn in four classrooms in a school for deaf children. There were no significant differences among nominal saturation sound pressure level (SSPL) settings, and all SSPL settings produced very high equivalent noise doses. (Author/JDD)

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.

Limitations of contrast enhancement for infrared target identification

NASA Astrophysics Data System (ADS)

Du Bosq, Todd W.; Fanning, Jonathan D.

2009-05-01

Contrast enhancement and dynamic range compression are currently being used to improve the performance of infrared imagers by increasing the contrast between the target and the scene content. Automatic contrast enhancement techniques do not always achieve this improvement. In some cases, the contrast can increase to a level of target saturation. This paper assesses the range-performance effects of contrast enhancement for target identification as a function of image saturation. Human perception experiments were performed to determine field performance using contrast enhancement on the U.S. Army RDECOM CERDEC NVESD standard military eight target set using an un-cooled LWIR camera. The experiments compare the identification performance of observers viewing contrast enhancement processed images at various levels of saturation. Contrast enhancement is modeled in the U.S. Army thermal target acquisition model (NVThermIP) by changing the scene contrast temperature. The model predicts improved performance based on any improved target contrast, regardless of specific feature saturation or enhancement. The measured results follow the predicted performance based on the target task difficulty metric used in NVThermIP for the non-saturated cases. The saturated images reduce the information contained in the target and performance suffers. The model treats the contrast of the target as uniform over spatial frequency. As the contrast is enhanced, the model assumes that the contrast is enhanced uniformly over the spatial frequencies. After saturation, the spatial cues that differentiate one tank from another are located in a limited band of spatial frequencies. A frequency dependent treatment of target contrast is needed to predict performance of over-processed images.

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.

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.

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.

Mechanical behavior of concrete and related porous materials under partial saturation: The effective stress and the viscous softening due to movement of nanometer-scale pore fluid

NASA Astrophysics Data System (ADS)

Vlahinic, Ivan

It has been said that porous materials are like music: the gaps are as important as the filled-in bits. In other words, in addition to the solid structure, pore characteristics such as size and morphology play a crucial role in defining the overall physical properties of the porous materials. This work goes a step further and examines the behaviors of some porous media that arise when the pore network is occupied by two fluids, principally air and water, as a result of drying or wetting. Such a state gives rise to fluid capillarity which can generate significant negative fluid pressures. In the first part, a constitutive model for drying of an elastic porous medium is proposed and then extended to derive a novel expression for effective stress in partially saturated media. The model is motivated by the fact that in a system that is saturated by two different fluids, two different pressure inherently act on the surfaces of the pore network. This causes a non-uniform strain field in the solid structure, something that is not explicitly accounted for in the classic formulations of this problem. We use some standard micromechanical homogenization techniques to estimate the extent of the 'non-uniformity' and on this basis, evaluate the validity of the classic Bishop effective stress expression for partially saturated materials. In the second part, we examine a diverse class of porous materials which behave in an unexpected (and even counterintuitive) way under the internal moisture fluctuations. In particular, during wetting and drying alike, the solid viscosity of these materials appears to soften, sometimes by an order of magnitude or more. Under load, this can lead to significantly increased rates of deformations. On account of the recent experimental and theoretical findings on the nature of water flow in nanometer-size hydrophillic spaces, we provide a physical explanation for the viscous softening and propose a constitutive law on this basis. To this end, it also becomes necessary to describe the fluid flow in a double porosity medium, i.e. a medium containing both macro- and nano-scale porosity. We show that the proposed model can quantitatively capture the key observations that have thus far evaded a simple mechanical description. The materials more closely examined in this work enjoy a wide variety of practical uses. Wood and concrete are used as a basis for infrastructure the world over; porous glass with engineered nanometer-sized openings is used for its sorptive and filtering abilities; KevlarRTM and similar synthetic polymers are used for their high strength-to-weight ratio in creating body armor, ropes, and even sails.

Progress in characterizing the multidimensional color quality properties of white LED light sources

NASA Astrophysics Data System (ADS)

Teunissen, Kees; Hoelen, Christoph

2016-03-01

With the introduction of solid state light sources, the variety in emission spectra is almost unlimited. However, the set of standardized parameters to characterize a white LED light source, such as correlated color temperature (CCT) and CIE general color rendering index (Ra), is known to be limited and insufficient for describing perceived differences between light sources. Several characterization methods have been proposed over the past decades, but their contribution to perceived color quality has not always been validated. To gain more insight in the relevant characteristics of the emission spectra for specific applications, we have conducted a perception experiment to rate the attractiveness of three sets of objects, including fresh food, packaging materials and skin tones. The objects were illuminated with seven different combinations of Red, Green, Blue, Amber and White LEDs, all with the same CCT and illumination level, but with differences in Ra and color saturation. The results show that, in general, object attractiveness does not correlate well with Ra, but shows a positive correlation with saturation increase for two out of three applications. There is no clear relation between saturation and skin tone attractiveness, partly due to differences in preference between males and females. A relative gamut area index (Ga) represents the average change in saturation and a complementary color vector graphic shows the direction and magnitude of chromatic differences for the eight CIE-1974 test-color samples. Together with the CIE general color rendering index (Ra) they provide useful information for designing and optimizing application specific emission spectra.

Mode Analyses of Gyrokinetic Simulations of Plasma Microturbulence

NASA Astrophysics Data System (ADS)

Hatch, David R.

This thesis presents analysis of the excitation and role of damped modes in gyrokinetic simulations of plasma microturbulence. In order to address this question, mode decompositions are used to analyze gyrokinetic simulation data. A mode decomposition can be constructed by projecting a nonlinearly evolved gyrokinetic distribution function onto a set of linear eigenmodes, or alternatively by constructing a proper orthogonal decomposition of the distribution function. POD decompositions are used to examine the role of damped modes in saturating ion temperature gradient driven turbulence. In order to identify the contribution of different modes to the energy sources and sinks, numerical diagnostics for a gyrokinetic energy quantity were developed for the GENE code. The use of these energy diagnostics in conjunction with POD mode decompositions demonstrates that ITG turbulence saturates largely through dissipation by damped modes at the same perpendicular spatial scales as those of the driving instabilities. This defines a picture of turbulent saturation that is very different from both traditional hydrodynamic scenarios and also many common theories for the saturation of plasma turbulence. POD mode decompositions are also used to examine the role of subdominant modes in causing magnetic stochasticity in electromagnetic gyrokinetic simulations. It is shown that the magnetic stochasticity, which appears to be ubiquitous in electromagnetic microturbulence, is caused largely by subdominant modes with tearing parity. The application of higher-order singular value decomposition (HOSVD) to the full distribution function from gyrokinetic simulations is presented. This is an effort to demonstrate the ability to characterize and extract insight from a very large, complex, and high-dimensional data-set - the 5-D (plus time) gyrokinetic distribution function.

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.

Study of the amplified spontaneous emission spectral width and gain coefficient for a KrF laser in unsaturated and saturated conditions

NASA Astrophysics Data System (ADS)

Hariri, A.; Sarikhani, S.

2014-01-01

On the basis of a model of a geometrically dependent gain coefficient, the amplified spontaneous emission (ASE) spectral width was calculated analytically for the nearly resonant transition of ν ˜ ν0, and also numerically for a wide range of transition frequencies. For this purpose, the intensity rate equation was used under unsaturated and saturated conditions. For verifying the proposed model, reported measurements of the ASE energy versus the excitation length for a KrF laser were used. For the excitation length of l = 84 cm corresponding to single-path propagation, the ASE spectral width for the homogeneously broadened transition was calculated to be 6.28 Å, to be compared with the measured 4.1 Å spectral width reported for a KrF oscillator utilizing a two-mirror resonator. With the gain parameters obtained from the ASE energy measurements, the unsaturated and saturated gain coefficients for l = 84 cm were calculated to be 0.042 cm-1 and 0.014 cm-1, respectively. These values of the gain coefficient are comparable to but slightly lower than the measured gain coefficient for laser systems of 80-100 cm excitation lengths reported from different laboratories.

Y-piece temperature and humidification during mechanical ventilation.

PubMed

Solomita, Mario; Daroowalla, Feroza; Leblanc, Deniese S; Smaldone, Gerald C

2009-04-01

Practitioners often presume there is adequate humidification in the ventilator circuit if the Y-piece is at a specified temperature, but control of Y-piece temperature may be inadequate to ensure adequate humidification. In an in vitro bench model we measured water-vapor delivery with several heated humidification setups and a wide range of minute volume (V (E)) values. The setup included a condenser, hygrometry, and thermometer. First, we calibrated the system with a point-source humidifier and water pump. Then we tested the water-vapor delivery during non-heated-wire humidification and during heated-wire humidification with a temperature gradient of +3 degrees C, 0 degrees C, and -3 degrees C between the humidifier and the Y-piece. We compared the results to 2 recommended humidification values: 100% saturated (absolute humidity 44 mg H(2)O/L) gas at 37 degrees C (saturated/37 degrees C); and 75% saturated (absolute humidity 33 mg H(2)O/L), which is the humidity recommended by the International Organization for Standardization (the ISO standard). In all the experiments the setup was set to provide 35 degrees C at the Y-piece. Our method for measuring water-vapor delivery closely approximated the amount delivered by a calibrated pump, but slightly underestimated the water-vapor delivery in all the experiments and the whole V (E) range. At all V (E) values, water-vapor delivery during non-heated-wire humidification matched or exceeded saturated/37 degrees C and was significantly greater than that during heated-wire humidification. During heated-wire humidification, water-vapor delivery varied with the temperature gradient and did not reach saturated/37 degrees C at V (E) > 6 L/min. Water-vapor delivery with the negative temperature gradient was below the ISO standard. Maintaining temperature at one point in the inspiratory circuit (eg, Y-piece), does not ensure adequate water-vapor delivery. Other factors (humidification system, V (E), gradient setting) are critical. At a given temperature, humidification may be significantly higher or lower than expected.

A combined high-sugar and high-saturated-fat dietary pattern is associated with more depressive symptoms in a multi-ethnic population: the HELIUS (Healthy Life in an Urban Setting) study.

PubMed

Vermeulen, Esther; Stronks, Karien; Snijder, Marieke B; Schene, Aart H; Lok, Anja; de Vries, Jeanne H; Visser, Marjolein; Brouwer, Ingeborg A; Nicolaou, Mary

2017-09-01

To identify a high-sugar (HS) dietary pattern, a high-saturated-fat (HF) dietary pattern and a combined high-sugar and high-saturated-fat (HSHF) dietary pattern and to explore if these dietary patterns are associated with depressive symptoms. We used data from the HELIUS (Healthy Life in an Urban Setting) study and included 4969 individuals aged 18-70 years. Diet was assessed using four ethnic-specific FFQ. Dietary patterns were derived using reduced rank regression with mono- and disaccharides, saturated fat and total fat as response variables. The nine-item Patient Health Questionnaire (PHQ-9) was used to assess depressive symptoms by using continuous scores and depressed mood (identified using the cut-off point: PHQ-9 sum score ≥10). The Netherlands. Three dietary patterns were identified; an HSHF dietary pattern (including chocolates, red meat, added sugars, high-fat dairy products, fried foods, creamy sauces), an HS dietary pattern (including sugar-sweetened beverages, added sugars, fruit (juices)) and an HF dietary pattern (including high-fat dairy products, butter). When comparing extreme quartiles, consumption of an HSHF dietary pattern was associated with more depressive symptoms (Q1 v. Q4: β=0·18, 95 % CI 0·07, 0·30, P=0·001) and with higher odds of depressed mood (Q1 v. Q4: OR=2·36, 95 % CI 1·19, 4·66, P=0·014). No associations were found between consumption of the remaining dietary patterns and depressive symptoms. Higher consumption of an HSHF dietary pattern is associated with more depressive symptoms and with depressed mood. Our findings reinforce the idea that the focus should be on dietary patterns that are high in both sugar and saturated fat.

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.

Imbibition of hydraulic fracturing fluids into partially saturated shale

NASA Astrophysics Data System (ADS)

Birdsell, Daniel T.; Rajaram, Harihar; Lackey, Greg

2015-08-01

Recent studies suggest that imbibition of hydraulic fracturing fluids into partially saturated shale is an important mechanism that restricts their migration, thus reducing the risk of groundwater contamination. We present computations of imbibition based on an exact semianalytical solution for spontaneous imbibition. These computations lead to quantitative estimates of an imbibition rate parameter (A) with units of LT-1/2 for shale, which is related to porous medium and fluid properties, and the initial water saturation. Our calculations suggest that significant fractions of injected fluid volumes (15-95%) can be imbibed in shale gas systems, whereas imbibition volumes in shale oil systems is much lower (3-27%). We present a nondimensionalization of A, which provides insights into the critical factors controlling imbibition, and facilitates the estimation of A based on readily measured porous medium and fluid properties. For a given set of medium and fluid properties, A varies by less than factors of ˜1.8 (gas nonwetting phase) and ˜3.4 (oil nonwetting phase) over the range of initial water saturations reported for the Marcellus shale (0.05-0.6). However, for higher initial water saturations, A decreases significantly. The intrinsic permeability of the shale and the viscosity of the fluids are the most important properties controlling the imbibition rate.

Point-of-care instrument for monitoring tissue health during skin graft repair

NASA Astrophysics Data System (ADS)

Gurjar, R. S.; Seetamraju, M.; Zhang, J.; Feinberg, S. E.; Wolf, D. E.

2011-06-01

We have developed the necessary theoretical framework and the basic instrumental design parameters to enable mapping of subsurface blood dynamics and tissue oxygenation for patients undergoing skin graft procedures. This analysis forms the basis for developing a simple patch geometry, which can be used to map by diffuse optical techniques blood flow velocity and tissue oxygenation as a function of depth in subsurface tissue.skin graft, diffuse correlation analysis, oxygen saturation.

All-fiber wavelength-tunable picosecond nonlinear reflectivity measurement setup for characterization of semiconductor saturable absorber mirrors

NASA Astrophysics Data System (ADS)

Viskontas, K.; Rusteika, N.

2016-09-01

Semiconductor saturable absorber mirror (SESAM) is the key component for many passively mode-locked ultrafast laser sources. Particular set of nonlinear parameters is required to achieve self-starting mode-locking or avoid undesirable q-switch mode-locking for the ultra-short pulse laser. In this paper, we introduce a novel all-fiber wavelength-tunable picosecond pulse duration setup for the measurement of nonlinear properties of saturable absorber mirrors at around 1 μm center wavelength. The main advantage of an all-fiber configuration is the simplicity of measuring the fiber-integrated or fiber-pigtailed saturable absorbers. A tunable picosecond fiber laser enables to investigate the nonlinear parameters at different wavelengths in ultrafast regime. To verify the capability of the setup, nonlinear parameters for different SESAMs with low and high modulation depth were measured. In the operating wavelength range 1020-1074 nm, <1% absolute nonlinear reflectivity accuracy was demonstrated. Achieved fluence range was from 100 nJ/cm2 to 2 mJ/cm2 with corresponding intensity from 10 kW/cm2 to 300 MW/cm2.

Mixed H2/H∞ distributed robust model predictive control for polytopic uncertain systems subject to actuator saturation and missing measurements

NASA Astrophysics Data System (ADS)

Song, Yan; Fang, Xiaosheng; Diao, Qingda

2016-03-01

In this paper, we discuss the mixed H2/H∞ distributed robust model predictive control problem for polytopic uncertain systems subject to randomly occurring actuator saturation and packet loss. The global system is decomposed into several subsystems, and all the subsystems are connected by a fixed topology network, which is the definition for the packet loss among the subsystems. To better use the successfully transmitted information via Internet, both the phenomena of actuator saturation and packet loss resulting from the limitation of the communication bandwidth are taken into consideration. A novel distributed controller model is established to account for the actuator saturation and packet loss in a unified representation by using two sets of Bernoulli distributed white sequences with known conditional probabilities. With the nonlinear feedback control law represented by the convex hull of a group of linear feedback laws, the distributed controllers for subsystems are obtained by solving an linear matrix inequality (LMI) optimisation problem. Finally, numerical studies demonstrate the effectiveness of the proposed techniques.

Adaptive fuzzy control of a class of nonaffine nonlinear system with input saturation based on passivity theorem.

PubMed

Molavi, Ali; Jalali, Aliakbar; Ghasemi Naraghi, Mahdi

2017-07-01

In this paper, based on the passivity theorem, an adaptive fuzzy controller is designed for a class of unknown nonaffine nonlinear systems with arbitrary relative degree and saturation input nonlinearity to track the desired trajectory. The system equations are in normal form and its unforced dynamic may be unstable. As relative degree one is a structural obstacle in system passivation approach, in this paper, backstepping method is used to circumvent this obstacle and passivate the system step by step. Because of the existence of uncertainty and disturbance in the system, exact passivation and reference tracking cannot be tackled, so the approximate passivation or passivation with respect to a set is obtained to hold the tracking error in a neighborhood around zero. Furthermore, in order to overcome the non-smoothness of the saturation input nonlinearity, a parametric smooth nonlinear function with arbitrary approximation error is used to approximate the input saturation. Finally, the simulation results for the theoretical and practical examples are given to validate the proposed controller. Copyright © 2017 ISA. Published by Elsevier Ltd. 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.

Signal timing under saturated conditions

DOT National Transportation Integrated Search

2008-11-01

This report provides guidance to practitioners for strategies and tactics that will help mitigate the effects of congestion at traffic signals. The focus was on methods that made use of settings wtihin the local intersection controller rather than on...

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.

Distributed Event-Based Set-Membership Filtering for a Class of Nonlinear Systems With Sensor Saturations Over Sensor Networks.

PubMed

Ma, Lifeng; Wang, Zidong; Lam, Hak-Keung; Kyriakoulis, Nikos

2017-11-01

In this paper, the distributed set-membership filtering problem is investigated for a class of discrete time-varying system with an event-based communication mechanism over sensor networks. The system under consideration is subject to sector-bounded nonlinearity, unknown but bounded noises and sensor saturations. Each intelligent sensing node transmits the data to its neighbors only when certain triggering condition is violated. By means of a set of recursive matrix inequalities, sufficient conditions are derived for the existence of the desired distributed event-based filter which is capable of confining the system state in certain ellipsoidal regions centered at the estimates. Within the established theoretical framework, two additional optimization problems are formulated: one is to seek the minimal ellipsoids (in the sense of matrix trace) for the best filtering performance, and the other is to maximize the triggering threshold so as to reduce the triggering frequency with satisfactory filtering performance. A numerically attractive chaos algorithm is employed to solve the optimization problems. Finally, an illustrative example is presented to demonstrate the effectiveness and applicability of the proposed algorithm.

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.

[Telemetry in the clinical setting].

PubMed

Hilbel, Thomas; Helms, Thomas M; Mikus, Gerd; Katus, Hugo A; Zugck, Christian

2008-09-01

Telemetric cardiac monitoring was invented in 1949 by Norman J Holter. Its clinical use started in the early 1960s. In the hospital, biotelemetry allows early mobilization of patients with cardiovascular risk and addresses the need for arrhythmia or oxygen saturation monitoring. Nowadays telemetry either uses vendor-specific UHF band broadcasting or the digital ISM band (Industrial, Scientific, and Medical Band) standardized Wi-Fi network technology. Modern telemetry radio transmitters can measure and send multiple physiological parameters like multi-channel ECG, NIPB and oxygen saturation. The continuous measurement of oxygen saturation is mandatory for the remote monitoring of patients with cardiac pacemakers. Real 12-lead ECG systems with diagnostic quality are an advantage for monitoring patients with chest pain syndromes or in drug testing wards. Modern systems are light-weight and deliver a maximum of carrying comfort due to optimized cable design. Important for the system selection is a sophisticated detection algorithm with a maximum reduction of artifacts. Home-monitoring of implantable cardiac devices with telemetric functionalities are becoming popular because it allows remote diagnosis of proper device functionality and also optimization of the device settings. Continuous real-time monitoring at home for patients with chronic disease may be possible in the future using Digital Video Broadcasting Terrestrial (DVB-T) technology in Europe, but is currently not yet available.

Efficiency and formalism of quantum games

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

Lee, C.F.; Johnson, Neil F.

We show that quantum games are more efficient than classical games and provide a saturated upper bound for this efficiency. We also demonstrate that the set of finite classical games is a strict subset of the set of finite quantum games. Our analysis is based on a rigorous formulation of quantum games, from which quantum versions of the minimax theorem and the Nash equilibrium theorem can be deduced.

Using the Moon to Track MODIS Reflective Solar Bands Calibration Stability

NASA Technical Reports Server (NTRS)

Xiong, Xiaoxiong; Geng, Xu; Angal, Amit; Sun, Junqiang; Barnes, William

2011-01-01

MODIS has 20 reflective solar bands (RSB) in the visible (VIS), near infrared (NIR), and short-wave infrared (SWIR) spectral regions. In addition to instrument on-board calibrators (OBC), lunar observations have been used by both Terra and Aqua MODIS to track their reflective solar bands (RSB) on-orbit calibration stability. On a near monthly basis, lunar observations are scheduled and implemented for each instrument at nearly the same lunar phase angles. A time series of normalized detector responses to the Moon is used to monitor its on-orbit calibration stability. The normalization is applied to correct the differences of lunar viewing geometries and the Sun-Moon-Sensor distances among different lunar observations. Initially, the lunar calibration stability monitoring was only applied to MODIS bands (1-4 and 8-12) that do not saturate while viewing the Moon. As the mission continued, we extended the lunar calibration stability monitoring to other RSB bands (bands 13-16) that contain saturated pixels. For these bands, the calibration stability is monitored by referencing their non-saturated pixels to the matched pixels in a non-saturation band. In this paper, we describe this relative approach and apply it to MODIS regularly scheduled lunar observations. We present lunar trending results for both Terra and Aqua MODIS over their entire missions. Also discussed in the paper are the advantages and limitations of this approach and its potential applications to other earth-observing sensors. Keywords: Terra, Aqua, MODIS, sensor, Moon, calibration, stability

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.

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.

DFT study on bimetallic Pt/Cu(1 1 1) as efficient catalyst for H2 dissociation

NASA Astrophysics Data System (ADS)

Liu, Ji; Fan, Xiaofeng; Sun, Chang Q.; Zhu, Weiguang

2018-05-01

To design a catalyst for the dissociation of H2 with better CO-tolerance performance is very important for proton exchange membrane fuel cells (PEMFCs) towards high efficiency. With slab model, the catalytic properties of overlayer Pt on Cu substrate (Pt/Cu) are analyzed by first-principle calculations. The CO saturation coverage (40%) on Pt2/Cu is found to be lower than that of pure Pt (about 75%). The dissociation barrier from H2 to H is less than 0.4 eV under the saturation coverage of CO. On the basis of kinetics of proton formation, the CO-tolerance ability on double-layer Pt with Cu is found to be greatly improved compared with that on pure Pt. It is expected that Pt overlayer on Cu(1 1 1) is a potential anode material with lower cost for PEMFCs.

Hydrocarbon polymeric binder for advanced solid propellant

NASA Technical Reports Server (NTRS)

Potts, J. E. (Editor)

1972-01-01

A series of DEAB initiated isoprene polymerizations were run in the 5-gallon stirred autoclave reactor. Polymerization run parameters such as initiator concentration and feed rate were correlated with the molecular weight to provide a basis for molecular weight control in future runs. Synthetic methods were developed for the preparation of n-1,3-alkadienes. By these methods, 1,3-nonadiene was polymerized using DEAB initiator to give an ester-telechelic polynonadiene. This was subsequently hydrogenated with copper chromite catalyst to give a hydroxyl terminated saturated liquid hydrocarbon prepolymer having greatly improved viscosity characteristics and a Tg 18 degrees lower than that of the hydrogenated polyisoprenes. The hydroxyl-telechelic saturated polymers prepared by the hydrogenolysis of ester-telechelic polyisoprene were reached with diisocyanates under conditions favoring linear chain extension gel permeation chromatography was used to monitor this condensation polymerization. Fractions having molecular weights above one million were produced.

Open-circuit voltage improvements in low-resistivity solar cells

NASA Technical Reports Server (NTRS)

Godlewski, M. P.; Klucher, T. M.; Mazaris, G. A.; Weizer, V. G.

1979-01-01

Mechanisms limiting the open-circuit voltage in 0.1 ohm-cm solar cells were investigated. It was found that a rather complicated multistep diffusion process could produce cells with significantly improved voltages. The voltage capabilities of various laboratory cells were compared independent of their absorption and collection efficiencies. This was accomplished by comparing the cells on the basis of their saturation currents or, equivalently, comparing their voltage outputs at a constant current-density level. The results show that for both the Lewis diffused emitter cell and the Spire ion-implanted emitter cell the base component of the saturation current is voltage controlling. The evidence for the University of Florida cells, although not very conclusive, suggests emitter control of the voltage in this device. The data suggest further that the critical voltage-limiting parameter for the Lewis cell is the electron mobility in the cell base.

Voltage controlling mechanisms in low resistivity silicon solar cells: A unified approach

NASA Technical Reports Server (NTRS)

Weizer, V. G.; Swartz, C. K.; Hart, R. E.; Godlewski, M. P.

1984-01-01

An experimental technique capable of resolving the dark saturation current into its base and emitter components is used as the basis of an analysis in which the voltage limiting mechanisms were determined for a variety of high voltage, low resistivity silicon solar cells. The cells studied include the University of Florida hi-low emitter cell, the NASA and the COMSAT multi-step diffused cells, the Spire Corporation ion-implanted emitter cell, and the University of New South Wales MINMIS and MINP cells. The results proved to be, in general, at variance with prior expectations. Most surprising was the finding that the MINP and the MINMIS voltage improvements are due, to a considerable extent, to a previously unrecognized optimization of the base component of the saturation current. This result is substantiated by an independent analysis of the material used to fabricate these devices.

Voltage controlling mechanisms in low resistivity silicon solar cells - A unified approach

NASA Technical Reports Server (NTRS)

Weizer, V. G.; Swartz, C. K.; Hart, R. E.; Godlewski, M. P.

1984-01-01

An experimental technique capable of resolving the dark saturation current into its base and emitter components is used as the basis of an analysis in which the voltage limiting mechanisms were determined for a variety of high voltage, low resistivity silicon solar cells. The cells studied include the University of Florida hi-low emitter cell, the NASA and the COMSAT multi-step diffused cells, the Spire Corporation ion-implanted emitter cell, and the University of New South Wales MINMIS and MINP cells. The results proved to be, in general, at variance with prior expectations. Most surprising was the finding that the MINP and the MINMIS voltage improvements are due, to a considerable extent, to a previously unrecognized optimization of the base component of the saturation current. This result is substantiated by an independent analysis of the material used to fabricate these devices.

Dependence of Morphology of SiOx Nanowires on the Supersaturation of Au-Si Alloy Liquid Droplets Formed on the Au-Coated Si Substrate

NASA Astrophysics Data System (ADS)

Zhang, Han; Li, Ji-Xue; Jin, Ai-Zi; Zhang, Ze

2001-11-01

A thermodynamic theory about the dependence of morphology of SiOx nanowires on the super-saturation of alloy liquid droplets has been proposed on the basis of the vapour-liquid-solid growth mechanism and has been supported experimentally. By changing the Si concentration in the Au-Si liquid droplets formed on the Au-coated Si substrate, firework-, tulip- and bud-shaped SiOx nanowires were synthesized by a thermal evaporation method and distributed concentrically around some void defects in the Si substrate. Voids were formed underneath the surface of the Si substrate during the thermal evaporation at 850°C and resulted in the Si-concentration deficient thus different saturation of Au-Si droplets. Electron microscopy analysis showed that the nanowires had an amorphous structure and were terminated by Au-Si particles.

Total ionizing dose effect and damage mechanism on saturation output voltage of charge coupled device

NASA Astrophysics Data System (ADS)

Wen, Lin; Li, Yu-dong; Guo, Qi; Wang, Chao-min

2018-02-01

Total ionizing dose effect is a major threat to space applications of CCD, which leads to the decrease of CCD saturation output voltage and the increase of dark signal. This paper investigated CCD and its readout circuit for experimental samples of different channel width to length ratio of MOSFET, and readout circuit amplifier, and CCD. The irradiation source was 60Co- gamma ray. through testing the parameters degradation of MOSFET and amplifier degradation, the generation and annealing law of irradiation induced defects in MOS single tube are analyzed. Combined with the radiation effect of amplifier and CCD, The correlation of radiation damage of the MOSFET and the readout circuit amplifier and CCD parameter degradation is established. Finally, this paper reveals the physical mechanism of ionizing radiation damage of the readout circuit. The research results provide a scientific basis for the selection of anti-radiation technology and structure optimization of domestic CCD.

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.

Cultured hypothalamic neurons are resistant to inflammation and insulin resistance induced by saturated fatty acids.

PubMed

Choi, Sun Ju; Kim, Francis; Schwartz, Michael W; Wisse, Brent E

2010-06-01

Hypothalamic inflammation induced by high-fat feeding causes insulin and leptin resistance and contributes to the pathogenesis of obesity. Since in vitro exposure to saturated fatty acids causes inflammation and insulin resistance in many cultured cell types, we determined how cultured hypothalamic neurons respond to this stimulus. Two murine hypothalamic neuronal cell cultures, N43/5 and GT1-7, were exposed to escalating concentrations of saturated fatty acids for up to 24 h. Harvested cells were evaluated for activation of inflammation by gene expression and protein content. Insulin-treated cells were evaluated for induction of markers of insulin receptor signaling (p-IRS, p-Akt). In both hypothalamic cell lines, inflammation was induced by prototypical inflammatory mediators LPS and TNFalpha, as judged by induction of IkappaBalpha (3- to 5-fold) and IL-6 (3- to 7-fold) mRNA and p-IkappaBalpha protein, and TNFalpha pretreatment reduced insulin-mediated p-Akt activation by 30% (P < 0.05). By comparison, neither mixed saturated fatty acid (100, 250, or 500 microM for

A numerical study of granular dam-break flow

NASA Astrophysics Data System (ADS)

Pophet, N.; Rébillout, L.; Ozeren, Y.; Altinakar, M.

2017-12-01

Accurate prediction of granular flow behavior is essential to optimize mitigation measures for hazardous natural granular flows such as landslides, debris flows and tailings-dam break flows. So far, most successful models for these types of flows focus on either pure granular flows or flows of saturated grain-fluid mixtures by employing a constant friction model or more complex rheological models. These saturated models often produce non-physical result when they are applied to simulate flows of partially saturated mixtures. Therefore, more advanced models are needed. A numerical model was developed for granular flow employing a constant friction and μ(I) rheology (Jop et al., J. Fluid Mech. 2005) coupled with a groundwater flow model for seepage flow. The granular flow is simulated by solving a mixture model using Finite Volume Method (FVM). The Volume-of-Fluid (VOF) technique is used to capture the free surface motion. The constant friction and μ(I) rheological models are incorporated in the mixture model. The seepage flow is modeled by solving Richards equation. A framework is developed to couple these two solvers in OpenFOAM. The model was validated and tested by reproducing laboratory experiments of partially and fully channelized dam-break flows of dry and initially saturated granular material. To obtain appropriate parameters for rheological models, a series of simulations with different sets of rheological parameters is performed. The simulation results obtained from constant friction and μ(I) rheological models are compared with laboratory experiments for granular free surface interface, front position and velocity field during the flows. The numerical predictions indicate that the proposed model is promising in predicting dynamics of the flow and deposition process. The proposed model may provide more reliable insight than the previous assumed saturated mixture model, when saturated and partially saturated portions of granular mixture co-exist.

Impact of extracranial contamination on regional cerebral oxygen saturation: a comparison of three cerebral oximetry technologies.

PubMed

Davie, Sophie N; Grocott, Hilary P

2012-04-01

Cerebral oximetry is a noninvasive technology using near-infrared spectroscopy (NIRS) to estimate regional cerebral oxygen saturation. Although NIRS cerebral oximetry is being increasingly used in many clinical settings, interdevice technologic differences suggest potential variation in the ability to accurately acquire brain oxygenation signals. The primary objective of this study was to determine if NIRS-derived regional cerebral oxygen saturation measurements accurately account for oxygen saturation contamination from extracranial tissue. Twelve healthy volunteers had each of three NIRS devices (FORE-SIGHT [CAS Medical Systems Inc; Brandford, CT], INVOS 5100C-PB [Covidien; Boulder, CO], and EQUANOX Classic 7600 [Nonin Medical Inc; Plymouth, MN]) randomly applied to the forehead. After this, a circumferential pneumatic head cuff was positioned such that when inflated, hypoxia-ischemia would be produced in the extracranial scalp tissue beneath the NIRS cerebral oximeters. Comparisons among the three devices were made of the NIRS measurements before and following hypoxia-ischemia produced in the scalp tissue with inflation of the head cuff. The induction of extracranial hypoxia-ischemia resulted in a significant reduction in regional cerebral oxygen saturation measurements in all three NIRS devices studied. At 5 min postinflation of the pneumatic head cuff, the INVOS demonstrated a 16.6 ± 9.6% (mean ± SD) decrease from its baseline (P = 0.0001), the FORE-SIGHT an 11.8 ± 5.3% decrease from its baseline (P < 0.0001), and the EQUANOX a 6.8 ± 6.0% reduction from baseline (P = 0.0025). Extracranial contamination appears to significantly affect NIRS measurements of cerebral oxygen saturation. Although the clinical implications of these apparent inaccuracies require further study, they suggest that the oxygen saturation measurements provided by cerebral oximetry do not solely reflect that of the brain alone.

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.

Efficient graphene saturable absorbers on D-shaped optical fiber for ultrashort pulse generation

PubMed Central

Zapata, J. D.; Steinberg, D.; Saito, L. A. M.; de Oliveira, R. E. P.; Cárdenas, A. M.; de Souza, E. A. Thoroh

2016-01-01

We demonstrated a method to construct high efficiency saturable absorbers based on the evanescent light field interaction of CVD monolayer graphene deposited on side-polished D-shaped optical fiber. A set of samples was fabricated with two different core-graphene distances (0 and 1 μm), covered with graphene ranging between 10 and 25 mm length. The mode-locking was achieved and the best pulse duration was 256 fs, the shortest pulse reported in the literature with CVD monolayer graphene in EDFL. As result, we find a criterion between the polarization relative extinction ratio in the samples and the pulse duration, which relates the better mode-locking performance with the higher polarization extinction ratio of the samples. This criterion also provides a better understanding of the graphene distributed saturable absorbers and their reproducible performance as optoelectronic devices for optical applications. PMID:26856886

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.

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

Complex conductivity of oil-contaminated clayey soils

NASA Astrophysics Data System (ADS)

Deng, Y.; Revil, A.; Shi, X.

2017-12-01

Non-intrusive hydrogeophysical techniques have been wildly applied to detect organic contaminants because of the difference of electrical properties for contaminated soil. Among them, spectral induced polarization (SIP) has emerged as a promising tool for the identification of contamination due to its sensitivity to the chemistry of pore water, solid-fluid interfaces and fluid content. Previous works have investigated the influences of oil on the electrical signatures of porous media, which demonstrated the potentials of SIP in the detection of hydrocarbon contamination. However, few works have done on the SIP response of oil in clayey soils. In this study, we perform a set of SIP measurements on the clayey samples under different water saturations. These clayey soils are characterized by relatively high cation exchange capacity. The objective in this work is to test the empirical relationships between the three exponents, including the cementation exponent (m), the saturation exponent (n) and the quadrature conductivity exponent (p), which is expected to reduce the model parameters needed in geophysical and hydraulic properties predictions. Our results show that the complex conductivity are saturation dependent. The magnitude of both in-phase and quadrature conductivities generally decrease with decreasing water saturation. The shape of quadrature conductivity spectra slightly changes when water saturation decreases in some cases. The saturation exponent slightly increases with cation exchange capacity, specific surface area and clay content, with an average value around 2.05. Compared to saturation exponent, the quadrature conductivity exponent apparently increases with cation exchange capacity and specific surface area while has little to do with the clay content. Further, the results indicate that the quadrature conductivity exponent p does not strictly obey to p=n-1 as proposed by Vinegar and Waxman (1984). Instead, it mostly ranges between p=n-1.5 and p=n-0.5. The relationship between the saturation exponent n and the cementation exponent m is comprised between m=n and m=n-0.5.

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.

Total dissolved gas and water temperature in the lower Columbia River, Oregon and Washington, 2006: Quality-assurance data and comparison to water-quality standards

USGS Publications Warehouse

Tanner, Dwight Q.; Bragg, Heather M.; Johnston, Matthew W.

2006-01-01

For the eight monitoring stations in water year 2006, an average of 99.1% of the total-dissolved-gas data were received in real time by the USGS satellite downlink and were within 1% saturation of the expected value on the basis of calibration data, replicate quality-control measurements in the river, and comparison to ambient river conditions at adjacent stations. 

Biochemical basis of osmotic potential for several hardwood species

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

Shirshac, T.L.; Gebre, G.M.; Tschaplinski, T.J.

1995-06-01

Metabolite concentrations in leaves of several tree species in an upland oak forest were characterized to determine the biochemical basis of species differences in osmotic potential at saturation. Hydrologic treatments at the site included ambient, wet (+33% throughfall precipitation), and dry (-33% throughfall precipitation). All samples collected from the ambient plot in May have been analyzed for free primary amino acids, inorganic ions, soluble carbohydrates, phenolic compounds, and organic acids. In all species, free primary amino acids accounted for less than 1% of the total solute pool. Dogwood had the lowest total solute concentration (687 {mu}mol/g dw), corresponding to themore » highest osmotic potential at saturation (-1.05 MPa). Understory red maple, sugar maple, scarlet oak, white oak, and overstory red maple had increasing total solute concentrations, with chestnut oak having the highest solute concentration (1126 {mu}mol/g dw) and the lowest osmotic potential (-1.76 MPa). Osmotic adjustment to water stress was evident in chestnut oak in the dry treatment throughout the growing season--up to a 0.21 MPa difference in the dry plot relative to the ambient plot in September. The data on carbohydrate concentrations, however, only partially account for the adjustments. Given that inorganic ions constituted almost 50% of the total solute pool in chestnut oak in May, any large solute adjustment would likely result from changes in inorganic ions.« less

Reliability and Validity of a Smartphone-Paired Pulse Oximeter for Screening of Critical Congenital Heart Defects in Newborns.

PubMed

Huizing, Maurice J; Villamor-Martínez, Eduardo; Chavagne, Ingrid A; Vanagt, Ward Y; Spaanderman, Marc A E; Villamor, Eduardo

2017-01-01

Barriers to widespread implementation of pulse oximetry screening of critical congenital heart defects (CCHD) in newborns include increasing trends of out-of-hospital births and cost of equipment. In recent years, smartphone-compatible pulse oximeters have appeared on the market, but the validity of such devices in the setting of CCHD screening has not been evaluated. To compare the performance in CCHD screening of a smartphone-paired pulse oximeter (Masimo iSpO2-Rx™) and a hospital-grade pulse oximeter (Masimo Radical-7™). Preductal (right hand) and postductal (either foot) saturations were determined in a population of 201 term newborns by 2 independent teams, one using the Radical-7 and the other using the iSpO2-Rx. Bland-Altman analysis was applied to calculate mean bias and 95% limits of agreement between the 2 pulse oximeters. For the preductal oxygen saturation, the mean bias (Radical-7 minus iSpO2-Rx) was -0.08 (SD 1.76) and the lower and upper limits of agreement were -3.52 and 3.36, respectively. For the postductal oxygen saturation, the mean bias was -0.11 (SD 1.68) and the lower and upper limits of agreement were -3.49 and 3.18, respectively. In addition, the iSpO2-Rx provided reliable measurements of saturations below 95% in a group of 12 infants admitted to the neonatal intensive care unit. Our data suggest that CCHD screening with the Masimo iSpO2-Rx is feasible and accurate. The use of reliable smartphone-paired pulse oximeters may contribute to the extension of CCHD screening to home births and low resource settings. © 2017 S. Karger AG, Basel.

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.

Inorganic C-sources for Lemanea, Cladophora and Ranunculus in a fast-flowing stream: Measurements of gas exchange and of carbon isotope ratio and their ecological implications.

PubMed

Raven, John; Beardall, John; Griffiths, Howard

1982-04-01

CO 2 -and O 2 -exchange characteristics and δ 13 C values have been measured in a rhodophycean haptophyte (Lemanea mamillosa), a chlorophycean haptophyte (Cladophora glomerata) and a magnoliophyte rhizophyte (Ranunculus sp.) from a 5 m stretch of the Dichty Burn near Dundee. Light-and CO 2 -saturated rates of photosynthesis are greatest on a dry weight basis for Cladophora and lowest for Lemanea; the order is reversed on a surface area basis. The CO 2 concentration at pH 6.5 at which photosynthesis is half-saturated is 25-40 μM, with Lemanea rather lower than Cladophora or Ranunculus; these half-saturation values are similar to the free CO 2 concentration in the Burn water. Lemanea cannot use HCO 3 - in photosynthesis, while Cladophora and Ranunculus can. Despite being within a factor or two of saturation with free CO 2 in terms of the bulk water concentration, the growth habit of Cladophora and, particularly, Ranunculus means that the high water velocity in the Burn does not necessarily prevent C depletion effects around the plants, thus providing a possible role for HCO 3 - use by these plants. Lemanea lives in the fastest-growing parts of the Burn, and its growth habit insures that it is exposed to this high water velocity, thus minimising CO 2 depletion during photosynthesis despite the low surface/volume ratio for this plant. δ 13 C measurements on the inorganic C in the Burn water are consistent with at least part of its excess (above air-equilibrium) inorganic C levels coming from heterotrophic activity. Lemanea has the most negative δ 13 C value of the three plants, consistent with CO 2 use and small diffusion resistances. Ranunculus has the least negative δ 13 C value, consistent with some CO 2 depletion and/or HCO 3 - use in situ related to a high diffusion resistance in a rhizophyte which does not have to obtain all of its N and P from the bulk water but can obtain some from the sediments. Cladophora is intermediate, suggesting some CO 2 depletion and/or HCO 3 - use in this densely growing haptophyte.

Complexation of the calcium cation with antamanide: an experimental and theoretical study

NASA Astrophysics Data System (ADS)

Makrlík, Emanuel; Böhm, Stanislav; Vaňura, Petr; Ruzza, Paolo

2015-06-01

By using extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Ca2+(aq) + 1 .Sr2+(nb) ? 1 .Ca2+(nb) + Sr2+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log Kex (Ca2+, 1 .Sr2+) = 1.6 ± 0.1. Further, the stability constant of the 1 .Ca2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1 .Ca2+) = 10.9 ± 0.2. Finally, applying quantum mechanical density functional level of theory calculations, the most probable structure of the cationic complex species 1 .Ca2+ was derived. In the resulting complex, the 'central' cation Ca2+ is bound by six strong bonding interactions to the corresponding six carbonyl oxygen atoms of the parent ligand 1. Besides, the whole 1 .Ca2+ complex structure is stabilised by two intramolecular hydrogen bonds. The interaction energy of the considered 1 .Ca2+ complex, involving the Boys-Bernardi counterpoise corrections of the basis set superposition error, was found to be -1219.3 kJ/mol, confirming the formation of this cationic species.

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.

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.

The relation of saturated fats and dietary cholesterol to childhood cognitive flexibility.

PubMed

Khan, Naiman A; Raine, Lauren B; Drollette, Eric S; Scudder, Mark R; Hillman, Charles H

2015-10-01

Identification of health behaviors and markers of physiological health associated with childhood cognitive function has important implications for public health policy targeted toward cognitive health throughout the life span. Although previous studies have shown that aerobic fitness and obesity exert contrasting effects on cognitive flexibility among prepubertal children, the extent to which diet plays a role in cognitive flexibility has received little attention. Accordingly, this study examined associations between saturated fats and cholesterol intake and cognitive flexibility, assessed using a task switching paradigm, among prepubertal children between 7 and 10 years (N = 150). Following adjustment of confounding variables (age, sex, socioeconomic status, IQ, VO2max, and BMI), children consuming diets higher in saturated fats exhibited longer reaction time during the task condition requiring greater amounts of cognitive flexibility. Further, increasing saturated fat intake and dietary cholesterol were correlated with greater switch costs, reflecting impaired ability to maintain multiple task sets in working memory and poorer efficiency of cognitive control processes involved in task switching. These data are among the first to indicate that children consuming diets higher in saturated fats and cholesterol exhibit compromised ability to flexibly modulate their cognitive operations, particularly when faced with greater cognitive challenge. Future longitudinal and intervention studies are necessary to comprehensively characterize the interrelationships between diet, aerobic fitness, obesity, and children's cognitive abilities. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

Spatiotemporal changes of seismic attenuation caused by injected CO2 at the Frio-II pilot site, Dayton, TX, USA

NASA Astrophysics Data System (ADS)

Zhu, Tieyuan; Ajo-Franklin, Jonathan B.; Daley, Thomas M.

2017-09-01

A continuous active source seismic monitoring data set was collected with crosswell geometry during CO2 injection at the Frio-II brine pilot, near Liberty, TX. Previous studies have shown that spatiotemporal changes in the P wave first arrival time reveal the movement of the injected CO2 plume in the storage zone. To further constrain the CO2 saturation, particularly at higher saturation levels, we investigate spatial-temporal changes in the seismic attenuation of the first arrivals. The attenuation changes over the injection period are estimated by the amount of the centroid frequency shift computed by local time-frequency analysis. We observe that (1) at receivers above the injection zone seismic attenuation does not change in a physical trend; (2) at receivers in the injection zone attenuation sharply increases following injection and peaks at specific points varying with distributed receivers, which is consistent with observations from time delays of first arrivals; then, (3) attenuation decreases over the injection time. The attenuation change exhibits a bell-shaped pattern during CO2 injection. Under Frio-II field reservoir conditions, White's patchy saturation model can quantitatively explain both the P wave velocity and attenuation response observed. We have combined the velocity and attenuation change data in a crossplot format that is useful for model-data comparison and determining patch size. Our analysis suggests that spatial-temporal attenuation change is not only an indicator of the movement and saturation of CO2 plumes, even at large saturations, but also can quantitatively constrain CO2 plume saturation when used jointly with seismic velocity.

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.

An investigative comparison of purging and non-purging groundwater sampling methods in Karoo aquifer monitoring wells

NASA Astrophysics Data System (ADS)

Gomo, M.; Vermeulen, D.

2015-03-01

An investigation was conducted to statistically compare the influence of non-purging and purging groundwater sampling methods on analysed inorganic chemistry parameters and calculated saturation indices. Groundwater samples were collected from 15 monitoring wells drilled in Karoo aquifers before and after purging for the comparative study. For the non-purging method, samples were collected from groundwater flow zones located in the wells using electrical conductivity (EC) profiling. The two data sets of non-purged and purged groundwater samples were analysed for inorganic chemistry parameters at the Institute of Groundwater Studies (IGS) laboratory of the Free University in South Africa. Saturation indices for mineral phases that were found in the data base of PHREEQC hydrogeochemical model were calculated for each data set. Four one-way ANOVA tests were conducted using Microsoft excel 2007 to investigate if there is any statistically significant difference between: (1) all inorganic chemistry parameters measured in the non-purged and purged groundwater samples per each specific well, (2) all mineral saturation indices calculated for the non-purged and purged groundwater samples per each specific well, (3) individual inorganic chemistry parameters measured in the non-purged and purged groundwater samples across all wells and (4) Individual mineral saturation indices calculated for non-purged and purged groundwater samples across all wells. For all the ANOVA tests conducted, the calculated alpha values (p) are greater than 0.05 (significance level) and test statistic (F) is less than the critical value (Fcrit) (F < Fcrit). The results imply that there was no statistically significant difference between the two data sets. With a 95% confidence, it was therefore concluded that the variance between groups was rather due to random chance and not to the influence of the sampling methods (tested factor). It is therefore be possible that in some hydrogeologic conditions, non-purged groundwater samples might be just as representative as the purged ones. The findings of this study can provide an important platform for future evidence oriented research investigations to establish the necessity of purging prior to groundwater sampling in different aquifer systems.

Molecular Dynamics Calculations of Optical Nonlinear Properties of Materials

DTIC Science & Technology

1991-12-20

by saturating the hydrogens with five sets each of d and p functions with exponents of 1.0, 0.5, 0.25, 0.125, 0.0625 but for a molecule like ASH 3...of d polarization functions using the exponents suggested by Dykstra et al. A similar calculation was also performed in which a second diffuse p set...one set each of d and p functions with exponents of 0.05 as suggested by DuPuis et al. for larger molecules was used. There was a loss in & of only

From modulated Hebbian plasticity to simple behavior learning through noise and weight saturation.

PubMed

Soltoggio, Andrea; Stanley, Kenneth O

2012-10-01

Synaptic plasticity is a major mechanism for adaptation, learning, and memory. Yet current models struggle to link local synaptic changes to the acquisition of behaviors. The aim of this paper is to demonstrate a computational relationship between local Hebbian plasticity and behavior learning by exploiting two traditionally unwanted features: neural noise and synaptic weight saturation. A modulation signal is employed to arbitrate the sign of plasticity: when the modulation is positive, the synaptic weights saturate to express exploitative behavior; when it is negative, the weights converge to average values, and neural noise reconfigures the network's functionality. This process is demonstrated through simulating neural dynamics in the autonomous emergence of fearful and aggressive navigating behaviors and in the solution to reward-based problems. The neural model learns, memorizes, and modifies different behaviors that lead to positive modulation in a variety of settings. The algorithm establishes a simple relationship between local plasticity and behavior learning by demonstrating the utility of noise and weight saturation. Moreover, it provides a new tool to simulate adaptive behavior, and contributes to bridging the gap between synaptic changes and behavior in neural computation. Copyright © 2012 Elsevier Ltd. All rights reserved.

The research of single intersection sensor signal control based on section data

NASA Astrophysics Data System (ADS)

Liu, Yunxiang; Huang, Yue; Wang, Hao

2016-12-01

Propose a sensing signal intersection control design electronic license based on the design by setting the intersection readers to interact with active electronic tags equipped vehicles, vehicle information obtained on the road section. In the vehicle detection sensor may control the green density as evaluation criteria are extended when the vehicle is higher than the threshold, the green density continuity, whereas the switching phases. Induction showed improved control strategy can achieve real-time traffic signal control effectively in high saturation intersection, to overcome the traditional sensor control failure at high saturation drawbacks and improve the utilization of urban Intersection comparative analysis by simulation.

Estimation of 99Mo production rates from natural molybdenum in research reactors.

PubMed

Blaauw, M; Ridikas, D; Baytelesov, S; Salas, P S Bedregal; Chakrova, Y; Eun-Ha, Cho; Dahalan, R; Fortunato, A H; Jacimovic, R; Kling, A; Muñoz, L; Mohamed, N M A; Párkányi, D; Singh, T; Van Dong Duong

2017-01-01

Molybdenum-99 is one of the most important radionuclides for medical diagnostics. In 2015, the International Atomic Energy Agency organized a round-robin exercise where the participants measured and calculated specific saturation activities achievable for the 98 Mo(n,γ) 99 Mo reaction. This reaction is of interest as a means to locally, and on a small scale, produce 99 Mo from natural molybdenum. The current paper summarises a set of experimental results and reviews the methodology for calculating the corresponding saturation activities. Activation by epithermal neutrons and also epithermal neutron self-shielding are found to be of high importance in this case.

Characterization of cider apples on the basis of their fatty acid profiles.

PubMed

Blanco-Gomis, Domingo; Mangas Alonso, Juan J; Margolles Cabrales, Inmaculada; Arias Abrodo, Pilar

2002-02-27

In the current study, the fatty acids composition of 30 monovarietal apple juices from six cider apple varieties belonging to two categories was analyzed. The different apple juices were obtained from three consecutive harvests (1997, 1998, and 1999). The fatty acids concentration in apple juice together with chemometric techniques such as principal components analysis (PCA), soft independent modeling of class analogy (SIMCA), and linear discriminant analysis (LDA), allowed us to differentiate apple juices on the basis of the sweet or sharp category to which the cider apple variety belongs. Fatty acids such as the unsaturated oleic and linoleic acids, and saturated caprylic, capric, stearic, and palmitic acids were related to the sweet cider apple category, while pentadecanoic acid is related to the sharp class.

Optical oximetry of volume-oscillating vascular compartments: contributions from oscillatory blood flow

NASA Astrophysics Data System (ADS)

Kainerstorfer, Jana M.; Sassaroli, Angelo; Fantini, Sergio

2016-10-01

We present a quantitative analysis of dynamic diffuse optical measurements to obtain oxygen saturation of hemoglobin in volume oscillating compartments. We used a phasor representation of oscillatory hemodynamics at the heart rate and respiration frequency to separate the oscillations of tissue concentrations of oxyhemoglobin (O) and deoxyhemoglobin (D) into components due to blood volume (subscript V) and blood flow (subscript F): O=OV+OF, D=DV+DF. This is achieved by setting the phase angle Arg(OF)-Arg(O), which can be estimated by a hemodynamic model that we recently developed. We found this angle to be -72 deg for the cardiac pulsation at 1 Hz, and -7 deg for paced breathing at 0.1 Hz. Setting this angle, we can obtain the oxygen saturation of hemoglobin of the volume-oscillating vascular compartment, SV=|OV|/(|OV|+|DV|). We demonstrate this approach with cerebral near-infrared spectroscopy measurements on healthy volunteers at rest (n=4) and during 0.1 Hz paced breathing (n=3) with a 24-channel system. Rest data at the cardiac frequency were used to calculate the arterial saturation, S(a); over all subjects and channels, we found ==0.96±0.02. In the case of paced breathing, we found =0.66±0.14, which reflects venous-dominated hemodynamics at the respiratory frequency.

Anti-saturation system for surface nuclear magnetic resonance in efficient groundwater detection

NASA Astrophysics Data System (ADS)

Lin, Jun; Zhang, Yang; Yang, Yujing; Sun, Yong; Lin, Tingting

2017-06-01

Compared to other geophysical techniques, the surface nuclear magnetic resonance (SNMR) method could provide unique insights into the hydrologic properties of groundwater in the subsurface. However, the SNMR signal is in the order of nanovolts (10-9 V), and the complex environmental noise, i.e., the spike and the harmony noise (10-4 V), can reach up to 105 times the signal amplitude. Saturation of the amplifier is therefore a serious problem in current SNMR systems. In this study, we propose an anti-saturation method based on an instantaneous floating-point amplifier. The gain of a programmable amplifier is controlled by the value of the input signal. A regulating speed of 50 kS/s is thus achieved to satisfy the self-adaptive adjustment of the real-time SNMR system, which replaces the original man-made setting gain. A large dynamic range of 192.65 dB with a 24-bit high speed analog-digital converter module is then implemented. Compared to traditional SNMR instruments, whose magnification factor is fixed during the experiment, our system can effectively inhibit the distortion of the SNMR signal in both laboratory and field settings. Furthermore, an improved SNR, which is realized by the real-time SNMR system, enables the accurate inversion of the aquifer. Our study broadens the applicability of SNMR systems to use in and around developed areas.

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.

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.

Degeneration of the long biceps tendon: comparison of MRI with gross anatomy and histology.

PubMed

Buck, Florian M; Grehn, Holger; Hilbe, Monika; Pfirrmann, Christian W A; Manzanell, Silvana; Hodler, Jürg

2009-11-01

The objective of our study was to relate alterations in biceps tendon diameter and signal on MR images to gross anatomy and histology. T1-weighted, T2-weighted fat-saturated, and proton density-weighted fat-saturated spin-echo sequences were acquired in 15 cadaveric shoulders. Biceps tendon diameter (normal, flattened, thickened, and partially or completely torn) and signal intensity (compared with bone, fat, muscle, and joint fluid) were graded by two readers independently and in a blinded fashion. The distance of tendon abnormalities from the attachment at the glenoid were noted in millimeters. MRI findings were related to gross anatomic and histologic findings. On the basis of gross anatomy, there were six normal, five flattened, two thickened, and two partially torn tendons. Reader 1 graded nine diameter changes correctly, missed two, and incorrectly graded four. The corresponding values for reader 2 were seven, one, and five, respectively, with kappa = 0.75. Histology showed mucoid degeneration (n = 13), lipoid degeneration (n = 7), and fatty infiltration (n = 6). At least one type of abnormality was found in each single tendon. Mucoid degeneration was hyperintense compared with fatty infiltration on T2-weighted fat-saturated images and hyperintense compared with magic-angle artifacts on proton density-weighted fat-saturated images. MRI-based localization of degeneration agreed well with histologic findings. Diameter changes are specific but not sensitive in diagnosing tendinopathy of the biceps tendon. Increased tendon signal is most typical for mucoid degeneration but should be used with care as a sign of tendon degeneration.

Comparison between iteration schemes for three-dimensional coordinate-transformed saturated-unsaturated flow model

NASA Astrophysics Data System (ADS)

An, Hyunuk; Ichikawa, Yutaka; Tachikawa, Yasuto; Shiiba, Michiharu

2012-11-01

SummaryThree different iteration methods for a three-dimensional coordinate-transformed saturated-unsaturated flow model are compared in this study. The Picard and Newton iteration methods are the common approaches for solving Richards' equation. The Picard method is simple to implement and cost-efficient (on an individual iteration basis). However it converges slower than the Newton method. On the other hand, although the Newton method converges faster, it is more complex to implement and consumes more CPU resources per iteration than the Picard method. The comparison of the two methods in finite-element model (FEM) for saturated-unsaturated flow has been well evaluated in previous studies. However, two iteration methods might exhibit different behavior in the coordinate-transformed finite-difference model (FDM). In addition, the Newton-Krylov method could be a suitable alternative for the coordinate-transformed FDM because it requires the evaluation of a 19-point stencil matrix. The formation of a 19-point stencil is quite a complex and laborious procedure. Instead, the Newton-Krylov method calculates the matrix-vector product, which can be easily approximated by calculating the differences of the original nonlinear function. In this respect, the Newton-Krylov method might be the most appropriate iteration method for coordinate-transformed FDM. However, this method involves the additional cost of taking an approximation at each Krylov iteration in the Newton-Krylov method. In this paper, we evaluated the efficiency and robustness of three iteration methods—the Picard, Newton, and Newton-Krylov methods—for simulating saturated-unsaturated flow through porous media using a three-dimensional coordinate-transformed FDM.

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.

A hierarchical approach employing metabolic and gene expression profiles to identify the pathways that confer cytotoxicity in HepG2 cells

PubMed Central

Li, Zheng; Srivastava, Shireesh; Yang, Xuerui; Mittal, Sheenu; Norton, Paul; Resau, James; Haab, Brian; Chan, Christina

2007-01-01

Background Free fatty acids (FFA) and tumor necrosis factor alpha (TNF-α) have been implicated in the pathogenesis of many obesity-related metabolic disorders. When human hepatoblastoma cells (HepG2) were exposed to different types of FFA and TNF-α, saturated fatty acid was found to be cytotoxic and its toxicity was exacerbated by TNF-α. In order to identify the processes associated with the toxicity of saturated FFA and TNF-α, the metabolic and gene expression profiles were measured to characterize the cellular states. A computational model was developed to integrate these disparate data to reveal the underlying pathways and mechanisms involved in saturated fatty acid toxicity. Results A hierarchical framework consisting of three stages was developed to identify the processes and genes that regulate the toxicity. First, discriminant analysis identified that fatty acid oxidation and intracellular triglyceride accumulation were the most relevant in differentiating the cytotoxic phenotype. Second, gene set enrichment analysis (GSEA) was applied to the cDNA microarray data to identify the transcriptionally altered pathways and processes. Finally, the genes and gene sets that regulate the metabolic responses identified in step 1 were identified by integrating the expression of the enriched gene sets and the metabolic profiles with a multi-block partial least squares (MBPLS) regression model. Conclusion The hierarchical approach suggested potential mechanisms involved in mediating the cytotoxic and cytoprotective pathways, as well as identified novel targets, such as NADH dehydrogenases, aldehyde dehydrogenases 1A1 (ALDH1A1) and endothelial membrane protein 3 (EMP3) as modulator of the toxic phenotypes. These predictions, as well as, some specific targets that were suggested by the analysis were experimentally validated. PMID:17498300

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

QCD Sum Rules for Magnetically Induced Mixing between ηc and J/ψ

DOE PAGES

Cho, Sungtae; Hattori, Koichi; Lee, Su Houng; ...

2014-10-20

We investigate the properties of charmonia in strong magnetic fields by using QCD sum rules. We show how to implement the mixing effects between ηc and J/ψ on the basis of field-theoretical approaches, and then show that the sum rules are saturated by the mixing effects with phenomenologically determined parameters. Consequently, we find that the mixing effects are the dominant contribution to the mass shifts of the static charmonia in strong magnetic fields.

Mathematical modeling of the gas extraction from the gas hydrate deposit taking into account the replacement technology

NASA Astrophysics Data System (ADS)

Musakaev, N. G.; Khasanov, M. K.; Borodin, S. L.

2018-03-01

In the work on the basis of methods and equations of mechanics of multiphase systems the mathematical model of the process of carbon dioxide burial in the reservoir saturated with methane hydrate is proposed. Estimates are obtained that allow for this problem to neglect diffusion mixing of carbon dioxide and methane. The features of the process of methane displacement from CH4 hydrate by filling them with carbon dioxide are studied.

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.

Optimization of wavelengths sets for multispectral reflectance imaging of rat olfactory bulb activation in vivo

NASA Astrophysics Data System (ADS)

Renaud, Rémi; Bendahmane, Mounir; Chery, Romain; Martin, Claire; Gurden, Hirac; Pain, Frederic

2012-06-01

Wide field multispectral imaging of light backscattered by brain tissues provides maps of hemodynamics changes (total blood volume and oxygenation) following activation. This technique relies on the fit of the reflectance images obtain at two or more wavelengths using a modified Beer-Lambert law1,2. It has been successfully applied to study the activation of several sensory cortices in the anesthetized rodent using visible light1-5. We have carried out recently the first multispectral imaging in the olfactory bulb6 (OB) of anesthetized rats. However, the optimization of wavelengths choice has not been discussed in terms of cross talk and uniqueness of the estimated parameters (blood volume and saturation maps) although this point was shown to be crucial for similar studies in Diffuse Optical Imaging in humans7-10. We have studied theoretically and experimentally the optimal sets of wavelength for multispectral imaging of rodent brain activation in the visible. Sets of optimal wavelengths have been identified and validated in vivo for multispectral imaging of the OB of rats following odor stimulus. We studied the influence of the wavelengths sets on the magnitude and time courses of the oxy- and deoxyhemoglobin concentration variations as well as on the spatial extent of activated brain areas following stimulation. Beyond the estimation of hemodynamic parameters from multispectral reflectance data, we observed repeatedly and for all wavelengths a decrease of light reflectance. For wavelengths longer than 590 nm, these observations differ from those observed in the somatosensory and barrel cortex and question the basis of the reflectance changes during activation in the OB. To solve this issue, Monte Carlo simulations (MCS) have been carried out to assess the relative contribution of absorption, scattering and anisotropy changes to the intrinsic optical imaging signals in somatosensory cortex (SsC) and OB model.

Quantitative Robust Control Engineering: Theory and Applications

DTIC Science & Technology

2006-09-01

30]. Gutman, PO., Baril , C. Neuman, L. (1994), An algorithm for computing value sets of uncertain transfer functions in factored real form...linear compensation design for saturating unstable uncertain plants. Int. J. Control, Vol. 44, pp. 1137-1146. [90]. Oldak S., Baril C. and Gutman

Empirical algorithms to predict aragonite saturation state

NASA Astrophysics Data System (ADS)

Turk, Daniela; Dowd, Michael

2017-04-01

Novel sensor packages deployed on autonomous platforms (Profiling Floats, Gliders, Moorings, SeaCycler) and biogeochemical models have a potential to increase the coverage of a key water chemistry variable, aragonite saturation state (ΩAr) in time and space, in particular in the under sampled regions of global ocean. However, these do not provide the set of inorganic carbon measurements commonly used to derive ΩAr. There is therefore a need to develop regional predictive models to determine ΩAr from measurements of commonly observed or/and non carbonate oceanic variables. Here, we investigate predictive skill of several commonly observed oceanographic variables (temperature, salinity, oxygen, nitrate, phosphate and silicate) in determining ΩAr using climatology and shipboard data. This will allow us to assess potential for autonomous sensors and biogeochemical models to monitor ΩAr regionally and globally. We apply the regression models to several time series data sets and discuss regional differences and their implications for global estimates of ΩAr.

Improved potentials and Born-Oppenheimer corrections by new measurements of transitions of 129I2 and 127I 129I in the B3 Pi_O^+_u - X1 Σ^+_g band system

NASA Astrophysics Data System (ADS)

Salumbides, E. J.; Eikema, K. S. E.; Ubachs, W.; Hollenstein, U.; Knöckel, H.; Tiemann, E.

2008-04-01

The light from one single frequency cw laser was employed in a double saturation spectroscopy experiment to record high resolution spectra of 129I2 and 127I129I together with spectra of 127I2 which is used as a simultaneous frequency reference. Two separate saturation spectroscopy set ups were used. The frequencies of lines of 129I2 and 127I129I were determined with respect to lines of 127I2. More than 380 frequency differences between lines of 127I2 and of the other isotopomers have been included in the data set. By a direct potential fit a precise description of the potential energy curves of the B and the X state and of effective Born-Oppenheimer correction functions valid for all three isotopomers of I2 are given.

Discrepancies between arterial oxygen saturation and functional oxygen saturation measured with pulse oximetry in very preterm infants.

PubMed

Rosychuk, Rhonda J; Hudson-Mason, Ann; Eklund, Dianne; Lacaze-Masmonteil, Thierry

2012-01-01

Discrepancies between pulse oximetry saturation (SpO(2)) and arterial saturation (SaO(2)) at low blood oxygenation values have been previously reported with significant variations among instruments and studies. Whether pulse oximeters that attenuate motion artifact are less prone to such discrepancies is not well known. To prospectively assess the agreement of the Masimo V4 pulse oximeter within the critical 85-95% SpO(2) target range. For all consecutive babies with gestational age <33 weeks, postnatal age <7 days, and an umbilical arterial line, SpO(2) was measured continuously and SaO(2) analyzed on an as-needed basis. Bland-Altman techniques provided estimates of the difference (D = SaO(2) - SpO(2)), standard deviation (SD), and 95% limits of agreement (D ± 2*SD). There were 1,032 measurements (114 babies) with SpO(2) between 85 and 95%. The 95% limits of agreement were -2.0 ± 5.8, -2.4 ± 9.2, and -1.9 ± 5.3 in the SpO(2) categories 85-95, 85-89, and 91-95%, respectively. For the SpO(2) categories 85-89% and 91-95%, only 52% (53/101) and 59% (523/886) of SpO(2) values, respectively, corresponded to the analogous SaO(2) categories. In the 85-89% SpO(2) category, SaO(2) was lower than 85% in 39 of the 101 (39%) measurements. SaO(2) was lower on average than SpO(2) with an increased bias at lower saturation. The -2.4 ± 9.2 95% limits of agreement for SaO(2) - SpO(2) in the 85-89% SpO(2) category suggest that SpO(2) and SaO(2) are not interchangeable and intermittent SaO(2) assessments are warranted when the targeted SpO(2) is within this range. Copyright © 2011 S. Karger AG, Basel.

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.

First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion

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

Noguchi, Yoshifumi, E-mail: y.noguchi@issp.u-tokyo.ac.jp; Hiyama, Miyabi; Akiyama, Hidefumi

2014-07-28

The optical properties of an isolated firefly luciferin anion are investigated by using first-principles calculations, employing the many-body perturbation theory to take into account the excitonic effect. The calculated photoabsorption spectra are compared with the results obtained using the time-dependent density functional theory (TDDFT) employing the localized atomic orbital (AO) basis sets and a recent experiment in vacuum. The present method well reproduces the line shape at the photon energy corresponding to the Rydberg and resonance excitations but overestimates the peak positions by about 0.5 eV. However, the TDDFT-calculated positions of some peaks are closer to those of the experiment.more » We also investigate the basis set dependency in describing the free electron states above vacuum level and the excitons involving the transitions to the free electron states and conclude that AO-only basis sets are inaccurate for free electron states and the use of a plane wave basis set is required.« less

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

Geophysical assessments of renewable gas energy compressed in geologic pore storage reservoirs.

PubMed

Al Hagrey, Said Attia; Köhn, Daniel; Rabbel, Wolfgang

2014-01-01

Renewable energy resources can indisputably minimize the threat of global warming and climate change. However, they are intermittent and need buffer storage to bridge the time-gap between production (off peak) and demand peaks. Based on geologic and geochemical reasons, the North German Basin has a very large capacity for compressed air/gas energy storage CAES in porous saltwater aquifers and salt cavities. Replacing pore reservoir brine with CAES causes changes in physical properties (elastic moduli, density and electrical properties) and justify applications of integrative geophysical methods for monitoring this energy storage. Here we apply techniques of the elastic full waveform inversion FWI, electric resistivity tomography ERT and gravity to map and quantify a gradually saturated gas plume injected in a thin deep saline aquifer within the North German Basin. For this subsurface model scenario we generated different synthetic data sets without and with adding random noise in order to robust the applied techniques for the real field applications. Datasets are inverted by posing different constraints on the initial model. Results reveal principally the capability of the applied integrative geophysical approach to resolve the CAES targets (plume, host reservoir, and cap rock). Constrained inversion models of elastic FWI and ERT are even able to recover well the gradual gas desaturation with depth. The spatial parameters accurately recovered from each technique are applied in the adequate petrophysical equations to yield precise quantifications of gas saturations. Resulting models of gas saturations independently determined from elastic FWI and ERT techniques are in accordance with each other and with the input (true) saturation model. Moreover, the gravity technique show high sensitivity to the mass deficit resulting from the gas storage and can resolve saturations and temporal saturation changes down to ±3% after reducing any shallow fluctuation such as that of groundwater table.

Modeling relative permeability of water in soil: Application of effective-medium approximation and percolation theory

NASA Astrophysics Data System (ADS)

Ghanbarian, Behzad; Sahimi, Muhammad; Daigle, Hugh

2016-07-01

Accurate prediction of the relative permeability to water under partially saturated condition has broad applications and has been studied intensively since the 1940s by petroleum, chemical, and civil engineers, as well as hydrologists and soil scientists. Many models have been developed for this purpose, ranging from those that represent the pore space as a bundle of capillary tubes, to those that utilize complex networks of interconnected pore bodies and pore throats with various cross-section shapes. In this paper, we propose an approach based on the effective-medium approximation (EMA) and percolation theory in order to predict the water relative permeability. The approach is general and applicable to any type of porous media. We use the method to compute the water relative permeability in porous media whose pore-size distribution follows a power law. The EMA is invoked to predict the relative permeability from the fully saturated pore space to some intermediate water saturation that represents a crossover from the EMA to what we refer to as the "critical region." In the critical region below the crossover water saturation Swx, but still above the critical water saturation Swc (the residual saturation or the percolation threshold of the water phase), the universal power law predicted by percolation theory is used to compute the relative permeability. To evaluate the accuracy of the approach, data for 21 sets of undisturbed laboratory samples were selected from the UNSODA database. For 14 cases, the predicted relative permeabilities are in good agreement with the data. For the remaining seven samples, however, the theory underestimates the relative permeabilities. Some plausible sources of the discrepancy are discussed.

An effective medium inversion algorithm for gas hydrate quantification and its application to laboratory and borehole measurements of gas hydrate-bearing sediments

NASA Astrophysics Data System (ADS)

Chand, Shyam; Minshull, Tim A.; Priest, Jeff A.; Best, Angus I.; Clayton, Christopher R. I.; Waite, William F.

2006-08-01

The presence of gas hydrate in marine sediments alters their physical properties. In some circumstances, gas hydrate may cement sediment grains together and dramatically increase the seismic P- and S-wave velocities of the composite medium. Hydrate may also form a load-bearing structure within the sediment microstructure, but with different seismic wave attenuation characteristics, changing the attenuation behaviour of the composite. Here we introduce an inversion algorithm based on effective medium modelling to infer hydrate saturations from velocity and attenuation measurements on hydrate-bearing sediments. The velocity increase is modelled as extra binding developed by gas hydrate that strengthens the sediment microstructure. The attenuation increase is modelled through a difference in fluid flow properties caused by different permeabilities in the sediment and hydrate microstructures. We relate velocity and attenuation increases in hydrate-bearing sediments to their hydrate content, using an effective medium inversion algorithm based on the self-consistent approximation (SCA), differential effective medium (DEM) theory, and Biot and squirt flow mechanisms of fluid flow. The inversion algorithm is able to convert observations in compressional and shear wave velocities and attenuations to hydrate saturation in the sediment pore space. We applied our algorithm to a data set from the Mallik 2L-38 well, Mackenzie delta, Canada, and to data from laboratory measurements on gas-rich and water-saturated sand samples. Predictions using our algorithm match the borehole data and water-saturated laboratory data if the proportion of hydrate contributing to the load-bearing structure increases with hydrate saturation. The predictions match the gas-rich laboratory data if that proportion decreases with hydrate saturation. We attribute this difference to differences in hydrate formation mechanisms between the two environments.

An effective medium inversion algorithm for gas hydrate quantification and its application to laboratory and borehole measurements of gas hydrate-bearing sediments

USGS Publications Warehouse

Chand, S.; Minshull, T.A.; Priest, J.A.; Best, A.I.; Clayton, C.R.I.; Waite, W.F.

2006-01-01

The presence of gas hydrate in marine sediments alters their physical properties. In some circumstances, gas hydrate may cement sediment grains together and dramatically increase the seismic P- and S-wave velocities of the composite medium. Hydrate may also form a load-bearing structure within the sediment microstructure, but with different seismic wave attenuation characteristics, changing the attenuation behaviour of the composite. Here we introduce an inversion algorithm based on effective medium modelling to infer hydrate saturations from velocity and attenuation measurements on hydrate-bearing sediments. The velocity increase is modelled as extra binding developed by gas hydrate that strengthens the sediment microstructure. The attenuation increase is modelled through a difference in fluid flow properties caused by different permeabilities in the sediment and hydrate microstructures. We relate velocity and attenuation increases in hydrate-bearing sediments to their hydrate content, using an effective medium inversion algorithm based on the self-consistent approximation (SCA), differential effective medium (DEM) theory, and Biot and squirt flow mechanisms of fluid flow. The inversion algorithm is able to convert observations in compressional and shear wave velocities and attenuations to hydrate saturation in the sediment pore space. We applied our algorithm to a data set from the Mallik 2L–38 well, Mackenzie delta, Canada, and to data from laboratory measurements on gas-rich and water-saturated sand samples. Predictions using our algorithm match the borehole data and water-saturated laboratory data if the proportion of hydrate contributing to the load-bearing structure increases with hydrate saturation. The predictions match the gas-rich laboratory data if that proportion decreases with hydrate saturation. We attribute this difference to differences in hydrate formation mechanisms between the two environments.

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.

Study of Static Microchannel Plate Saturation Effects for the Fast Plasma Investigation Dual Electron Spectrometers on NASA's Magnetospheric MultiScale Mission

NASA Technical Reports Server (NTRS)

Avanov, L. A.; Gliese, U.; Pollock, C. J.; Moore, T. E.; Chornay, D. J.; Barrie, A. C.; Kujawski, J. T.; Gershman, D. J.; Tucker, C. J.; Mariano, A.;

Fine resolution map of top- and subsoil carbon sequestration potential in France.

PubMed

Chen, Songchao; Martin, Manuel P; Saby, Nicolas P A; Walter, Christian; Angers, Denis A; Arrouays, Dominique

2018-07-15

Although soils have a high potential to offset CO 2 emissions through its conversion into soil organic carbon (SOC) with long turnover time, it is widely accepted that there is an upper limit of soil stable C storage, which is referred to SOC saturation. In this study we estimate SOC saturation in French topsoil (0-30cm) and subsoil (30-50cm), using the Hassink equation and calculate the additional SOC sequestration potential (SOC sp ) by the difference between SOC saturation and fine fraction C on an unbiased sampling set of sites covering whole mainland France. We then map with fine resolution the geographical distribution of SOC sp over the French territory using a regression Kriging approach with environmental covariates. Results show that the controlling factors of SOC sp differ from topsoil and subsoil. The main controlling factor of SOCsp in topsoils is land use. Nearly half of forest topsoils are over-saturated with a SOC sp close to 0 (mean and standard error at 0.19±0.12) whereas cropland, vineyard and orchard soils are largely unsaturated with degrees of C saturation deficit at 36.45±0.68% and 57.10±1.64%, respectively. The determinant of C sequestration potential in subsoils is related to parent material. There is a large additional SOC sp in subsoil for all land uses with degrees of C saturation deficit between 48.52±4.83% and 68.68±0.42%. Overall the SOCsp for French soils appears to be very large (1008Mt C for topsoil and 1360Mt C for subsoil) when compared to previous total SOC stocks estimates of about 3.5Gt in French topsoil. Our results also show that overall, 176Mt C exceed C saturation in French topsoil and might thus be very sensitive to land use change. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

How to compute isomerization energies of organic molecules with quantum chemical methods.

PubMed

Grimme, Stefan; Steinmetz, Marc; Korth, Martin

2007-03-16

The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (<10%) outliers. The best performance in the group of conventional functionals is found for the highly parametrized BMK hybrid meta-GGA. Contrary to accepted opinion, hybrid density functionals offer no real advantage over simple GGAs. For reasonably large AO basis sets, results of poor quality are obtained with the popular B3-LYP functional that cannot be recommended for thermochemical applications in organic chemistry. The results of this study are complementary to often used benchmarks based on atomization energies and should guide chemists in their search for accurate and efficient computational thermochemistry methods.

Effects of various assumptions on the calculated liquid fraction in isentropic saturated equilibrium expansions

NASA Technical Reports Server (NTRS)

Bursik, J. W.; Hall, R. M.

1980-01-01

The saturated equilibrium expansion approximation for two phase flow often involves ideal-gas and latent-heat assumptions to simplify the solution procedure. This approach is well documented by Wegener and Mack and works best at low pressures where deviations from ideal-gas behavior are small. A thermodynamic expression for liquid mass fraction that is decoupled from the equations of fluid mechanics is used to compare the effects of the various assumptions on nitrogen-gas saturated equilibrium expansion flow starting at 8.81 atm, 2.99 atm, and 0.45 atm, which are conditions representative of transonic cryogenic wind tunnels. For the highest pressure case, the entire set of ideal-gas and latent-heat assumptions are shown to be in error by 62 percent for the values of heat capacity and latent heat. An approximation of the exact, real-gas expression is also developed using a constant, two phase isentropic expansion coefficient which results in an error of only 2 percent for the high pressure case.

Local synchronization of chaotic neural networks with sampled-data and saturating actuators.

PubMed

Wu, Zheng-Guang; Shi, Peng; Su, Hongye; Chu, Jian

2014-12-01

This paper investigates the problem of local synchronization of chaotic neural networks with sampled-data and actuator saturation. A new time-dependent Lyapunov functional is proposed for the synchronization error systems. The advantage of the constructed Lyapunov functional lies in the fact that it is positive definite at sampling times but not necessarily between sampling times, and makes full use of the available information about the actual sampling pattern. A local stability condition of the synchronization error systems is derived, based on which a sampled-data controller with respect to the actuator saturation is designed to ensure that the master neural networks and slave neural networks are locally asymptotically synchronous. Two optimization problems are provided to compute the desired sampled-data controller with the aim of enlarging the set of admissible initial conditions or the admissible sampling upper bound ensuring the local synchronization of the considered chaotic neural networks. A numerical example is used to demonstrate the effectiveness of the proposed design technique.

Low gravity quenching of hot tubes with cryogens

NASA Technical Reports Server (NTRS)

Antar, Basil N.; Collins, Frank G.; Kawaji, M.

1992-01-01

An experimental proceedure for examining flow boiling in low gravity environment is presented. The proceedure involves both ground based and KC-135 flight experiments. Two experimental apparati were employed, one for studying subcooled liquid boiling and another for examining saturated liquid boiling. For the saturated flow experiments, liquid nitrogen was used while freon 113 was used for the subcooled flow experiments. The boiling phenomenon was investigated in both cases using flow visualization techniques as well as tube wall temperature measurements. The flow field in both cases was established by injecting cold liquid in a heated tube whose temperature was set above the saturation values. The tubes were both vertically and horizontally supported with the liquid injected from the lower end of the tube. The results indicate substantial differences in the flow patterns established during boiling between the ground based, (1-g), experiments and the flight experiments, (low-g). These differences in the flow patterns will be discussed and some explanations will be offered.

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

Effects of divided attention and operating room noise on perception of pulse oximeter pitch changes: a laboratory study.

PubMed

Stevenson, Ryan A; Schlesinger, Joseph J; Wallace, Mark T

2013-02-01

Anesthesiology requires performing visually oriented procedures while monitoring auditory information about a patient's vital signs. A concern in operating room environments is the amount of competing information and the effects that divided attention has on patient monitoring, such as detecting auditory changes in arterial oxygen saturation via pulse oximetry. The authors measured the impact of visual attentional load and auditory background noise on the ability of anesthesia residents to monitor the pulse oximeter auditory display in a laboratory setting. Accuracies and response times were recorded reflecting anesthesiologists' abilities to detect changes in oxygen saturation across three levels of visual attention in quiet and with noise. Results show that visual attentional load substantially affects the ability to detect changes in oxygen saturation concentrations conveyed by auditory cues signaling 99 and 98% saturation. These effects are compounded by auditory noise, up to a 17% decline in performance. These deficits are seen in the ability to accurately detect a change in oxygen saturation and in speed of response. Most anesthesia accidents are initiated by small errors that cascade into serious events. Lack of monitor vigilance and inattention are two of the more commonly cited factors. Reducing such errors is thus a priority for improving patient safety. Specifically, efforts to reduce distractors and decrease background noise should be considered during induction and emergence, periods of especially high risk, when anesthesiologists has to attend to many tasks and are thus susceptible to error.

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.

Distinct Modulations of Human Capsaicin Receptor by Protons and Magnesium through Different Domains*

PubMed Central

Wang, Shu; Poon, Kinning; Oswald, Robert E.; Chuang, Huai-hu

2010-01-01

The capsaicin receptor (TRPV1) is a nonselective cation channel that integrates multiple painful stimuli, including capsaicin, protons, and heat. Protons facilitate the capsaicin- and heat-induced currents by decreasing thermal threshold or increasing agonist potency for TRPV1 activation (Tominaga, M., Caterina, M. J., Malmberg, A. B., Rosen, T. A., Gilbert, H., Skinner, K., Raumann, B. E., Basbaum, A. I., and Julius, D. (1998) Neuron 21, 531–543). In the presence of saturating capsaicin, rat TRPV1 (rTRPV1) reaches full activation, with no further stimulation by protons. Human TRPV1 (hTRPV1), a species ortholog with high homology to rTRPV1, is potentiated by extracellular protons and magnesium, even at saturating capsaicin. We investigated the structural basis for protons and magnesium modulation of fully capsaicin-bound human receptors. By analysis of chimeric channels between hTRPV1 and rTRPV1, we found that transmembrane domain 1–4 (TM1–4) of TRPV1 determines whether protons can further open the fully capsaicin-bound receptors. Mutational analysis identified a titratable glutamate residue (Glu-536) in the linker between TM3 and TM4 critical for further stimulation of fully liganded hTRPV1. In contrast, hTRPV1 TM5–6 is required for magnesium augmentation of capsaicin efficacy. Our results demonstrate that capsaicin efficacy of hTRPV1 correlates with the extracellular ion milieu and unravel the relevant structural basis of modulation by protons and magnesium. PMID:20145248

Movement of water infiltrated from a recharge basin to wells

USGS Publications Warehouse

O'Leary, David R.; Izbicki, John A.; Moran, Jean E.; Meeth, Tanya; Nakagawa, Brandon; Metzger, Loren; Bonds, Chris; Singleton, Michael J.

2012-01-01

Local surface water and stormflow were infiltrated intermittently from a 40-ha basin between September 2003 and September 2007 to determine the feasibility of recharging alluvial aquifers pumped for public supply, near Stockton, California. Infiltration of water produced a pressure response that propagated through unconsolidated alluvial-fan deposits to 125 m below land surface (bls) in 5 d and through deeper, more consolidated alluvial deposits to 194 m bls in 25 d, resulting in increased water levels in nearby monitoring wells. The top of the saturated zone near the basin fluctuates seasonally from depths of about 15 to 20 m. Since the start of recharge, water infiltrated from the basin has reached depths as great as 165 m bls. On the basis of sulfur hexafluoride tracer test data, basin water moved downward through the saturated alluvial deposits until reaching more permeable zones about 110 m bls. Once reaching these permeable zones, water moved rapidly to nearby pumping wells at rates as high as 13 m/d. Flow to wells through highly permeable material was confirmed on the basis of flowmeter logging, and simulated numerically using a two-dimensional radial groundwater flow model. Arsenic concentrations increased slightly as a result of recharge from 2 to 6 μg/L immediately below the basin. Although few water-quality issues were identified during sample collection, high groundwater velocities and short travel times to nearby wells may have implications for groundwater management at this and at other sites in heterogeneous alluvial aquifers.

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

Saturated Fats Versus Polyunsaturated Fats Versus Carbohydrates for Cardiovascular Disease Prevention and Treatment

PubMed Central

Siri-Tarino, Patty W.; Chiu, Sally; Bergeron, Nathalie; Krauss, Ronald M.

2016-01-01

The effects of saturated fatty acids (SFAs) on cardiovascular disease (CVD) risk are modulated by the nutrients that replace them and their food matrices. Replacement of SFAs with polyunsaturated fatty acids has been associated with reduced CVD risk, although there is heterogeneity in both fatty acid categories. In contrast, replacement of SFAs with carbohydrates, particularly sugar, has been associated with no improvement or even a worsening of CVD risk, at least in part through effects on atherogenic dyslipidemia, a cluster of traits including small, dense low-density lipoprotein particles. The effects of dietary SFAs on insulin sensitivity, inflammation, vascular function, and thrombosis are less clear. There is growing evidence that SFAs in the context of dairy foods, particularly fermented dairy products, have neutral or inverse associations with CVD. Overall dietary patterns emphasizing vegetables, fish, nuts, and whole versus processed grains form the basis of heart-healthy eating and should supersede a focus on macronutrient composition. PMID:26185980

Saturated Fats Versus Polyunsaturated Fats Versus Carbohydrates for Cardiovascular Disease Prevention and Treatment.

PubMed

Siri-Tarino, Patty W; Chiu, Sally; Bergeron, Nathalie; Krauss, Ronald M

2015-01-01

The effects of saturated fatty acids (SFAs) on cardiovascular disease (CVD) risk are modulated by the nutrients that replace them and their food matrices. Replacement of SFAs with polyunsaturated fatty acids has been associated with reduced CVD risk, although there is heterogeneity in both fatty acid categories. In contrast, replacement of SFAs with carbohydrates, particularly sugar, has been associated with no improvement or even a worsening of CVD risk, at least in part through effects on atherogenic dyslipidemia, a cluster of traits including small, dense low-density lipoprotein particles. The effects of dietary SFAs on insulin sensitivity, inflammation, vascular function, and thrombosis are less clear. There is growing evidence that SFAs in the context of dairy foods, particularly fermented dairy products, have neutral or inverse associations with CVD. Overall dietary patterns emphasizing vegetables, fish, nuts, and whole versus processed grains form the basis of heart-healthy eating and should supersede a focus on macronutrient composition.

About one discrete model of splitting by the physical processes of a piezoconductive medium with gas hydrate inclusions

NASA Astrophysics Data System (ADS)

Poveshchenko, Yu A.; Podryga, V. O.; Rahimly, P. I.; Sharova, Yu S.

2018-01-01

The thermodynamically equilibrium model for splitting by the physical processes of a two-component three-phase filtration fluid dynamics with gas hydrate inclusions is considered in the paper, for which a family of two-layer completely conservative difference schemes of the support operators method with time weights profiled in space is constructed. On the irregular grids of the theory of the support-operators method applied to the specifics of the processes of transfer of saturations and internal energies of water and gas in a medium with gas hydrate inclusions, methods of directwind approximation of these processes are considered. These approximations preserve the continual properties of divergence-gradient operations in their difference form and are related to the velocity field providing saturations transfer and internal energies of fluids. Fluid dynamics with gas hydrate inclusions are also calculated on the basis of the proposed approach, in particular, in areas of severe pressure depression in the collector space.

effect of the parameters of AlN/GaN/AlGaN and AlN/GaN/InAlN heterostructures with a two-dimensional electron gas on their electrical properties and the characteristics of transistors on their basis

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

Tsatsulnikov, A. F., E-mail: andrew@beam.ioffe.ru; Lundin, V. W.; Zavarin, E. E.

The effect of the layer thickness and composition in AlGaN/AlN/GaN and InAlN/AlN/GaN transistor heterostructures with a two-dimensional electron gas on their electrical and the static parameters of test transistors fabricated from such heterostructures are experimentally and theoretically studied. It is shown that the use of an InAlN barrier layer instead of AlGaN results in a more than twofold increase in the carrier concentration in the channel, which leads to a corresponding increase in the saturation current. In situ dielectric-coating deposition on the InAlN/AlN/GaN heterostructure surface during growth process allows an increase in the maximum saturation current and breakdown voltages whilemore » retaining high transconductance.« less

Numerical modelling of the Madison Dynamo Experiment.

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Wright, J. C.; Forest, C. B.; O'Connell, R.; Truitt, J. L.

2000-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a newly developed 3-D pseudo-spectral simulation of the MHD equations; results of the simulations will be compared to the experimental results obtained from the experiment. The code, Dynamo, is in Fortran90 and allows for full evolution of the magnetic and velocity fields. The induction equation governing B and the Navier-Stokes equation governing V are solved. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James (M.L. Dudley and R.W. James, Time-dependant kinematic dynamos with stationary flows, Proc. R. Soc. Lond. A 425, p. 407 (1989)). Initial results on magnetic field saturation, generated by the simultaneous evolution of magnetic and velocity fields be presented using a variety of mechanical forcing terms.

TOSCA calculations and measurements for the SLAC SLC damping ring dipole magnet

NASA Astrophysics Data System (ADS)

Early, R. A.; Cobb, J. K.

1985-04-01

The SLAC damping ring dipole magnet was originally designed with removable nose pieces at the ends. Recently, a set of magnetic measurements was taken of the vertical component of induction along the center of the magnet for four different pole-end configurations and several current settings. The three dimensional computer code TOSCA, which is currently installed on the National Magnetic Fusion Energy Computer Center's Cray X-MP, was used to compute field values for the four configurations at current settings near saturation. Comparisons were made for magnetic induction as well as effective magnetic lengths for the different configurations.

Two-body contributions to the effective mass in nuclear effective interactions

NASA Astrophysics Data System (ADS)

Davesne, D.; Navarro, J.; Meyer, J.; Bennaceur, K.; Pastore, A.

2018-04-01

Starting from general expressions of well-chosen symmetric nuclear matter quantities derived for both zero- and finite-range effective theories, we derive some universal relations between them. We first show that, independently of the range, the two-body contribution is enough to describe correctly the saturation mechanism but gives an effective mass value around m*/m ≃0.4 when the other properties of the saturation point are set near their generally accepted values. Then, we show that a more elaborated interaction (for instance, an effective two-body density-dependent term on top of the pure two-body term) is needed to reach the accepted value m*/m ≃0.7 -0.8 .

Spectral properties of molecular iodine in absorption cells filled to specified saturation pressure.

PubMed

Hrabina, Jan; Šarbort, Martin; Acef, Ouali; Burck, Frédéric Du; Chiodo, Nicola; Holá, Miroslava; Číp, Ondřej; Lazar, Josef

2014-11-01

We present the results of measurement and evaluation of spectral properties of iodine absorption cells filled at certain saturation pressure. A set of cells made of borosilicate glass instead of common fused silica was tested for their spectral properties in greater detail with special care for the long-term development of the absorption media purity. The results were compared with standard fused silica cells and the high quality of iodine was verified. A measurement method based on an approach relying on measurement of linewidth of the hyperfine transitions is proposed as a novel technique for iodine cell absorption media purity evaluation. A potential application in laser metrology of length is also discussed.

Creating soil moisture maps based on radar satellite imagery

NASA Astrophysics Data System (ADS)

Hnatushenko, Volodymyr; Garkusha, Igor; Vasyliev, Volodymyr

2017-10-01

The presented work is related to a study of mapping soil moisture basing on radar data from Sentinel-1 and a test of adequacy of the models constructed on the basis of data obtained from alternative sources. Radar signals are reflected from the ground differently, depending on its properties. In radar images obtained, for example, in the C band of the electromagnetic spectrum, soils saturated with moisture usually appear in dark tones. Although, at first glance, the problem of constructing moisture maps basing on radar data seems intuitively clear, its implementation on the basis of the Sentinel-1 data on an industrial scale and in the public domain is not yet available. In the process of mapping, for verification of the results, measurements of soil moisture obtained from logs of the network of climate stations NOAA US Climate Reference Network (USCRN) were used. This network covers almost the entire territory of the United States. The passive microwave radiometers of Aqua and SMAP satellites data are used for comparing processing. In addition, other supplementary cartographic materials were used, such as maps of soil types and ready moisture maps. The paper presents a comparison of the effect of the use of certain methods of roughening the quality of radar data on the result of mapping moisture. Regression models were constructed showing dependence of backscatter coefficient values Sigma0 for calibrated radar data of different spatial resolution obtained at different times on soil moisture values. The obtained soil moisture maps of the territories of research, as well as the conceptual solutions about automation of operations of constructing such digital maps, are presented. The comparative assessment of the time required for processing a given set of radar scenes with the developed tools and with the ESA SNAP product was carried out.

On-orbit performance of the Landsat-7 ETM+ radiometric calibrators

USGS Publications Warehouse

Markham, Brian L; Barker, J. L.; Kaita, E.; Seiferth, J.; Morfitt, Ron

2003-01-01

The Landsat-7 Enhanced Thematic Mapper Plus (ETM+) incorporates two new devices to improve its absolute radiometric calibration: a Full Aperture Solar Calibrator (FASC) and a Partial Aperture Solar Calibrator (PASC). The FASC is a diffuser panel, typically deployed once per month. Initial FASC absolute calibration results were within 5% of the pre-launch calibrations. Over time, the responses of the ETM+ to the FASC have varied with the location viewed on the panel, suggesting a localized degradation or contamination of the panel. On the best part of the panel, the trends in response range from m 1.4% y m 1 (band 4) to +0.6% y m 1 (band 7), with band 5 showing the least change at m 0.4% y m 1 . Changes in the panel reflectance due to UV exposure are believed to be the origin of these trends. The PASC is a set of auxiliary optics that allows the ETM+ to image the Sun through reduced apertures. PASC data have normally been acquired on a daily basis. Unlike the FASC, the PASC has exhibited significant anomalies. During the first six months of operation, responses to the PASC increased up to 60%, sending bands 2, 3 and 8 into saturation (band 1 was saturated at launch). The short-wave infrared (SWIR) band individual detectors have shown variations up to - 20% in response to the PASC. The variation is different for each detector. After the first six months, the responses to the PASC have become more stable, with much of the variation related to the within-scan position of the solar image. Overall results to date for all calibrators and comparisons with vicarious calibrations indicate that most of the response variations have been due to the calibrators themselves and suggest that the instrument has been stable with changes in response of less than 0.5% y m 1 .

Digital Natives Come to Preschool: Implications for Early Childhood Practice

ERIC Educational Resources Information Center

Zevenbergen, Robyn

2007-01-01

This article explores the implications of young learners' dispositions towards the use of digital technologies in contemporary early childhood settings. It is proposed that young learners have grown up in very different social conditions from previous generations, mainly through the saturation of digital technologies, in particular computers. This…

"Thrash Yourself Thursday": The Production of the "Healthy" Child through a Fitness-Based PE Practice

ERIC Educational Resources Information Center

McDermott, Lisa

2012-01-01

Saturating the Canadian landscape are media and health industry discourses representing childhood physical "(in)activity" and "obesity" as being at "epidemic" proportion. Increasingly identified as a focus of concern within such representations is the school setting, simultaneously positioned both as a cause of…

A Feasibility Study on the Geophysical Response to Nanoparticles in the Subsurface

EPA Science Inventory

The research presented herein aims to determine if a spectral induced polarization (SIP) response exists due to nanoparticles in a saturated sand matrix. If a SIP response is realized in such an experimental setting, then it is feasible that SIP may be capable of delineating nano...

CONSTRUCTION, MONITORING, AND PERFORMANCE OF TWO SOIL LINERS

EPA Science Inventory

A prototype soil liner and a field-scale soil liner were constructed to test whether compacted soil barrier systems could be built to meet the standard set by the U.S. Environmental Protection Agency (EPA) for saturated hydraulic conductivity (< 1 x 10'7 cm/s). In situ ponded inf...

[Accuracy of a pulse oximeter during hypoxia].

PubMed

Tachibana, C; Fukada, T; Hasegawa, R; Satoh, K; Furuya, Y; Ohe, Y

1996-04-01

The accuracy of the pulse oximeter was examined in hypoxic patients. We studied 11 cyanotic congenital heart disease patients during surgery, and compared the arterial oxygen saturation determined by both the simultaneous blood gas analysis (CIBA-CORNING 288 BLOOD GAS SYSTEM, SaO2) and by the pulse oximeter (DATEX SATELITE, with finger probe, SpO2). Ninty sets of data on SpO2 and SaO2 were obtained. The bias (SpO2-SaO2) was 1.7 +/- 6.9 (mean +/- SD) %. In cyanotic congenital heart disease patients, SpO2 values were significantly higher than SaO2. Although the reason is unknown, in constantly hypoxic patients, SpO2 values are possibly over-estimated. In particular, pulse oximetry at low levels of saturation (SaO2 below 80%) was not as accurate as at a higher saturation level (SaO2 over 80%). There was a positive correlation between SpO2 and SaO2 (linear regression analysis yields the equation y = 0.68x + 26.0, r = 0.93). In conclusion, the pulse oximeter is useful to monitor oxygen saturation in constantly hypoxic patients, but the values thus obtained should be compared with the values measured directly when hypoxemia is severe.

CNT-based saturable absorbers with scalable modulation depth for Thulium-doped fiber lasers operating at 1.9 μm

PubMed Central

Sobon, Grzegorz; Duzynska, Anna; Świniarski, Michał; Judek, Jarosław; Sotor, Jarosław; Zdrojek, Mariusz

2017-01-01

In this work, we demonstrate a comprehensive study on the nonlinear parameters of carbon nanotube (CNT) saturable absorbers (SA) as a function of the nanotube film thickness. We have fabricated a set of four saturable absorbers with different CNT thickness, ranging from 50 to 200 nm. The CNTs were fabricated via a vacuum filtration technique and deposited on fiber connector end facets. Each SA was characterized in terms of nonlinear transmittance (i.e. optical modulation depth) and tested in a Thulium-doped fiber laser. We show, that increasing the thickness of the CNT layer significantly increases the modulation depth (up to 17.3% with 200 nm thick layer), which strongly influences the central wavelength of the laser, but moderately affects the pulse duration. It means, that choosing the SA with defined CNT thickness might be an efficient method for wavelength-tuning of the laser, without degrading the pulse duration. In our setup, the best performance in terms of bandwidth and pulse duration (8.5 nm and 501 fs, respectively) were obtained with 100 nm thick CNT layer. This is also, to our knowledge, the first demonstration of a fully polarization-maintaining mode-locked Tm-doped laser based on CNT saturable absorber. PMID:28368014

Transition to Turbulent Dynamo Saturation

NASA Astrophysics Data System (ADS)

Seshasayanan, Kannabiran; Gallet, Basile; Alexakis, Alexandros

2017-11-01

While the saturated magnetic energy is independent of viscosity in dynamo experiments, it remains viscosity dependent in state-of-the-art 3D direct numerical simulations (DNS). Extrapolating such viscous scaling laws to realistic parameter values leads to an underestimation of the magnetic energy by several orders of magnitude. The origin of this discrepancy is that fully 3D DNS cannot reach low enough values of the magnetic Prandtl number Pm. To bypass this limitation and investigate dynamo saturation at very low Pm, we focus on the vicinity of the dynamo threshold in a rapidly rotating flow: the velocity field then depends on two spatial coordinates only, while the magnetic field consists of a single Fourier mode in the third direction. We perform numerical simulations of the resulting set of reduced equations for Pm down to 2 ×10-5. This parameter regime is currently out of reach to fully 3D DNS. We show that the magnetic energy transitions from a high-Pm viscous scaling regime to a low-Pm turbulent scaling regime, the latter being independent of viscosity. The transition to the turbulent saturation regime occurs at a low value of the magnetic Prandtl number, Pm ≃10-3 , which explains why it has been overlooked by numerical studies so far.

An interpretation of core and wireline logs for the Petrophysical evaluation of Upper Shallow Marine sandstone reservoirs of the Bredasdorp Basin, offshore South Africa

NASA Astrophysics Data System (ADS)

Magoba, Moses; Opuwari, Mimonitu

2017-04-01

This paper embodies a study carried out to assess the Petrophysical evaluation of upper shallow marine sandstone reservoir of 10 selected wells in the Bredasdorp basin, offshore, South Africa. The studied wells were selected randomly across the upper shallow marine formation with the purpose of conducting a regional study to assess the difference in reservoir properties across the formation. The data sets used in this study were geophysical wireline logs, Conventional core analysis and geological well completion report. The physical rock properties, for example, lithology, fluid type, and hydrocarbon bearing zone were qualitatively characterized while different parameters such as volume of clay, porosity, permeability, water saturation ,hydrocarbon saturation, storage and flow capacity were quantitatively estimated. The quantitative results were calibrated with the core data. The upper shallow marine reservoirs were penetrated at different depth ranging from shallow depth of about 2442m to 3715m. The average volume of clay, average effective porosity, average water saturation, hydrocarbon saturation and permeability range from 8.6%- 43%, 9%- 16%, 12%- 68% , 32%- 87.8% and 0.093mD -151.8mD respectively. The estimated rock properties indicate a good reservoir quality. Storage and flow capacity results presented a fair to good distribution of hydrocarbon flow.

Put on that colour, it fits your emotion: Colour appropriateness as a function of expressed emotion.

PubMed

Dael, Nele; Perseguers, Marie-Noëlle; Marchand, Cynthia; Antonietti, Jean-Philippe; Mohr, Christine

2016-01-01

People associate affective meaning with colour, and this may influence decisions about colours. Hue is traditionally considered the most salient descriptor of colour and colour-affect associations, although colour brightness and saturation seem to have particularly strong affective connotations. To test whether colour choices can be driven by emotion, we investigated whether and how colour hue, brightness, and saturation are systematically associated with bodily expressions of positive (joy) and negative (fear) emotions. Twenty-five non-colour-blind participants viewed videos of these expressions and selected for each video the most appropriate colour using colour sliders providing values for hue, brightness, and saturation. The overall colour choices were congruent with the expressed emotion--that is, participants selected brighter and more saturated colours for joy expressions than for fear expressions. Also, colours along the red-yellow spectrum were deemed more appropriate for joy expressions and cyan-bluish hues for fear expressions. The current study adds further support to the role of emotion in colour choices by (a) showing that emotional information is spontaneously used in an unconstrained choice setting, (b) extending to ecologically valid stimuli occurring in everyday encounters (dressed bodies), and (c) suggesting that all colour parameters are likely to be important when processing affective nonverbal person information, though not independently from each other.

A high performance biometric signal and image processing method to reveal blood perfusion towards 3D oxygen saturation mapping

NASA Astrophysics Data System (ADS)

Imms, Ryan; Hu, Sijung; Azorin-Peris, Vicente; Trico, Michaël.; Summers, Ron

2014-03-01

Non-contact imaging photoplethysmography (PPG) is a recent development in the field of physiological data acquisition, currently undergoing a large amount of research to characterize and define the range of its capabilities. Contact-based PPG techniques have been broadly used in clinical scenarios for a number of years to obtain direct information about the degree of oxygen saturation for patients. With the advent of imaging techniques, there is strong potential to enable access to additional information such as multi-dimensional blood perfusion and saturation mapping. The further development of effective opto-physiological monitoring techniques is dependent upon novel modelling techniques coupled with improved sensor design and effective signal processing methodologies. The biometric signal and imaging processing platform (bSIPP) provides a comprehensive set of features for extraction and analysis of recorded iPPG data, enabling direct comparison with other biomedical diagnostic tools such as ECG and EEG. Additionally, utilizing information about the nature of tissue structure has enabled the generation of an engineering model describing the behaviour of light during its travel through the biological tissue. This enables the estimation of the relative oxygen saturation and blood perfusion in different layers of the tissue to be calculated, which has the potential to be a useful diagnostic tool.

Adaptive projection intensity adjustment for avoiding saturation in three-dimensional shape measurement

NASA Astrophysics Data System (ADS)

Chen, Chao; Gao, Nan; Wang, Xiangjun; Zhang, Zonghua

2018-03-01

Phase-based fringe projection methods have been commonly used for three-dimensional (3D) measurements. However, image saturation results in incorrect intensities in captured fringe pattern images, leading to phase and measurement errors. Existing solutions are complex. This paper proposes an adaptive projection intensity adjustment method to avoid image saturation and maintain good fringe modulation in measuring objects with a high range of surface reflectivities. The adapted fringe patterns are created using only one prior step of fringe-pattern projection and image capture. First, a set of phase-shifted fringe patterns with maximum projection intensity value of 255 and a uniform gray level pattern are projected onto the surface of an object. The patterns are reflected from and deformed by the object surface and captured by a digital camera. The best projection intensities corresponding to each saturated-pixel clusters are determined by fitting a polynomial function to transform captured intensities to projected intensities. Subsequently, the adapted fringe patterns are constructed using the best projection intensities at projector pixel coordinate. Finally, the adapted fringe patterns are projected for phase recovery and 3D shape calculation. The experimental results demonstrate that the proposed method achieves high measurement accuracy even for objects with a high range of surface reflectivities.

Transition to Turbulent Dynamo Saturation.

PubMed

Seshasayanan, Kannabiran; Gallet, Basile; Alexakis, Alexandros

2017-11-17

While the saturated magnetic energy is independent of viscosity in dynamo experiments, it remains viscosity dependent in state-of-the-art 3D direct numerical simulations (DNS). Extrapolating such viscous scaling laws to realistic parameter values leads to an underestimation of the magnetic energy by several orders of magnitude. The origin of this discrepancy is that fully 3D DNS cannot reach low enough values of the magnetic Prandtl number Pm. To bypass this limitation and investigate dynamo saturation at very low Pm, we focus on the vicinity of the dynamo threshold in a rapidly rotating flow: the velocity field then depends on two spatial coordinates only, while the magnetic field consists of a single Fourier mode in the third direction. We perform numerical simulations of the resulting set of reduced equations for Pm down to 2×10^{-5}. This parameter regime is currently out of reach to fully 3D DNS. We show that the magnetic energy transitions from a high-Pm viscous scaling regime to a low-Pm turbulent scaling regime, the latter being independent of viscosity. The transition to the turbulent saturation regime occurs at a low value of the magnetic Prandtl number, Pm≃10^{-3}, which explains why it has been overlooked by numerical studies so far.

Gas breakthrough and emission through unsaturated compacted clay in landfill final cover

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

Ng, C.W.W.; Chen, Z.K.; Coo, J.L.

Highlights: • Explore feasibility of unsaturated clay as a gas barrier in landfill cover. • Gas breakthrough pressure increases with clay thickness and degree of saturation. • Gas emission rate decreases with clay thickness and degree of saturation. • A 0.6 m-thick clay layer may be sufficient to meet gas emission rate limit. - Abstract: Determination of gas transport parameters in compacted clay plays a vital role for evaluating the effectiveness of soil barriers. The gas breakthrough pressure has been widely studied for saturated swelling clay buffer commonly used in high-level radioactive waste disposal facility where the generated gas pressuremore » is very high (in the order of MPa). However, compacted clay in landfill cover is usually unsaturated and the generated landfill gas pressure is normally low (typically less than 10 kPa). Furthermore, effects of clay thickness and degree of saturation on gas breakthrough and emission rate in the context of unsaturated landfill cover has not been quantitatively investigated in previous studies. The feasibility of using unsaturated compacted clay as gas barrier in landfill covers is thus worthwhile to be explored over a wide range of landfill gas pressures under various degrees of saturation and clay thicknesses. In this study, to evaluate the effectiveness of unsaturated compacted clay to minimize gas emission, one-dimensional soil column tests were carried out on unsaturated compacted clay to determine gas breakthrough pressures at ultimate limit state (high pressure range) and gas emission rates at serviceability limit state (low pressure range). Various degrees of saturation and thicknesses of unsaturated clay sample were considered. Moreover, numerical simulations were carried out using a coupled gas–water flow finite element program (CODE-BRIGHT) to better understand the experimental results by extending the clay thickness and varying the degree of saturation to a broader range that is typical at different climate conditions. The results of experimental study and numerical simulation reveal that as the degree of saturation and thickness of clay increase, the gas breakthrough pressure increases but the gas emission rate decreases significantly. Under a gas pressure of 10 kPa (the upper bound limit of typical landfill gas pressure), a 0.6 m or thicker compacted clay is able to prevent gas breakthrough at degree of saturation of 60% or above (in humid regions). Furthermore, to meet the limit of gas emission rate set by the Australian guideline, a 0.6 m-thick clay layer may be sufficient even at low degree of saturation (i.e., 10% like in arid regions)« less

Surface adsorption behaviour of milk whey protein and pectin mixtures under conditions of air-water interface saturation.

PubMed

Perez, Adrián A; Sánchez, Cecilio Carrera; Patino, Juan M Rodríguez; Rubiolo, Amelia C; Santiago, Liliana G

2011-07-01

Milk whey proteins (MWP) and pectins (Ps) are biopolymer ingredients commonly used in the manufacture of colloidal food products. Therefore, knowledge of the interfacial characteristics of these biopolymers and their mixtures is very important for the design of food dispersion formulations (foams and/or emulsions). In this paper, we examine the adsorption and surface dilatational behaviour of MWP/Ps systems under conditions in which biopolymers can saturate the air-water interface on their own. Experiments were performed at constant temperature (20 °C), pH 7 and ionic strength 0.05 M. Two MWP samples, β-lactoglobulin (β-LG) and whey protein concentrate (WPC), and two Ps samples, low-methoxyl pectin (LMP) and high-methoxyl pectin (HMP) were evaluated. The contribution of biopolymers (MWP and Ps) to the interfacial properties of mixed systems was evaluated on the basis of their individual surface molecular characteristics. Biopolymer bulk concentration capable of saturating the air-water interface was estimated from surface pressure isotherms. Under conditions of interfacial saturation, dynamic adsorption behaviour (surface pressure and dilatational rheological characteristics) of MWP/Ps systems was discussed from a kinetic point of view, in terms of molecular diffusion, penetration and configurational rearrangement at the air-water interface. The main adsorption mechanism in MWP/LMP mixtures might be the MWP interfacial segregation due to the thermodynamic incompatibility between MWP and LMP (synergistic mechanism); while the interfacial adsorption in MWP/HMP mixtures could be characterized by a competitive mechanism between MWP and HMP at the air-water interface (antagonistic mechanism). The magnitude of these phenomena could be closely related to differences in molecular composition and/or aggregation state of MWP (β-LG and WPC). Copyright © 2011 Elsevier B.V. All rights reserved.

Ultrasonic laboratory measurements of the seismic velocity changes due to CO2 injection

NASA Astrophysics Data System (ADS)

Park, K. G.; Choi, H.; Park, Y. C.; Hwang, S.

2009-04-01

Monitoring the behavior and movement of carbon dioxide (CO2) in the subsurface is a quite important in sequestration of CO2 in geological formation because such information provides a basis for demonstrating the safety of CO2 sequestration. Recent several applications in many commercial and pilot scale projects and researches show that 4D surface or borehole seismic methods are among the most promising techniques for this purpose. However, such information interpreted from the seismic velocity changes can be quite subjective and qualitative without petrophysical characterization for the effect of CO2 saturation on the seismic changes since seismic wave velocity depends on various factors and parameters like mineralogical composition, hydrogeological factors, in-situ conditions. In this respect, we have developed an ultrasonic laboratory measurement system and have carried out measurements for a porous sandstone sample to characterize the effects of CO2 injection to seismic velocity and amplitude. Measurements are done by ultrasonic piezoelectric transducer mounted on both ends of cylindrical core sample under various pressure, temperature, and saturation conditions. According to our fundamental experiments, injected CO2 introduces the decrease of seismic velocity and amplitude. We identified that the velocity decreases about 6% or more until fully saturated by CO2, but the attenuation of seismic amplitude is more drastically than the velocity decrease. We also identified that Vs/Vp or elastic modulus is more sensitive to CO2 saturation. We note that this means seismic amplitude and elastic modulus change can be an alternative target anomaly of seismic techniques in CO2 sequestration monitoring. Thus, we expect that we can estimate more quantitative petrophysical relationships between the changes of seismic attributes and CO2 concentration, which can provide basic relation for the quantitative assessment of CO2 sequestration by further researches.

Hydration of Atmospheric Molecular Clusters: Systematic Configurational Sampling.

PubMed

Kildgaard, Jens; Mikkelsen, Kurt V; Bilde, Merete; Elm, Jonas

2018-05-09

We present a new systematic configurational sampling algorithm for investigating the potential energy surface of hydrated atmospheric molecular clusters. The algo- rithm is based on creating a Fibonacci sphere around each atom in the cluster and adding water molecules to each point in 9 different orientations. To allow the sam- pling of water molecules to existing hydrogen bonds, the cluster is displaced along the hydrogen bond and a water molecule is placed in between in three different ori- entations. Generated redundant structures are eliminated based on minimizing the root mean square distance (RMSD) of different conformers. Initially, the clusters are sampled using the semiempirical PM6 method and subsequently using density func- tional theory (M06-2X and ωB97X-D) with the 6-31++G(d,p) basis set. Applying the developed algorithm we study the hydration of sulfuric acid with up to 15 water molecules. We find that the additions of the first four water molecules "saturate" the sulfuric acid molecule and are more thermodynamically favourable than the addition of water molecule 5-15. Using the large generated set of conformers, we assess the performance of approximate methods (ωB97X-D, M06-2X, PW91 and PW6B95-D3) in calculating the binding energies and assigning the global minimum conformation compared to high level CCSD(T)-F12a/VDZ-F12 reference calculations. The tested DFT functionals systematically overestimates the binding energies compared to cou- pled cluster calculations, and we find that this deficiency can be corrected by a simple scaling factor.

On The Dynamics And Kinematics Of Two Fluid Phase Flow In Porous Media

DTIC Science & Technology

2015-06-16

fluid-fluid interfacial area density in a two-fluid-system. This dynamic equation set is unique to this work, and the importance of the modeled...saturation data intended to denote an equilibrium state is likely a sampling from a dynamic system undergoing changes of interfacial curvatures that are not... interfacial area density in a two-fluid-system. This dynamic equation set is unique to this work, and the importance of the modeled physics is shown

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.

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.

Cumulative effects of cascade hydropower stations on total dissolved gas supersaturation.

PubMed

Ma, Qian; Li, Ran; Feng, Jingjie; Lu, Jingying; Zhou, Qin

2018-05-01

Elevated levels of total dissolved gas (TDG) may occur downstream of dams during the spill process. These high levels would increase the incidence of gas bubble disease in fish and cause severe environmental impacts. With increasing numbers of cascade hydropower stations being built or planned, the cumulative effects of TDG supersaturation are becoming increasingly prominent. The TDG saturation distribution in the downstream reaches of the Jinsha River was studied to investigate the cumulative effects of TDG supersaturation resulting from the cascade hydropower stations. A comparison of the effects of the joint operation and the single operation of two hydropower stations (XLD and XJB) was performed to analyze the risk degree to fish posed by TDG supersaturation. The results showed that water with supersaturated TDG generated at the upstream cascade can be transported to the downstream power station, leading to cumulative TDG supersaturation effects. Compared with the single operation of XJB, the joint operation of both stations produced a much higher TDG saturation downstream of XJB, especially during the non-flood discharge period. Moreover, the duration of high TDG saturation and the lengths of the lethal and sub-lethal areas were much higher in the joint operation scenario, posing a greater threat to fish and severely damaging the environment. This work provides a scientific basis for strategies to reduce TDG supersaturation to the permissible level and minimize the potential risk of supersaturated TDG.

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...

Critical behavior of dilute NaCl in H2O

USGS Publications Warehouse

Pitzer, Kenneth S.; Bischoff, J.L.; Rosenbauer, R.J.

1987-01-01

The compositions of the saturated vapor and liquid phases are measured for the system NaCl-H2O at 380??C, which is close to the critical point of pure water. The shape of the phase equilibrium curve is classical, which confirms a conclusion reached earlier on the basis of less accurate data. This implies that the long-range forces introduced by the NaCl suppress the non-classical effects present in pure H2O. An empirical equation of a classical type fits these data. ?? 1987.

Total dissolved gas and water temperature in the lower Columbia River, Oregon and Washington, water year 2010: Quality-assurance data and comparison to water-quality standards

USGS Publications Warehouse

Tanner, Dwight Q.; Bragg, Heather M.; Johnston, Matthew W.

2011-01-01

For the eight monitoring stations in water year 2010, a total of 99.7 percent of the TDG data were received in real time and were within 1-percent saturation of the expected value on the basis of calibration data, replicate quality-control measurements in the river, and comparison to ambient river conditions at adjacent stations. Data received from the individual stations ranged from 98.4 to 100.0 percent complete.

Structural, Kinetic And Magnetic Properties Of Mechanically Alloyed Fe-Zr Powders

NASA Astrophysics Data System (ADS)

Mishra, Debabrata; Perumal, A.; Srinivasan, A.

2008-04-01

We report the study of amorphous/non-equilibrium solid solution Fe100-xZrx (x = 20 to 35) alloys by mechanical alloying process. It is observed that with increasing Zr substitution, (a) the activation energy increases, (b) the saturation magnetization and coercivity show oscillating behavior. Low temperature magnetic measurements show the presence of spin-glass like phase transition even at H = 10 kOe. The oscillating behavior of magnetic parameters is explained on the basis of variations in the average internal stress calculated using magnetic data.

Total dissolved gas and water temperature in the lower Columbia River, Oregon and Washington, water year 2009: Quality-assurance data and comparison to water-quality standards

USGS Publications Warehouse

Tanner, Dwight Q.; Bragg, Heather M.; and Johnston, Matthew W.

2010-01-01

For the eight monitoring stations in water year 2009, a total of 99.2 percent of the TDG data were received in real time by the USGS satellite downlink and were within 1-percent saturation of the expected value on the basis of calibration data, replicate quality-control measurements in the river, and comparison to ambient river conditions at adjacent sites. Data received from the individual stations ranged from 97.0 to 100.0 percent complete.

Total dissolved gas and water temperature in the lower Columbia River, Oregon and Washington, 2007: Quality-assurance data and comparison to water-quality standards

USGS Publications Warehouse

Tanner, Dwight Q.; Bragg, Heather M.; Johnston, Matthew W.

2007-01-01

For the eight monitoring sites in water year 2007, an average of 99.5% of the total-dissolved-gas data were received in real time by the USGS satellite downlink and were within 1% saturation of the expected value on the basis of calibration data, replicate quality-control measurements in the river, and comparison to ambient river conditions at adjacent sites. Data received from the sites ranged from 97.9% to 100.0% complete.

Total dissolved gas and water temperature in the lower Columbia River, Oregon and Washington, 2008: Quality-assurance data and comparison to water-quality standards

USGS Publications Warehouse

Tanner, Dwight Q.; Bragg, Heather M.; Johnston, Matthew W.

2008-01-01

For the eight monitoring stations in water year 2008, an average of 99.6 percent of the TDG data were received in real time by the USGS satellite downlink and were within 1-percent saturation of the expected value on the basis of calibration data, replicate quality-control measurements in the river, and comparison to ambient river conditions at adjacent stations. Data received from the individual stations ranged from 98.8 to 100.0 percent complete.

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.

Providing the physical basis of SCS curve number method and its proportionality relationship from Richards' equation

NASA Astrophysics Data System (ADS)

Hooshyar, M.; Wang, D.

2016-12-01

The empirical proportionality relationship, which indicates that the ratio of cumulative surface runoff and infiltration to their corresponding potentials are equal, is the basis of the extensively used Soil Conservation Service Curve Number (SCS-CN) method. The objective of this paper is to provide the physical basis of the SCS-CN method and its proportionality hypothesis from the infiltration excess runoff generation perspective. To achieve this purpose, an analytical solution of Richards' equation is derived for ponded infiltration in shallow water table environment under the following boundary conditions: 1) the soil is saturated at the land surface; and 2) there is a no-flux boundary which moves downward. The solution is established based on the assumptions of negligible gravitational effect, constant soil water diffusivity, and hydrostatic soil moisture profile between the no-flux boundary and water table. Based on the derived analytical solution, the proportionality hypothesis is a reasonable approximation for rainfall partitioning at the early stage of ponded infiltration in areas with a shallow water table for coarse textured soils.

An analytical solution of Richards' equation providing the physical basis of SCS curve number method and its proportionality relationship

NASA Astrophysics Data System (ADS)

Hooshyar, Milad; Wang, Dingbao

2016-08-01

The empirical proportionality relationship, which indicates that the ratio of cumulative surface runoff and infiltration to their corresponding potentials are equal, is the basis of the extensively used Soil Conservation Service Curve Number (SCS-CN) method. The objective of this paper is to provide the physical basis of the SCS-CN method and its proportionality hypothesis from the infiltration excess runoff generation perspective. To achieve this purpose, an analytical solution of Richards' equation is derived for ponded infiltration in shallow water table environment under the following boundary conditions: (1) the soil is saturated at the land surface; and (2) there is a no-flux boundary which moves downward. The solution is established based on the assumptions of negligible gravitational effect, constant soil water diffusivity, and hydrostatic soil moisture profile between the no-flux boundary and water table. Based on the derived analytical solution, the proportionality hypothesis is a reasonable approximation for rainfall partitioning at the early stage of ponded infiltration in areas with a shallow water table for coarse textured soils.

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.

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

Numerical solution of the exact cavity equations of motion for an unstable optical resonator.

PubMed

Bowers, M S; Moody, S E

1990-09-20

We solve numerically, we believe for the first time, the exact cavity equations of motion for a realistic unstable resonator with a simple gain saturation model. The cavity equations of motion, first formulated by Siegman ["Exact Cavity Equations for Lasers with Large Output Coupling," Appl. Phys. Lett. 36, 412-414 (1980)], and which we term the dynamic coupled modes (DCM) method of solution, solve for the full 3-D time dependent electric field inside the optical cavity by expanding the field in terms of the actual diffractive transverse eigenmodes of the bare (gain free) cavity with time varying coefficients. The spatially varying gain serves to couple the bare cavity transverse modes and to scatter power from mode to mode. We show that the DCM method numerically converges with respect to the number of eigenmodes in the basis set. The intracavity intensity in the numerical example shown reaches a steady state, and this steady state distribution is compared with that computed from the traditional Fox and Li approach using a fast Fourier transform propagation algorithm. The output wavefronts from both methods are quite similar, and the computed output powers agree to within 10%. The usefulness and advantages of using this method for predicting the output of a laser, especially pulsed lasers used for coherent detection, are discussed.

Maceral and palynomorph facies from two tertiary peat-forming environments in the Powder River Basin, U.S.A.

USGS Publications Warehouse

Moore, T.A.; Stanton, R.W.; Pocknall, D.T.; Glores, R.M.

1990-01-01

The differences between the depositional settings of the Smith and Anderson subbituminous coal beds (Paleocene, central Powder River Basin, U.S.A.) are interpreted on the basis of their petrographic composition and palynologic assemblages. The Smith coal bed is relatively thin ( 50 m) sandstone bodies of an abandoned meander-belt complex, the coal bed is generally thicker (> 7 m) and more widespread (> 15 km) in extent than the Smith coal bed. The sands provided a relatively stable, poorly compactable platform that was favorable to the growth of large, arborescent vegetation, such as the dominant ancestral Glyptostrobus, as well as ancestral Nyssa, Carya, and Betulaceae in a well-drained but moist swamp environment. The stability of the peat-forming environment resulted in a raised peat deposit of relatively uniform paleoflora and peat composition. In the thicker areas of the Anderson coal bed, the upward increase in carbonized plant components indicates a progressively drier or better-drained swamp environment. Intervals within the coal bed that overlie or are lateral to crevasse-splay deposits contain a high concentration of pollen attributable to Pterocarya and an absence of carbonized plant remains, an indication that ancestral Pterocarya preferred a water-saturated environment close to the edge of the swamp where detrial influx occurred. ?? 1990.

Magnetic and magnetostrictive properties of Cu substituted Co-ferrites

NASA Astrophysics Data System (ADS)

Chandra Sekhar, B.; Rao, G. S. N.; Caltun, O. F.; Dhana Lakshmi, B.; Parvatheeswara Rao, B.; Subba Rao, P. S. V.

2016-01-01

Copper substituted cobalt ferrite, Co1-xCuxFe2O4 (x=0.00-0.25), nanoparticles were synthesized by sol-gel autocombustion method. X-ray diffraction analysis on the samples was done to confirm the cubic spinel structures and Scherrer equation was used to estimate the mean crystallite size as 40 nm. Using the obtained nanoparticles, fabrication of the sintered pellets was done by standard ceramic technique. Magnetic and magnetostrictive measurements on the samples were made by strain gauge and vibrating sample magnetometer techniques, respectively. Maximum magnetostriction and strain derivative values were deduced from the field dependent magnetostriction curves while the magnetic parameters such as saturation magnetization (51.7-61.9 emu/g) and coercivity (1045-1629 Oe) on the samples were estimated from the obtained magnetic hysteresis loops. Curie temperature values (457-315 °C) were measured by a built in laboratory set-up. Copper substituted cobalt ferrites have shown improved strain derivative values as compared to the pure cobalt ferrite and thus making them suitable for stress sensing applications. The results have been explained on the basis of cationic distributions, strength of exchange interactions and net decreased anisotropic contributions due to the increased presence of Co2+ ions in B-sites as a result of Cu substitutions.

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).

Analytical model for screening potential CO2 repositories

USGS Publications Warehouse

Okwen, R.T.; Stewart, M.T.; Cunningham, J.A.

2011-01-01

Assessing potential repositories for geologic sequestration of carbon dioxide using numerical models can be complicated, costly, and time-consuming, especially when faced with the challenge of selecting a repository from a multitude of potential repositories. This paper presents a set of simple analytical equations (model), based on the work of previous researchers, that could be used to evaluate the suitability of candidate repositories for subsurface sequestration of carbon dioxide. We considered the injection of carbon dioxide at a constant rate into a confined saline aquifer via a fully perforated vertical injection well. The validity of the analytical model was assessed via comparison with the TOUGH2 numerical model. The metrics used in comparing the two models include (1) spatial variations in formation pressure and (2) vertically integrated brine saturation profile. The analytical model and TOUGH2 show excellent agreement in their results when similar input conditions and assumptions are applied in both. The analytical model neglects capillary pressure and the pressure dependence of fluid properties. However, simulations in TOUGH2 indicate that little error is introduced by these simplifications. Sensitivity studies indicate that the agreement between the analytical model and TOUGH2 depends strongly on (1) the residual brine saturation, (2) the difference in density between carbon dioxide and resident brine (buoyancy), and (3) the relationship between relative permeability and brine saturation. The results achieved suggest that the analytical model is valid when the relationship between relative permeability and brine saturation is linear or quasi-linear and when the irreducible saturation of brine is zero or very small. ?? 2011 Springer Science+Business Media B.V.

Artifactual degradation of secondary amine-containing drugs during accelerated stability testing when saturated sodium nitrite solutions are used for humidity control.

PubMed

Sluggett, Gregory W; Zelesky, Todd; Hetrick, Evan M; Babayan, Yelizaveta; Baertschi, Steven W

2018-02-05

Accelerated stability studies of pharmaceutical products are commonly conducted at various combinations of temperature and relative humidity (RH). The RH of the sample environment can be controlled to set points using humidity-controlled stability chambers or via storage of the sample in a closed container in the presence of a saturated aqueous salt solution. Herein we report an unexpected N-nitrosation reaction that occurs upon storage of carvedilol- or propranolol-excipient blends in a stability chamber in the presence of saturated sodium nitrite (NaNO 2 ) solution to control relative humidity (∼60% RH). In both cases, the major products were identified as the corresponding N-nitroso derivatives of the secondary amine drugs based on mass spectrometry, UV-vis and retention time. These degradation products were not observed upon storage of the samples at the same temperature and humidity but in the presence of saturated potassium iodide (KI) solution (∼60% RH) for humidity control. The levels of the N-nitrosamine derivatives varied with the pH of various NaNO 2 batches. The presence of volatile NOx species in the headspace of a container containing saturated NaNO 2 solution was confirmed via the Griess assay. The process for formation of the N-nitrosamine derivatives is proposed to involve volatilization of nitric oxide (NO) from aqueous nitrite solution into the headspace of the container followed by diffusion into the solid drug-excipient blend and subsequent reaction of NOx with the secondary amine. Copyright © 2017 Elsevier B.V. All rights reserved.

Modeling GPR data to interpret porosity and DNAPL saturations for calibration of a 3-D multiphase flow simulation

USGS Publications Warehouse

Sneddon, Kristen W.; Powers, Michael H.; Johnson, Raymond H.; Poeter, Eileen P.

2002-01-01

Dense nonaqueous phase liquids (DNAPLs) are a pervasive and persistent category of groundwater contamination. In an effort to better understand their unique subsurface behavior, a controlled and carefully monitored injection of PCE (perchloroethylene), a typical DNAPL, was performed in conjunction with the University of Waterloo at Canadian Forces Base Borden in 1991. Of the various geophysical methods used to monitor the migration of injected PCE, the U.S. Geological Survey collected 500-MHz ground penetrating radar (GPR) data. These data are used in determining calibration parameters for a multiphase flow simulation. GPR data were acquired over time on a fixed two-dimensional surficial grid as the DNAPL was injected into the subsurface. Emphasis is on the method of determining DNAPL saturation values from this time-lapse GPR data set. Interactive full-waveform GPR modeling of regularized field traces resolves relative dielectric permittivity versus depth profiles for pre-injection and later-time data. Modeled values are end members in recursive calculations of the Bruggeman-Hanai-Sen (BHS) mixing formula, yielding interpreted pre-injection porosity and post-injection DNAPL saturation values. The resulting interpreted physical properties of porosity and DNAPL saturation of the Borden test cell, defined on a grid spacing of 50 cm with 1-cm depth resolution, are used as observations for calibration of a 3-D multiphase flow simulation. Calculated values of DNAPL saturation in the subsurface at 14 and 22 hours after the start of injection, from both the GPR and the multiphase flow modeling, are interpolated volumetrically and presented for visual comparison.

Comparison of two-dimensional and three-dimensional simulations of dense nonaqueous phase liquids (DNAPLs): Migration and entrapment in a nonuniform permeability field

NASA Astrophysics Data System (ADS)

Christ, John A.; Lemke, Lawrence D.; Abriola, Linda M.

2005-01-01

The influence of reduced dimensionality (two-dimensional (2-D) versus 3-D) on predictions of dense nonaqueous phase liquid (DNAPL) infiltration and entrapment in statistically homogeneous, nonuniform permeability fields was investigated using the University of Texas Chemical Compositional Simulator (UTCHEM), a 3-D numerical multiphase simulator. Hysteretic capillary pressure-saturation and relative permeability relationships implemented in UTCHEM were benchmarked against those of another lab-tested simulator, the Michigan-Vertical and Lateral Organic Redistribution (M-VALOR). Simulation of a tetrachloroethene spill in 16 field-scale aquifer realizations generated DNAPL saturation distributions with approximately equivalent distribution metrics in two and three dimensions, with 2-D simulations generally resulting in slightly higher maximum saturations and increased vertical spreading. Variability in 2-D and 3-D distribution metrics across the set of realizations was shown to be correlated at a significance level of 95-99%. Neither spill volume nor release rate appeared to affect these conclusions. Variability in the permeability field did affect spreading metrics by increasing the horizontal spreading in 3-D more than in 2-D in more heterogeneous media simulations. The assumption of isotropic horizontal spatial statistics resulted, on average, in symmetric 3-D saturation distribution metrics in the horizontal directions. The practical implication of this study is that for statistically homogeneous, nonuniform aquifers, 2-D simulations of saturation distributions are good approximations to those obtained in 3-D. However, additional work will be needed to explore the influence of dimensionality on simulated DNAPL dissolution.

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.

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.

Parental Voucher Enrollment Decisions: Choice within Choice in New Orleans

ERIC Educational Resources Information Center

Beabout, Brian R.; Cambre, Belinda M.

2013-01-01

Set in the context of a choice-saturated public school system, this study examines the school choice process of low-income parents who participated in Louisiana's 2008 voucher program. Based on semistructured interviews with 16 parents at 1 Catholic school, we report that spirituality, small class and school size, character/values, familiarity,…

Nutrition Marketing on Food Labels

ERIC Educational Resources Information Center

Colby, Sarah E.; Johnson, LuAnn; Scheett, Angela; Hoverson, Bonita

2010-01-01

Objective: This research sought to determine how often nutrition marketing is used on labels of foods that are high in saturated fat, sodium, and/or sugar. Design and Setting: All items packaged with food labels (N = 56,900) in all 6 grocery stores in Grand Forks, ND were surveyed. Main Outcome Measure(s): Marketing strategy, nutrient label…

Examining Parallelism of Sets of Psychometric Measures Using Latent Variable Modeling

ERIC Educational Resources Information Center

Raykov, Tenko; Patelis, Thanos; Marcoulides, George A.

2011-01-01

A latent variable modeling approach that can be used to examine whether several psychometric tests are parallel is discussed. The method consists of sequentially testing the properties of parallel measures via a corresponding relaxation of parameter constraints in a saturated model or an appropriately constructed latent variable model. The…

The Influence of Technology in Pop Culture on Curriculum and Instruction

ERIC Educational Resources Information Center

Mears, Derrick

2012-01-01

Today's high degree of technology saturation is creating a generation of learners who exhibit a distinctly different set of learning characteristics than their predecessors. These differences will require health and physical educators to investigate new and innovative strategies in an attempt to meet their unique needs. This article examines four…

DNB heat flux in forced convection of liquid hydrogen for a wire set in central axis of vertically mounted flow channel

NASA Astrophysics Data System (ADS)

Matsumoto, T.; Shirai, Y.; Shiotsu, M.; Fujita, K.; Kainuma, T.; Tatsumoto, H.; Naruo, Y.; Kobayashi, H.; Nonaka, S.; Inatani, Y.

2017-12-01

Liquid hydrogen has excellent physical properties, high latent heat and low viscosity of liquid, as a coolant for superconductors like MgB2. The knowledge of Departure from Nucleate Boiling (DNB) heat flux of liquid hydrogen is necessary for designing and cooling analysis of high critical temperature superconducting devices. In this paper, DNB heat fluxes of liquid hydrogen were measured under saturated and subcooled conditions at absolute pressures of 400, 700 and 1100 kPa for various flow velocities. Two wire test heaters made by Pt-Co alloy with the length of 200 mm and the diameter of 0.7 mm were used. And these round heaters were set in central axis of a flow channel made of Fiber Reinforced Plastic (FRP) with inner diameters of 8 mm and 12 mm. These test bodies were vertically mounted and liquid hydrogen flowed upward through the channel. From these experimental values, the correlations of DNB heat flux under saturated and subcooled conditions are presented in this paper.

Gassmann Theory Applies to Nanoporous Media

NASA Astrophysics Data System (ADS)

Gor, Gennady Y.; Gurevich, Boris

2018-01-01

Recent progress in extraction of unconventional hydrocarbon resources has ignited the interest in the studies of nanoporous media. Since many thermodynamic and mechanical properties of nanoscale solids and fluids differ from the analogous bulk materials, it is not obvious whether wave propagation in nanoporous media can be described using the same framework as in macroporous media. Here we test the validity of Gassmann equation using two published sets of ultrasonic measurements for a model nanoporous medium, Vycor glass, saturated with two different fluids, argon, and n-hexane. Predictions of the Gassmann theory depend on the bulk and shear moduli of the dry samples, which are known from ultrasonic measurements and the bulk moduli of the solid and fluid constituents. The solid bulk modulus can be estimated from adsorption-induced deformation or from elastic effective medium theory. The fluid modulus can be calculated according to the Tait-Murnaghan equation at the solvation pressure in the pore. Substitution of these parameters into the Gassmann equation provides predictions consistent with measured data. Our findings set up a theoretical framework for investigation of fluid-saturated nanoporous media using ultrasonic elastic wave propagation.

Advanced Gas Hydrate Reservoir Modeling Using Rock Physics

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

McConnell, Daniel

Prospecting for high saturation gas hydrate deposits can be greatly aided with improved approaches to seismic interpretation and especially if sets of seismic attributes can be shown as diagnostic or direct hydrocarbon indicators for high saturation gas hydrates in sands that would be of most interest for gas hydrate production. A large 3D seismic data set in the deep water Eastern Gulf of Mexico was screened for gas hydrates using a set of techniques and seismic signatures that were developed and proven in the Central deepwater Gulf of Mexico in the DOE Gulf of Mexico Joint Industry Project JIP Legmore » II in 2009 and recently confirmed with coring in 2017. A large gas hydrate deposit is interpreted in the data where gas has migrated from one of the few deep seated faults plumbing the Jurassic hydrocarbon source into the gas hydrate stability zone. The gas hydrate deposit lies within a flat-lying within Pliocene Mississippi Fan channel that was deposited outboard in a deep abyssal environment. The uniform architecture of the channel aided the evaluation of a set of seismic attributes that relate to attenuation and thin-bed energy that could be diagnostic of gas hydrates. Frequency attributes derived from spectral decomposition also proved to be direct hydrocarbon indicators by pseudo-thickness that could be only be reconciled by substituting gas hydrate in the pore space. The study emphasizes that gas hydrate exploration and reservoir characterization benefits from a seismic thin bed approach.« less

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.

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.

Gas Hydrate Characterization from a 3D Seismic Dataset in the Eastern Deepwater Gulf of Mexico

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

McConnell, Dan

The presence of a gas hydrate petroleum system and seismic attributes derived from 3D seismic data are used for the identification and characterization of gas hydrate deposits in the deepwater eastern Gulf of Mexico. In the central deepwater Gulf of Mexico (GoM), logging while drilling (LWD) data provided insight to the amplitude response of gas hydrate saturation in sands, which could be used to characterize complex gas hydrate deposits in other sandy deposits. In this study, a large 3D seismic data set from equivalent and distal Plio-Pleistocene sandy channel deposits in the deepwater eastern Gulf of Mexico is screened formore » direct hydrocarbon indicators for gas hydrate saturated sands.« less

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.

Energy monitoring and analysis during deformation of bedded-sandstone: use of acoustic emission.

PubMed

Wasantha, P L P; Ranjith, P G; Shao, S S

2014-01-01

This paper investigates the mechanical behaviour and energy releasing characteristics of bedded-sandstone with bedding layers in different orientations, under uniaxial compression. Cylindrical sandstone specimens (54 mm diameter and 108 mm height) with bedding layers inclined at angles of 10°, 20°, 35°, 55°, and 83° to the minor principal stress direction, were produced to perform a series of Uniaxial Compressive Strength (UCS) tests. One of the two identical sample sets was fully-saturated with water before testing and the other set was tested under dry conditions. An acoustic emission system was employed in all the testing to monitor the acoustic energy release during the whole deformation process of specimens. From the test results, the critical joint orientation was observed as 55° for both dry and saturated samples and the peak-strength losses due to water were 15.56%, 20.06%, 13.5%, 13.2%, and 13.52% for the bedding orientations 10°, 20°, 35°, 55°, and 83°, respectively. The failure mechanisms for the specimens with bedding layers in 10°, 20° orientations showed splitting type failure, while the specimens with bedding layers in 55°, 83° orientations were failed by sliding along a weaker bedding layer. The failure mechanism for the specimens with bedding layers in 35° orientation showed a mixed failure mode of both splitting and sliding types. Analysis of the acoustic energy, captured from the acoustic emission detection system, revealed that the acoustic energy release is considerably higher in dry specimens than that of the saturated specimens at any bedding orientation. In addition, higher energy release was observed for specimens with bedding layers oriented in shallow angles (which were undergoing splitting type failures), whereas specimens with steeply oriented bedding layers (which were undergoing sliding type failures) showed a comparatively less energy release under both dry and saturated conditions. Moreover, a considerable amount of energy dissipation before the ultimate failure was observed for specimens with bedding layers oriented in shallow angles under both dry and saturated conditions. These results confirm that when rock having bedding layers inclined in shallow angles the failures could be more violent and devastative than the failures of rock with steeply oriented bedding layers. Copyright © 2013 Elsevier B.V. All rights reserved.

Spacing of bending-induced fractures at saturation: Numerical models and approximate analytical solution

NASA Astrophysics Data System (ADS)

Schöpfer, Martin; Lehner, Florian; Grasemann, Bernhard; Kaserer, Klemens; Hinsch, Ralph

2017-04-01

John G. Ramsay's sketch of structures developed in a layer progressively folded and deformed by tangential longitudinal strain (Figure 7-65 in Folding and Fracturing of Rocks) and the associated strain pattern analysis have been reproduced in many monographs on Structural Geology and are referred to in numerous publications. Although the origin of outer-arc extension fractures is well-understood and documented in many natural examples, geomechanical factors controlling their (finite or saturation) spacing are hitherto unexplored. This study investigates the formation of bending-induced fractures during constant-curvature forced folding using Distinct Element Method (DEM) numerical modelling. The DEM model comprises a central brittle layer embedded within weaker (low modulus) elastic layers; the layer interfaces are frictionless (free slip). Folding of this three-layer system is enforced by a velocity boundary condition at the model base, while a constant overburden pressure is maintained at the model top. The models illustrate several key stages of fracture array development: (i) Prior to the onset of fracture, the neutral surface is located midway between the layer boundaries; (ii) A first set of regularly spaced fractures develops once the tensile stress in the outer-arc equals the tensile strength of the layer. Since the layer boundaries are frictionless, these bending-induced fractures propagate through the entire layer; (iii) After the appearance of the first fracture set, the rate of fracture formation decreases rapidly and so-called infill fractures develop approximately midway between two existing fractures (sequential infilling); (iv) Eventually no new fractures form, irrespective of any further increase in fold curvature (fracture saturation). Analysis of the interfacial normal stress distributions suggests that at saturation the fracture-bound blocks are subjected to a loading condition similar to three-point bending. Using classical beam theory an analytical solution is derived for the critical fracture spacing, i.e. the spacing below which the maximum tensile stress cannot reach the layer strength. The model results are consistent with an approximate analytical solution, and illustrate that the spacing of bending-induced fractures is proportional to layer thickness and a square root function of the ratio of layer tensile strength to confining pressure. Although highly idealised, models and analysis presented in this study offer an explanation for fracture saturation during folding and point towards certain key factors that may control fracture spacing in natural systems.

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.

Physiological basis for noninvasive skin cancer diagnosis using diffuse reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Yao; Markey, Mia K.; Tunnell, James W.

2017-02-01

Diffuse reflectance spectroscopy offers a noninvasive, fast, and low-cost alternative to visual screening and biopsy for skin cancer diagnosis. We have previously acquired reflectance spectra from 137 lesions in 76 patients and determined the capability of spectral diagnosis using principal component analysis (PCA). However, it is not well elucidated why spectral analysis enables tissue classification. To provide the physiological basis, we used the Monte Carlo look-up table (MCLUT) model to extract physiological parameters from those clinical data. The MCLUT model results in the following physiological parameters: oxygen saturation, hemoglobin concentration, melanin concentration, vessel radius, and scattering parameters. Physiological parameters show that cancerous skin tissue has lower scattering and larger vessel radii, compared to normal tissue. These results demonstrate the potential of diffuse reflectance spectroscopy for detection of early precancerous changes in tissue. In the future, a diagnostic algorithm that combines these physiological parameters could be enable non-invasive diagnosis of skin cancer.

Vertically Integrated Models for Carbon Storage Modeling in Heterogeneous Domains

NASA Astrophysics Data System (ADS)

Bandilla, K.; Celia, M. A.

2017-12-01

Numerical modeling is an essential tool for studying the impacts of geologic carbon storage (GCS). Injection of carbon dioxide (CO2) into deep saline aquifers leads to multi-phase flow (injected CO2 and resident brine), which can be described by a set of three-dimensional governing equations, including mass-balance equation, volumetric flux equations (modified Darcy), and constitutive equations. This is the modeling approach on which commonly used reservoir simulators such as TOUGH2 are based. Due to the large density difference between CO2 and brine, GCS models can often be simplified by assuming buoyant segregation and integrating the three-dimensional governing equations in the vertical direction. The integration leads to a set of two-dimensional equations coupled with reconstruction operators for vertical profiles of saturation and pressure. Vertically-integrated approaches have been shown to give results of comparable quality as three-dimensional reservoir simulators when applied to realistic CO2 injection sites such as the upper sand wedge at the Sleipner site. However, vertically-integrated approaches usually rely on homogeneous properties over the thickness of a geologic layer. Here, we investigate the impact of general (vertical and horizontal) heterogeneity in intrinsic permeability, relative permeability functions, and capillary pressure functions. We consider formations involving complex fluvial deposition environments and compare the performance of vertically-integrated models to full three-dimensional models for a set of hypothetical test cases consisting of high permeability channels (streams) embedded in a low permeability background (floodplains). The domains are randomly generated assuming that stream channels can be represented by sinusoidal waves in the plan-view and by parabolas for the streams' cross-sections. Stream parameters such as width, thickness and wavelength are based on values found at the Ketzin site in Germany. Results from the vertically-integrated approach are compared to results using TOUGH2, both in terms of depth-averaged saturation and vertical saturation profiles.

The Accuracy of Noninvasive Peripheral Pulse Oximetry After Palliative Cardiac Surgery in Patients With Cyanotic Congenital Heart Disease.

PubMed

Scrimgeour, Gemma E; Griksaitis, Michael J; Pappachan, John V; Baldock, Andrew J

2017-01-01

Children with cyanotic congenital heart disease (CCHD) live with oxyhemoglobin saturations that are typically expressed as percentages in the range of 70s and 80s. Peripheral pulse oximetry (measurement of SpO 2 ) performs poorly in this range and yet is widely used to inform clinical decisions in these patients. The reference standard is co-oximetry of arterial samples (SaO 2 ). In this study, 515 paired measurements of SpO 2 and SaO 2 were taken from 19 children who had undergone palliative cardiac surgery. SpO 2 (Masimo SET LNCS Neo pulse oximeter) overestimated oxyhemoglobin saturation in 82% of measurements (mean 4.6% ± 6.6%). There was a strong negative correlation between mean bias and SaO 2 ( r = -.96, P = .002, 95% confidence interval: -0.99 to -0.68). The results raise a concern that critical hypoxemia may go undetected and untreated if pulse oximetry is relied upon as the primary means of assessing oxyhemoglobin saturation in children with CCHD. Strong preference must be given to co-oximetry of arterial samples.

Modelling of hydrogen conditioning, retention and release in Tore Supra

NASA Astrophysics Data System (ADS)

Grisolia, C.; Horton, L. D.; Ehrenberg, J. K.

1995-04-01

A model based on a local mixing model has been previously developed at JET to explain the recovery of tritium after the first PTE experiment. This model is extended by a 0D plasma particle balance model and is applied to data from Tore Supra wall saturation experiments. With only two free parameters, representing the diffusion of hydrogen atoms and the volume recombination process between hydrogen atoms into molecules, the model can reproduce experimental data. The time evolution of the after-shot outgassing and the integral amount of particles recovered after the shot (assuming 13 m 2 of interacting surfaces between plasma and walls) are in good agreement with the experimental observations. The same set of parameters allows the model to simulate after-shot outgassing of five consecutive discharges. However, the model fails to predict the observed saturation of the walls by the plasma. Results from helium glow discharge (HeGD) can only be partially described. Good agreement with the experimental hydrogen release and its time evolution during HeGD is observed, but the model fails to describe the stability of a saturated graphite wall.

Connectivity of Photosystem II Is the Physical Basis of Retrapping in Photosynthetic Thermoluminescence

PubMed Central

Tyystjärvi, Esa; Rantamäki, Susanne; Tyystjärvi, Joonas

2009-01-01

Energy transfer between photosystem II (PSII) centers is known from previous fluorescence studies. We have studied the theoretical consequences of energetic connectivity of PSII centers on photosynthetic thermoluminescence (TL) and predict that connectivity affects the TL Q band. First, connectivity is expected to make the Q band wider and more symmetric than an ideal first-order TL band. Second, the presence of closed PSII centers in an energetically connected group of PSII centers is expected to lower the probability that an exciton originating in a recombination reaction becomes retrapped. The latter effect would shift the Q band toward lower temperature, and the shift would be greater the higher the percentage of closed PSII centers at the beginning of the measurement. These effects can be generalized as second-order effects, as they make the Q band resemble the second-order TL bands obtained from semiconducting solids. We applied the connected-units model of chlorophyll fluorescence to derive equations for quantifying the second-order effects in TL. To test the effect of the initial proportion of closed reaction centers, we measured the Q band with different intensities of the excitation flash and found that the peak position changed by 2.5°C toward higher temperature when the flash intensity was lowered from saturating to 0.39% of saturating. The result shows that energy transfer between reaction centers of PSII forms the physical basis of retrapping in photosynthetic TL. The second-order effects partially explain the deviation of the form of the Q band from ideal first-order TL. PMID:19413979

A connectivity-based modeling approach for representing hysteresis in macroscopic two-phase flow properties

DOE PAGES

Cihan, Abdullah; Birkholzer, Jens; Trevisan, Luca; ...

2014-12-31

During CO 2 injection and storage in deep reservoirs, the injected CO 2 enters into an initially brine saturated porous medium, and after the injection stops, natural groundwater flow eventually displaces the injected mobile-phase CO 2, leaving behind residual non-wetting fluid. Accurate modeling of two-phase flow processes are needed for predicting fate and transport of injected CO 2, evaluating environmental risks and designing more effective storage schemes. The entrapped non-wetting fluid saturation is typically a function of the spatially varying maximum saturation at the end of injection. At the pore-scale, distribution of void sizes and connectivity of void space playmore » a major role for the macroscopic hysteresis behavior and capillary entrapment of wetting and non-wetting fluids. This paper presents development of an approach based on the connectivity of void space for modeling hysteretic capillary pressure-saturation-relative permeability relationships. The new approach uses void-size distribution and a measure of void space connectivity to compute the hysteretic constitutive functions and to predict entrapped fluid phase saturations. Two functions, the drainage connectivity function and the wetting connectivity function, are introduced to characterize connectivity of fluids in void space during drainage and wetting processes. These functions can be estimated through pore-scale simulations in computer-generated porous media or from traditional experimental measurements of primary drainage and main wetting curves. The hysteresis model for saturation-capillary pressure is tested successfully by comparing the model-predicted residual saturation and scanning curves with actual data sets obtained from column experiments found in the literature. A numerical two-phase model simulator with the new hysteresis functions is tested against laboratory experiments conducted in a quasi-two-dimensional flow cell (91.4cm×5.6cm×61cm), packed with homogeneous and heterogeneous sands. Initial results show that the model can predict spatial and temporal distribution of injected fluid during the experiments reasonably well. However, further analyses are needed for comprehensively testing the ability of the model to predict transient two-phase flow processes and capillary entrapment in geological reservoirs during geological carbon sequestration.« less

The two-phase flow IPTT method for measurement of nonwetting-wetting liquid interfacial areas at higher nonwetting saturations in natural porous media

PubMed Central

Zhong, Hua; Ouni, Asma El; Lin, Dan; Wang, Bingguo; Brusseau, Mark L

2017-01-01

Interfacial areas between nonwetting-wetting (NW-W) liquids in natural porous media were measured using a modified version of the interfacial partitioning tracer test (IPTT) method that employed simultaneous two-phase flow conditions, which allowed measurement at NW saturations higher than trapped residual saturation. Measurements were conducted over a range of saturations for a well-sorted quartz sand under three wetting scenarios of primary drainage (PD), secondary imbibition (SI), and secondary drainage (SD). Limited sets of experiments were also conducted for a model glass-bead medium and for a soil. The measured interfacial areas were compared to interfacial areas measured using the standard IPTT method for liquid-liquid systems, which employs residual NW saturations. In addition, the theoretical maximum interfacial areas estimated from the measured data are compared to specific solid surface areas measured with the N2/BET method and estimated based on geometrical calculations for smooth spheres. Interfacial areas increase linearly with decreasing water saturation over the range of saturations employed. The maximum interfacial areas determined for the glass beads, which have no surface roughness, are 32±4 and 36±5 cm−1 for PD and SI cycles, respectively. The values are similar to the geometric specific solid surface area (31±2 cm−1) and the N2/BET solid surface area (28±2 cm−1). The maximum interfacial areas are 274±38, 235±27, and 581±160 cm−1 for the sand for PD, SI, and SD cycles, respectively, and ~7625 cm−1 for the soil for PD and SI. The maximum interfacial areas for the sand and soil are significantly larger than the estimated smooth-sphere specific solid surface areas (107±8 cm−1 and 152±8 cm−1, respectively), but much smaller than the N2/BET solid surface area (1387±92 cm−1 and 55224 cm−1, respectively). The NW-W interfacial areas measured with the two-phase flow method compare well to values measured using the standard IPTT method. PMID:28959079

Modelling flow and heat transfer through unsaturated chalk - Validation with experimental data from the ground surface to the aquifer

NASA Astrophysics Data System (ADS)

Thiéry, Dominique; Amraoui, Nadia; Noyer, Marie-Luce

2018-01-01

During the winter and spring of 2000-2001, large floods occurred in northern France (Somme River Basin) and southern England (Patcham area of Brighton) in valleys that are developed on Chalk outcrops. The floods durations were particularly long (more than 3 months in the Somme Basin) and caused significant damage in both countries. To improve the understanding of groundwater flooding in Chalk catchments, an experimental site was set up in the Hallue basin, which is located in the Somme River Basin (France). Unsaturated fractured chalk formation overlying the Chalk aquifer was monitored to understand its reaction to long and heavy rainfall events when it reaches a near saturation state. The water content and soil temperature were monitored to a depth of 8 m, and the matrix pressure was monitored down to the water table, 26.5 m below ground level. The monitoring extended over a 2.5-year period (2006-2008) under natural conditions and during two periods when heavy, artificial infiltration was induced. The objective of the paper is to describe a vertical numerical flow model based on Richards' equation using these data that was developed to simulate infiltrating rainwater flow from the ground surface to the saturated aquifer. The MARTHE computer code, which models the unsaturated-saturated continuum, was adapted to reproduce the monitored high saturation periods. Composite constitutive functions (hydraulic conductivity-saturation and pressure-saturation) that integrate the increase in hydraulic conductivity near saturation and extra available porosity resulting from fractures were introduced into the code. Using these composite constitutive functions, the model was able to accurately simulate the water contents and pressures at all depths over the entire monitored period, including the infiltration tests. The soil temperature was also accurately simulated at all depths, except during the infiltrations tests, which contributes to the model validation. The model was used to calculate the aquifer recharge over a long period that included droughts and floods. The calculated recharge is realistic as it makes it possible to simulate the corresponding monitored groundwater level data, which increases confidence in the modelling approach.

Useful optical density range in film dosimetry: limitations due to noise and saturation.

PubMed

González-López, Antonio

2007-08-07

The optical density (OD) range for the scanners used in film dosimetry is limited due to saturation and noise. As the OD increases, saturation causes the rate of change of the output with respect to the input to become smaller, while at the same time noise remains fairly constant or increases. The combined effect leads to a degradation of the signal-to-noise ratio (SNR) at high optical densities. In this study, the uncertainty in the OD measurement, d(m), is expressed as a function of the optical density d. The functional relationship obtained gives the amplitude w of an interval around d in which d(m) will be found with a given probability p. The relationship w = w(d, p) is later used to determine which OD ranges fulfil a set of requirements on w and p. As an application of the procedure, the noise and saturation characteristics of a commercial film digitizer system are measured. Their contribution to the uncertainties of the dosimetric procedure is reported, and the data are used to provide an optical density range for a given uncertainty and confidence level associated with the digitizer. These data can be further combined with the data from other sources of noise such as film noise in order to estimate the final uncertainty of the dosimetric process.

Elastic anisotropy of Opalinus Clay under variable saturation and triaxial stress

NASA Astrophysics Data System (ADS)

Sarout, Joel; Esteban, Lionel; Delle Piane, Claudio; Maney, Bruce; Dewhurst, David N.

2014-09-01

A novel experimental method is introduced to estimate the Thomsen's elastic anisotropy parameters ɛ and δ of a transversely isotropic shale under variable stress and saturation conditions. The method consists in recording P-wave velocities along numerous paths on a cylindrical specimen using miniature ultrasonic transducers. Such an overdetermined set of measurements is specifically designed to reduce the uncertainty associated with the determination of Thomsen's δ parameter compared to the classical method for which a single off-axis measurement is used (usually at 45° to the specimen's axis). This method is applied to a specimen of Opalinus Clay recovered from the Mont-Terri Underground Research Laboratory in Switzerland. The specimen is first saturated with brine at low effective pressure and then subjected to an effective pressure cycle up to 40 MPa, followed by a triaxial loading up to failure. During saturation and deformation, the evolution of P-wave velocities along a maximum of 240 ray paths is monitored and Thomsen's parameters α, ɛ and δ are computed by fitting Thomsen's weak anisotropy model to the data. The values of ɛ and δ obtained at the highest confining pressures reached during the experiment are comparable with those predicted from X-ray diffraction texture analysis and modelling for Opalinus Clay reported in the literature. These models neglect the effect of soft-porosity on elastic properties, but become relevant when soft porosity is closed at high effective pressure.

An experimental challenge: Unraveling the dependencies of ultrasonic and electrical properties of sandy sediments with pore-filling gas hydrates

NASA Astrophysics Data System (ADS)

Heeschen, Katja; Spangenberg, Erik; Seyberth, Karl; Priegnitz, Mike; Schicks, Judith M.

2016-04-01

The accuracy of gas hydrate quantification using seismic or electric measurements fundamentally depends on the knowledge of any factor describing the dependencies of physical properties on gas hydrate saturation. Commonly, these correlations are the result of laboratory measurements on artificially produced gas hydrates of exact saturation. Thus, the production of gas hydrates and accurate determination of gas hydrate concentrations or those of a substitute are a major concern. Here we present data of both, seismic and electric measurements on accurately quantified pore-filling ice as a substitute for natural gas hydrates. The method was validated using selected gas hydrate saturations in the same experimental set-up as well as literature data from glass bead samples [Spangenberg and Kulenkampff, 2006]. The environmental parameters were chosen to fit those of a possible gas hydrate reservoir in the Danube Delta, which is in the focus of models for joint inversions of seismic and electromagnetic data in the SUGAR III project. The small effective pressures present at this site proved to be yet another challenge for the experiments. Using a more powerful pulse generator and a 4 electrode electric measurement, respectively, models for a wide range of gas hydrate saturations between 20 - 90 % vol. could be established. Spangenberg, E. and Kulenkampff, J., Influence of methane hydrate content on electrical sediment properties. Geophysical Research Letters 2006, 33, (24).

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.

Sodium, sugar, and fat content of complementary infant and toddler foods sold in the United States, 2015.

PubMed

Maalouf, Joyce; Cogswell, Mary E; Bates, Marlana; Yuan, Keming; Scanlon, Kelley S; Pehrsson, Pamela; Gunn, Janelle P; Merritt, Robert K

2017-06-01

Background: As part of a healthy diet, limiting intakes of excess sodium, added sugars, saturated fat, and trans fat has been recommended. The American Heart Association recommends that children aged <2 y should avoid added sugars. Objective: We sought to determine commercial complementary infant-toddler food categories that were of potential concern because of the sodium, added sugar, saturated fat, or trans fat content. Design: Nutrition label information (e.g., serving size, sodium, saturated fat, trans fat) for 1032 infant and toddler foods was collected from manufacturers' websites and stores from May to July 2015 for 24 brands, which accounted for >95% of infant-toddler food sales. The presence of added sugars was determined from the ingredient list. Reference amount customarily consumed (RACC) categories were used to group foods and standardize serving sizes. A high sodium content was evaluated on the basis of the Upper Intake Level for children aged 1-3 y and the number of potential servings per day ([i.e., 1500 mg/7 servings (>210 mg/RACC)], a sodium amount >200 mg/100 g, or a mean sodium density >1000 mg/1000 kcal. Results: In 2015, most commercial infant-only vegetables, fruit, dinners, and cereals were low in sodium, contained no saturated fat, and did not contain added sugars. On average, toddler meals contained 2233 mg Na/1000 kcal, and 84% of the meals had >210 mg Na/RACC (170 g), whereas 69% of infant-toddler savory snacks had >200 mg Na/100 g. More than 70% of toddler meals, cereal bars and breakfast pastries, and infant-toddler grain- or dairy-based desserts contained ≥1 sources of added sugar. Approximately 70% of toddler meals contained saturated fat (mean: 1.9 g/RACC), and no commercial infant-toddler foods contained trans fats. Conclusion: Most commercial toddler meals, cereal bars and breakfast pastries, and infant-toddler snacks and desserts have high sodium contents or contain added sugars, suggesting a need for continued public health efforts to support parents in choosing complementary foods for their infants and toddlers. © 2017 American Society for Nutrition.

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...

Achieved versus intended pulse oximeter saturation in infants born less than 28 weeks' gestation: the AVIOx study.

PubMed

Hagadorn, James I; Furey, Anne M; Nghiem, Tuyet-Hang; Schmid, Christopher H; Phelps, Dale L; Pillers, De-Ann M; Cole, Cynthia H

2006-10-01

The objective of this study was to document pulse oximeter saturation levels achieved in the first 4 weeks of life in infants who were born at < 28 weeks' gestation, compared with the levels that were targeted by local policy, and examine factors that are associated with compliance with the target range. Infants who were < 28 weeks' gestation and < or = 96 hours of age were enrolled in a prospective, multicenter cohort study. Oximetry data were collected with masked signal-extraction oximeters for a 72-hour period in each of the first 4 weeks of life. Data were compared with the pulse oximeter saturation target range prescribed by local institutional policy. Factors that were associated with intended range compliance were identified with hierarchical modeling. Fourteen centers from 3 countries enrolled 84 infants with mean +/- SD birth weight of 863 +/- 208 g and gestational age of 26 +/- 1.4 weeks. Oxygen saturation policy limits ranged between 83% and 92% for lower limits and 92% and 98% for upper limits. For infants who received respiratory support, median pulse oximeter saturation level achieved was 95%. Center-specific medial levels were within the intended range at 12 centers. Centers maintained infants within their intended range 16% to 64% of the time but were above range 20% to 73% of the time. In hierarchical modeling, wider target ranges, higher target range upper limits, presence of a policy of setting oximeter alarms close to the target range limits, and lower gestational age were associated with improved target range compliance. Success with maintaining the intended pulse oximeter saturation range varied substantially among centers, among patients within centers, and for individual patients over time. Most noncompliance was above the intended range. Methods for improving compliance and the effect of improved compliance on neonatal outcomes require additional research.

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.

Dispersants as Used in Response to the MC252-Spill Lead to Higher Mobility of Polycyclic Aromatic Hydrocarbons in Oil-Contaminated Gulf of Mexico Sand

PubMed Central

Zuijdgeest, Alissa; Huettel, Markus

2012-01-01

After the explosion of the Deepwater Horizon oil rig, large volumes of crude oil were washed onto and embedded in the sandy beaches and sublittoral sands of the Northern Gulf of Mexico. Some of this oil was mechanically or chemically dispersed before reaching the shore. With a set of laboratory-column experiments we show that the addition of chemical dispersants (Corexit 9500A) increases the mobility of polycyclic aromatic hydrocarbons (PAHs) in saturated permeable sediments by up to two orders of magnitude. Distribution and concentrations of PAHs, measured in the solid phase and effluent water of the columns using GC/MS, revealed that the mobility of the PAHs depended on their hydrophobicity and was species specific also in the presence of dispersant. Deepest penetration was observed for acenaphthylene and phenanthrene. Flushing of the columns with seawater after percolation of the oiled water resulted in enhanced movement by remobilization of retained PAHs. An in-situ benthic chamber experiment demonstrated that aromatic hydrocarbons are transported into permeable sublittoral sediment, emphasizing the relevance of our laboratory column experiments in natural settings. We conclude that the addition of dispersants permits crude oil components to penetrate faster and deeper into permeable saturated sands, where anaerobic conditions may slow degradation of these compounds, thus extending the persistence of potentially harmful PAHs in the marine environment. Application of dispersants in nearshore oil spills should take into account enhanced penetration depths into saturated sands as this may entail potential threats to the groundwater. PMID:23209777

Analysis of Space Shuttle Primary Reaction-Control Engine-Exhaust Transients

DTIC Science & Technology

2008-10-01

sensi- tivity in the spectral range of 0.4 to 0.9 /xm. The sensor gain was set to limit the size of the spot attributable to saturation by the solar...setting of the LAAT sensor . Table 1 lists the pertinent parameters for 22 attitude-control bums for which quality (30 frames per second) video footage was...intensity evolution of a narrow pulse of l-/im-diam droplets flying from the GLO sensor at the transient 2 representative speed of 1.6 km • s~’. The

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.

An improved analysis of gravity drainage experiments for estimating the unsaturated soil hydraulic functions

NASA Astrophysics Data System (ADS)

Sisson, James B.; van Genuchten, Martinus Th.

1991-04-01

The unsaturated hydraulic properties are important parameters in any quantitative description of water and solute transport in partially saturated soils. Currently, most in situ methods for estimating the unsaturated hydraulic conductivity (K) are based on analyses that require estimates of the soil water flux and the pressure head gradient. These analyses typically involve differencing of field-measured pressure head (h) and volumetric water content (θ) data, a process that can significantly amplify instrumental and measurement errors. More reliable methods result when differencing of field data can be avoided. One such method is based on estimates of the gravity drainage curve K'(θ) = dK/dθ which may be computed from observations of θ and/or h during the drainage phase of infiltration drainage experiments assuming unit gradient hydraulic conditions. The purpose of this study was to compare estimates of the unsaturated soil hydraulic functions on the basis of different combinations of field data θ, h, K, and K'. Five different data sets were used for the analysis: (1) θ-h, (2) K-θ, (3) K'-θ (4) K-θ-h, and (5) K'-θ-h. The analysis was applied to previously published data for the Norfolk, Troup, and Bethany soils. The K-θ-h and K'-θ-h data sets consistently produced nearly identical estimates of the hydraulic functions. The K-θ and K'-θ data also resulted in similar curves, although results in this case were less consistent than those produced by the K-θ-h and K'-θ-h data sets. We conclude from this study that differencing of field data can be avoided and hence that there is no need to calculate soil water fluxes and pressure head gradients from inherently noisy field-measured θ and h data. The gravity drainage analysis also provides results over a much broader range of hydraulic conductivity values than is possible with the more standard instantaneous profile analysis, especially when augmented with independently measured soil water retention data.

Nasal continuous positive airway pressure treatment: current realities and future.

PubMed

Berthon-Jones, M; Lawrence, S; Sullivan, C E; Grunstein, R

1996-11-01

Nasal continuous positive airway pressure (CPAP) is a highly effective treatment for obstructive sleep apnea syndrome. The apnea/hypopnea index (AHI) is reduced 10-fold, but the patient dropout rate is up to 30%, and usage is typically < 5 hours per night. Titration, designed to make the best trade-off between effectiveness and side effects, is expensive. Autotitrating devices make this trade-off on a minute-by-minute basis, potentially reducing mean pressure delivery, reducing side effects, and increasing compliance. The aim of this study was to test the effectiveness of the AutoSet self-adjusting nasal CPAP system (ResMed, Sydney, Australia) in eliminating obstructive events and normalizing the arousal index. Forty-five subjects (41 males and 4 females with AHI) values of > 20/hour were recruited, with written informed consent. Subjects slept for a diagnostic night, followed by a treatment night, in the laboratory, using the AutoSet system with full polysomnographic monitoring of respiratory and sleep variables. Arousals were scored using ASDA criteria. Hypopneas were scored when there was a 50% reduction in ventilation for > 10 seconds, associated with a 4% drop in oxygen saturation. For comparison, the ASDA arousal index in 16 normal subjects (without nasal CPAP) is provided. Results are given as mean +/- standard error of the mean. AHI was reduced from 55 +/- 3 to 1.5 +/- 0.35 events/hour (p < 0.0001). The arousal index was reduced from 65 +/- 3 to 18 +/- 2 events/hour (p < 0.0001), identical to the value in the 16 healthy normal subjects. There was a 158% +/- 21% increase in slow-wave sleep (p = 0.01) and a 186% +/- 27% increase in rapid eye movement sleep (p = 0.013). The AutoSet self-adjusting nasal CPAP system adequately treats obstructive sleep apnea syndrome on the first night under laboratory conditions.

A set of constitutive relationships accounting for residual NAPL in the unsaturated zone.

PubMed

Wipfler, E L; van der Zee, S E

2001-07-01

Although laboratory experiments show that non-aqueous phase liquid (NAPL) is retained in the unsaturated zone, no existing multiphase flow model has been developed to account for residual NAPL after NAPL drainage in the unsaturated zone. We developed a static constitutive set of saturation-capillary pressure relationships for water, NAPL and air that accounts for both this residual NAPL and entrapped NAPL. The set of constitutive relationships is formulated similarly to the set of scaled relationships that is frequently applied in continuum models. The new set consists of three fluid-phase systems: a three-phase system and a two-phase system, that both comply with the original constitutive model, and a newly introduced residual NAPL system. The new system can be added relatively easily to the original two- and three-phase systems. Entrapment is included in the model. The constitutive relationships of the non-drainable residual NAPL system are based on qualitative fluid behavior derived from a pore scale model. The pore scale model reveals that the amount of residual NAPL depends on the spreading coefficient and the water saturation. Furthermore, residual NAPL is history-dependent. At the continuum scale, a critical NAPL pressure head defines the transition from free, mobile NAPL to residual NAPL. Although the Pc-S relationships for water and total liquid are not independent in case of residual NAPL, two two-phase Pc-S relations can represent a three-phase residual system of Pc-S relations. A newly introduced parameter, referred to as the residual oil pressure head, reflects the mutual dependency of water and oil. Example calculations show consistent behavior of the constitutive model. Entrapment and retention in the unsaturated zone cooperate to retain NAPL. Moreover, the results of our constitutive model are in agreement with experimental observations.

Dynamics of soil organic carbon fractions in olive groves in Andalusia (Southern Spain) in soils with contrasted parent material and under different management practices

NASA Astrophysics Data System (ADS)

Vicente-Vicente, Jose Luis; García-Ruiz, Roberto; Calero, Julio; Aranda, Victor

2016-04-01

Spain has 2.5 million hectares of olive groves, 60 % of which are situated in Andalusia (Southern Spain). The most common agricultural management consist of a conventional or reduced tillage combined with herbicides to eliminate weeds. This might lead to some ecological problems (e.g. erosion, soil nutrient and organic carbon losses). The recommended management consist of a plant cover of spontaneous herbaceous plant in the inter row of olive oil orchards which are usually mowed early in spring. In this study, we assessed the influence of: i) two soil managements: non-covered and weed-covered, and ii) soil parent material (carbonated and siliceous), on soil organic carbon (SOC) fractions. In addition, we assessed the existence of a saturation limit for the different SOC fractions by including calcareous and siliceous soils under natural vegetation. Weed-covered soils accumulated more total SOC than soils under the non-covered management and this was independent on the parent material type. Same was true for most of the SOC fractions. However, the relative proportion of the SOC fractions was not affected by the presence of weeds, but it was due to the parent material type; carbonated soils had more unprotected and physically protected SOC, whereas the siliceous soils were relatively enriched in biochemically protected pool. Otherwise, table 1 shows that the chemically protected SOC pool was best fit to a saturation function, especially in the siliceous plots. The other fractions were best fit to a linear function. Therefore, these results suggest that chemically protected pools are the only protected fractions which can be saturated considering the SOC in the natural vegetation soils as the SOC limit. Considering SOC levels in the weed-covered and non-covered managements of all protected fractions and their respective limits of total SOC, saturation deficits in the non-covered and weed-covered plots were 75% and 60% of total SOC, respectively. Table 1. Significance of the linear and saturation models between total SOC and SOC of each isolated fraction for the whole set of plots and for plots of similar mineralogy. Physically protected fraction is comprised of three sub-fractions: iPOM, chemically and biochemically protected within microaggregates. "-" stands for non-analysed fractions. Fraction/Sub-fraction Whole set of plots Siliceous Carbonated Linear Saturation Linear Saturation Linear Saturation Unprotected 0.87 0.76 - - - - Physically protected 0.82 0.86 - - - - iPOM 0.75 0.73 - - - - Chemically protected within microaggregates 0.26 0.49 0.72 0.79 0.63 0.65 Biochemically protected within microaggregates 0.75 0.66 0.87 0.82 0.73 0.66 Chemically protected 0.41 0.62 0.69 0.79 0.78 0.71 Biochemically protected 0.76 0.69 0.89 0.90 0.72 0.62 These results suggest that there is a high potential for SOC sequestration in Andalusian olive grove soils. Nevertheless, it is very important to analyse in detail the influence of the soil mineralogy properties on SOC accumulation. The management clearly affects the total amount of SOC and its fractions, whereas the parent material type mainly affects the proportion of these.

Analysis of strong ionospheric scintillation events measured by means of GPS signals at low latitudes during disturbed conditions

NASA Astrophysics Data System (ADS)

Forte, B.

2012-08-01

Drifting structures characterized by inhomogeneities in the spatial electron density distribution at ionospheric heights cause the scintillation of radio waves propagating through. The fractional electron density fluctuations and the corresponding scintillation levels may reach extreme values at low latitudes during high solar activity. Different levels of scintillation were observed on experimental data collected in the Asian sector at low latitudes by means of a GPS dual frequency receiver under moderate solar activity (2005). The GPS receiver used in these campaigns was particularly modified in firmware in order to record power estimates on the C/A code as well as on the carriers L1 and L2. Strong scintillation activity was recorded in the post-sunset period (saturatingS4 and SI as high as 20 dB). Spectral modifications and broadening was observed during high levels of scintillation possibly indicating refractive scattering taking place instead of diffractive scattering. A possible interpretation of those events was attempted on the basis of the refractive scattering theory developed by Uscinski (1968) and Booker and MajidiAhi (1981).

Decentralized finite-time attitude synchronization for multiple rigid spacecraft via a novel disturbance observer.

PubMed

Zong, Qun; Shao, Shikai

2016-11-01

This paper investigates decentralized finite-time attitude synchronization for a group of rigid spacecraft by using quaternion with the consideration of environmental disturbances, inertia uncertainties and actuator saturation. Nonsingular terminal sliding mode (TSM) is used for controller design. Firstly, a theorem is proven that there always exists a kind of TSM that converges faster than fast terminal sliding mode (FTSM) for quaternion-descripted attitude control system. Controller with this kind of TSM has faster convergence and reduced computation than FTSM controller. Then, combining with an adaptive parameter estimation strategy, a novel terminal sliding mode disturbance observer is proposed. The proposed disturbance observer needs no upper bound information of the lumped uncertainties or their derivatives. On the basis of undirected topology and the disturbance observer, decentralized attitude synchronization control laws are designed and all attitude errors are ensured to converge to small regions in finite time. As for actuator saturation problem, an auxiliary variable is introduced and accommodated by the disturbance observer. Finally, simulation results are given and the effectiveness of the proposed control scheme is testified. Copyright © 2016. Published by Elsevier Ltd.

Evaluation of simultaneous reduction and transport of selenium in saturated soil columns

NASA Astrophysics Data System (ADS)

Guo, Lei; Frankenberger, William T.; Jury, William A.

1999-03-01

Speciation plays an important role in determining the overall leachability of selenium in soil. In this study we present a mathematical model and results of miscible displacement experiments that were conducted to evaluate simultaneous reduction and transport of selenate in saturated soil columns. The experiments were carried out in organic amended (compost manure or gluten) or unamended soil, with O2-sparged or nonsparged influent solution. In all columns, reduction of selenate was fast enough to produce selenite flux in the effluent and elemental Se in the soil profile during a mean residence time of ˜30 hours. Reduction was accelerated in the presence of organic amendments and under low O2 concentrations, resulting in an increased retardation of selenium transport as a whole. The results of our experiments show that although selenate does not sorb to solid surfaces during transport, it reduces rapidly to forms that are strongly retarded. On the basis of simulation with the consecutive reaction and transport model using parameters derived from this study, selenium is expected to be retained near the soil surface, even under extreme leaching conditions.

Effects of hydrogen-charging on the properties of S235JR steel

NASA Astrophysics Data System (ADS)

Pietkun-Greber, Izabela

2017-10-01

The paper presents the test results of the S235JR steel susceptibility to damage under the influence of hydrogen. The test of mechanical properties was performed on the basis of a static stretch test of non-hydrogenated samples and after cathodic polarization. Electrochemical measurements for the assessment of corrosion resistance of non-hydrogenated and hydrogenated steels were carried out using open circuit potential measurement and registering of potentiodynamic polarization curves in a three-electrode measuring system. Hydrogenation was carried out for between 3 and 24 hours in a solution of 0.1 N sulfuric acid (VI) with the addition of 2 mg/dm 3 of arsenic oxide (III) at an electric current density of 10 mA/cm2. The hydrogen content in the steel before and after saturation with hydrogen was determined using the analyzer. Fracture samples after tensile test were observed using scanning electron microscope. The results of the research showed that as the hydrogen concentration in the examined steel increased (the lengthening of the saturation time), the deterioration of its mechanical and electrochemical properties occurred.

Generalized Pauli constraints in small atoms

NASA Astrophysics Data System (ADS)

Schilling, Christian; Altunbulak, Murat; Knecht, Stefan; Lopes, Alexandre; Whitfield, James D.; Christandl, Matthias; Gross, David; Reiher, Markus

2018-05-01

The natural occupation numbers of fermionic systems are subject to nontrivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthrough has clarified their mathematical structure and has opened up the possibility of a systematic analysis. Early investigations have found evidence that these constraints are exactly saturated in several physically relevant systems, e.g., in a certain electronic state of the beryllium atom. It has been suggested that, in such cases, the constraints, rather than the details of the Hamiltonian, dictate the system's qualitative behavior. Here, we revisit this question with state-of-the-art numerical methods for small atoms. We find that the constraints are, in fact, not exactly saturated, but that they lie much closer to the surface defined by the constraints than the geometry of the problem would suggest. While the results seem incompatible with the statement that the generalized Pauli constraints drive the behavior of these systems, they suggest that the qualitatively correct wave-function expansions can in some systems already be obtained on the basis of a limited number of Slater determinants, which is in line with numerical evidence from quantum chemistry.

Shear-Flow Instability Saturation by Stable Modes: Hydrodynamics and Gyrokinetics

NASA Astrophysics Data System (ADS)

Fraser, Adrian; Pueschel, M. J.; Terry, P. W.; Zweibel, E. G.

2017-10-01

We present simulations of shear-driven instabilities, focusing on the impact of nonlinearly excited, large-scale, linearly stable modes on the nonlinear cascade, momentum transport, and secondary instabilities. Stable modes, which have previously been shown to significantly affect instability saturation [Fraser et al. PoP 2017], are investigated in a collisionless, gyrokinetic, periodic zonal flow using the Gene code by projecting the results of nonlinear simulations onto a basis of linear eigenmodes that includes both stable and unstable modes. Benchmarking growth rates against previous gyrokinetic studies and an equivalent fluid system demonstrates comparable linear dynamics in the fluid and gyrokinetic systems. Cases of driven and decaying shear-flow turbulence are compared in Gene by using a Krook operator as an effective forcing. For comparison with existing hydrodynamic and MHD shear-flow instability studies, we present results for the shear layer obtained by similar means with the code Dedalus. Supported by U.S. DOE Grant No. DE-FG02-89ER53291, the NSF, and UW-Madison.

Role of the pair potential for the saturation of generalized Pauli constraints

NASA Astrophysics Data System (ADS)

Legeza, Örs; Schilling, Christian

2018-05-01

The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential is studied for ground states of few-fermion systems. For this, we consider spinless fermions in one dimension which are harmonically confined and interact by pair potentials of the form | xi-xj|s with -1 ≤s ≤5 . We use the density matrix renormalization group approach and large orbital basis to achieve the convergence on more than ten digits of both the variational energy and the natural occupation numbers. Our results confirm that the conflict between energy minimization and fermionic exchange symmetry results in a universal and nontrivial quasisaturation of the generalized Pauli constraints (quasipinning), implying tremendous structural simplifications of the fermionic ground state for all s . Those numerically exact results are complemented by an analytical study based on a self-consistent perturbation theory which we develop for this purpose. The respective results for the weak-coupling regime eventually elucidate the singular behavior found for the specific values s =2 ,4 ,..., resulting in an extremely strong quasipinning.

Analyte discrimination from chemiresistor response kinetics.

PubMed

Read, Douglas H; Martin, James E

2010-08-15

Chemiresistors are polymer-based sensors that transduce the sorption of a volatile organic compound into a resistance change. Like other polymer-based gas sensors that function through sorption, chemiresistors can be selective for analytes on the basis of the affinity of the analyte for the polymer. However, a single sensor cannot, in and of itself, discriminate between analytes, since a small concentration of an analyte that has a high affinity for the polymer might give the same response as a high concentration of another analyte with a low affinity. In this paper we use a field-structured chemiresistor to demonstrate that its response kinetics can be used to discriminate between analytes, even between those that have identical chemical affinities for the polymer phase of the sensor. The response kinetics is shown to be independent of the analyte concentration, and thus the magnitude of the sensor response, but is found to vary inversely with the analyte's saturation vapor pressure. Saturation vapor pressures often vary greatly from analyte to analyte, so analysis of the response kinetics offers a powerful method for obtaining analyte discrimination from a single sensor.

The mere exposure effect in the domain of haptics.

PubMed

Jakesch, Martina; Carbon, Claus-Christian

2012-01-01

Zajonc showed that the attitude towards stimuli that one had been previously exposed to is more positive than towards novel stimuli. This mere exposure effect (MEE) has been tested extensively using various visual stimuli. Research on the MEE is sparse, however, for other sensory modalities. We used objects of two material categories (stone and wood) and two complexity levels (simple and complex) to test the influence of exposure frequency (F0 = novel stimuli, F2 = stimuli exposed twice, F10 = stimuli exposed ten times) under two sensory modalities (haptics only and haptics & vision). Effects of exposure frequency were found for high complex stimuli with significantly increasing liking from F0 to F2 and F10, but only for the stone category. Analysis of "Need for Touch" data showed the MEE in participants with high need for touch, which suggests different sensitivity or saturation levels of MEE. This different sensitivity or saturation levels might also reflect the effects of expertise on the haptic evaluation of objects. It seems that haptic and cross-modal MEEs are influenced by factors similar to those in the visual domain indicating a common cognitive basis.

Application of laser therapy in the treatment of brain ischemia

NASA Astrophysics Data System (ADS)

Zalesskaya, G. A.; Nechipurenko, N. I.; Musienko, J. I.; Kuchinsky, A. V.

2007-06-01

Intravenous laser irradiation of blood (ILIB) by helium-neon laser (HNL) with λ=632.8 nm, 2.5-4.5 mW at the light guide outlet was employed to investigate ILIB influence on blood oxygen transport (BOT), hydro-ion balance for normal rabbits and after modeling of local ischemia of brain (LIB). Marked improvement of disturbances typical for ischemia was revealed for both hydro-ion balance characteristics and BOT parameters such as oxygen tension (p vO II), oxygen hemoglobin saturation (s vO II), p vO II of blood under its 50% saturation by O II (p50) and tendency was found to their normalization. To identify the molecular photoacceptors and the mechanisms of primary photoreactions the spectral data were used both in visible and infrared regions. On the basis of spectral analysis hemoglobin was discussed as a possible photoacceptor when blood is irradiated with HNL radiation. Variations in the redox properties of respiratory chain components were considered as primary mechanisms of light action on photoacceptor molecules that initiated a cascade of secondary reactions controlling cellular homeostasis parameters.

Structural Basis for Ligand Regulation of the Fatty Acid-binding Protein 5, Peroxisome Proliferator-activated Receptor β/δ (FABP5-PPARβ/δ) Signaling Pathway*

PubMed Central

Armstrong, Eric H.; Goswami, Devrishi; Griffin, Patrick R.; Noy, Noa; Ortlund, Eric A.

2014-01-01

Fatty acid-binding proteins (FABPs) are a widely expressed group of calycins that play a well established role in solubilizing cellular fatty acids. Recent studies, however, have recast FABPs as active participants in vital lipid-signaling pathways. FABP5, like its family members, displays a promiscuous ligand binding profile, capable of interacting with numerous long chain fatty acids of varying degrees of saturation. Certain “activating” fatty acids induce the protein's cytoplasmic to nuclear translocation, stimulating PPARβ/δ transactivation; however, the rules that govern this process remain unknown. Using a range of structural and biochemical techniques, we show that both linoleic and arachidonic acid elicit FABP5's translocation by permitting allosteric communication between the ligand-sensing β2 loop and a tertiary nuclear localization signal within the α-helical cap of the protein. Furthermore, we show that more saturated, nonactivating fatty acids inhibit nuclear localization signal formation by destabilizing this activation loop, thus implicating FABP5 specifically in cis-bonded, polyunsaturated fatty acid signaling. PMID:24692551

The effect of sampling techniques used in the multiconfigurational Ehrenfest method

NASA Astrophysics Data System (ADS)

Symonds, C.; Kattirtzi, J. A.; Shalashilin, D. V.

2018-05-01

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

The effect of sampling techniques used in the multiconfigurational Ehrenfest method.

PubMed

Symonds, C; Kattirtzi, J A; Shalashilin, D V

2018-05-14

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

Accurate energetics of small molecules containing third-row atoms Ga-Kr: A comparison of advanced ab initio and density functional theory

NASA Astrophysics Data System (ADS)

Yockel, Scott; Mintz, Benjamin; Wilson, Angela K.

2004-07-01

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets [cc-pVnZ and aug-cc-pVnZ, where n=D(2), T(3), Q(4), and 5] to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms. These molecules were taken from the Gaussian-2 (G2) extended test set for third-row atoms. Several different schemes were used to extrapolate the calculated energies to the complete basis set (CBS) limit for CCSD(T) and the Kohn-Sham (KS) limit for B3LYP. Zero point energy and spin orbital corrections were included in the results. Overall, CCSD(T) atomization energies, ionization energies, proton affinities, and electron affinities are in good agreement with experiment, within 1.1 kcal/mol when the CBS limit has been determined using a series of two basis sets of at least triple zeta quality. For B3LYP, the overall mean absolute deviation from experiment for the three properties and the series of molecules is more significant at the KS limit, within 2.3 and 2.6 kcal/mol for the cc-pVnZ and aug-cc-pVnZ basis set series, respectively.

Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

NASA Astrophysics Data System (ADS)

Lazariev, A.; Allouche, A.-R.; Aubert-Frécon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

2011-11-01

High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

Reproducibility of retinal vessel oxygen saturation measurements in healthy young subjects.

PubMed

Lasta, Michael; Palkovits, Stefan; Boltz, Agnes; Schmidl, Doreen; Kaya, Semira; Cherecheanu, Alina Popa; Garhöfer, Gerhard; Schmetterer, Leopold

2012-12-01

An adequate oxygenation and perfusion is essential for the function of the inner retina. Recently, several techniques for the measurement of retinal oxygen saturation became available. We set out to evaluate reproducibility of the measurements using a modified Retinal Vessel Analyzer. A total of 20 healthy female and male subjects aged between 18 and 35 years (22.9 ± 3.9; mean ± SD) were included. The measurement of retinal oxygen saturation with the retinal oximeter employed in this study is based on optical reflectometry using the different absorption characteristics of oxygenated and deoxygenated haemoglobin. The intraclass correlation coefficients and the coefficients of variation (CV) for test-retest, short-term as well as day-to-day measurements were calculated.   The intraclass correlation coefficients were between 0.91 and 0.94 for retinal branch arteries and between 0.84 and 0.88 for retinal branch veins. In retinal arteries, we calculated a test-retest CV of 3.24 ± 3.18% for oxygen saturation measurements. In retinal veins, data were slightly less reproducible with a CV of 4.92 ± 3.57%. Short-term reproducibility of both measurement cycles on each study day was in the same range (CV in retinal arteries: 2.91 ± 2.42% and CV in retinal veins: 4.76 ± 3.14%). The day-to-day coefficient of variation was slightly higher (CV in retinal arteries: 3.97 ± 2.87% and CV in retinal veins: 6.18 ± 3.36%). The reproducibility of haemoglobin oxygen saturation measurements using the retinal oximeter is acceptable. Further studies on the validity of the obtained results are, however, required. © 2012 The Authors. Acta Ophthalmologica © 2012 Acta Ophthalmologica Scandinavica Foundation.

Elevated Carboxyhaemoglobin Concentrations by Pulse CO-Oximetry is Associated with Severe Aluminium Phosphide Poisoning.

PubMed

Mashayekhian, Mohammad; Hassanian-Moghaddam, Hossein; Rahimi, Mitra; Zamani, Nasim; Aghabiklooei, Abbas; Shadnia, Shahin

2016-09-01

In pulse CO-oximetry of aluminium phosphide (ALP)-poisoned patients, we discovered that carboxyhaemoglobin (CO-Hb) level was elevated. We aimed to determine whether a higher CO level was detected in patients with severe ALP poisoning and if this could be used as a prognostic factor in these patients. In a prospective case-control study, 96 suspected cases of ALP poisoning were evaluated. In the ALP-poisoned group, demographic characteristics, gastric and exhalation silver nitrate test results, average CO-Hb saturation, methaemoglobin saturation, and blood pressure and blood gas analysis until death/discharge were recorded. Severely poisoned patients were defined as those with systolic blood pressure ≤80 mmHg, pH ≤7.2, or HCO3 ≤15 meq/L or those who died, while patients with minor poisoning were those without any of these signs/symptoms. A control group (37 patients) was taken from other medically ill patients to detect probable effects of hypotension and metabolic acidosis on CO-Hb and methaemoglobin saturations. Of 96 patients, 27 died and 37 fulfilled the criteria for severe poisoning. All patients with carbon monoxide saturation >18% met the criteria to be included in the severe poisoning group and all with a SpCO >25% died. Concerning all significant variables in univariate analysis of severe ALP toxicity, the only significant variable which could independently predict death was carbon monoxide saturation. Due to high mortality rate and need for intensive care support, early prediction of outcome is vital for choosing an appropriate setting (ICU or ordinary ward). CO-oximetry is a good diagnostic and prognostic factor in patients with ALP poisoning even before any clinical evidence of toxicity will develop. © 2016 Nordic Association for the Publication of BCPT (former Nordic Pharmacological Society).

Plasmonic nanoparticles embedded in single crystals synthesized by gold ion implantation for enhanced optical nonlinearity and efficient Q-switched lasing.

PubMed

Nie, W J; Zhang, Y X; Yu, H H; Li, R; He, R Y; Dong, N N; Wang, J; Hübner, R; Böttger, R; Zhou, S Q; Amekura, H; Chen, F

2018-03-01

We report on the synthesis of embedded gold (Au) nanoparticles (NPs) in Nd:YAG single crystals using ion implantation and subsequent thermal annealing. Both linear and nonlinear absorption of the Nd:YAG crystals have been enhanced significantly due to the embedded Au NPs, which is induced by the surface plasmon resonance (SPR) effect in the visible light wavelength band. Particularly, through a typical Z-scan system excited by a femtosecond laser at 515 nm within the SPR band, the nonlinear absorption coefficients of crystals with Au NPs have been observed to be nearly 5 orders of magnitude larger than that without Au NPs. This giant enhancement of nonlinear absorption properties is correlated with the saturable absorption (SA) effect, which is the basis of passive Q-switching or mode-locking for pulsed laser generation. In addition, the linear and nonlinear absorption enhancement could be tailored by varying the fluence of implanted Au + ions, corresponding to the NP size and concentration modulation. Finally, the Nd:YAG wafer with embedded Au NPs has been applied as a saturable absorber in a Pr:LuLiF 4 crystal laser cavity, and efficient pulsed laser generation at 639 nm has been realized, which presents superior performance to the MoS 2 saturable absorber based system. This work opens an avenue to enhance and modulate the nonlinearities of dielectrics by embedding plasmonic Au NPs for efficient pulsed laser operation.

A new parallel algorithm of MP2 energy calculations.

PubMed

Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

2006-03-01

A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors.

Efficient method for computing the maximum-likelihood quantum state from measurements with additive Gaussian noise.

PubMed

Smolin, John A; Gambetta, Jay M; Smith, Graeme

2012-02-17

We provide an efficient method for computing the maximum-likelihood mixed quantum state (with density matrix ρ) given a set of measurement outcomes in a complete orthonormal operator basis subject to Gaussian noise. Our method works by first changing basis yielding a candidate density matrix μ which may have nonphysical (negative) eigenvalues, and then finding the nearest physical state under the 2-norm. Our algorithm takes at worst O(d(4)) for the basis change plus O(d(3)) for finding ρ where d is the dimension of the quantum state. In the special case where the measurement basis is strings of Pauli operators, the basis change takes only O(d(3)) as well. The workhorse of the algorithm is a new linear-time method for finding the closest probability distribution (in Euclidean distance) to a set of real numbers summing to one.

A machine learning approach for efficient uncertainty quantification using multiscale methods

NASA Astrophysics Data System (ADS)

Chan, Shing; Elsheikh, Ahmed H.

2018-02-01

Several multiscale methods account for sub-grid scale features using coarse scale basis functions. For example, in the Multiscale Finite Volume method the coarse scale basis functions are obtained by solving a set of local problems over dual-grid cells. We introduce a data-driven approach for the estimation of these coarse scale basis functions. Specifically, we employ a neural network predictor fitted using a set of solution samples from which it learns to generate subsequent basis functions at a lower computational cost than solving the local problems. The computational advantage of this approach is realized for uncertainty quantification tasks where a large number of realizations has to be evaluated. We attribute the ability to learn these basis functions to the modularity of the local problems and the redundancy of the permeability patches between samples. The proposed method is evaluated on elliptic problems yielding very promising results.

Inversion of time-domain induced polarization data based on time-lapse concept

NASA Astrophysics Data System (ADS)

Kim, Bitnarae; Nam, Myung Jin; Kim, Hee Joon

2018-05-01

Induced polarization (IP) surveys, measuring overvoltage phenomena of the medium, are widely and increasingly performed not only for exploration of mineral resources but also for engineering applications. Among several IP survey methods such as time-domain, frequency-domain and spectral IP surveys, this study introduces a noble inversion method for time-domain IP data to recover the chargeability structure of target medium. The inversion method employs the concept of 4D inversion of time-lapse resistivity data sets, considering the fact that measured voltage in time-domain IP survey is distorted by IP effects to increase from the instantaneous voltage measured at the moment the source current injection starts. Even though the increase is saturated very fast, we can consider the saturated and instantaneous voltages as a time-lapse data set. The 4D inversion method is one of the most powerful method for inverting time-lapse resistivity data sets. Using the developed IP inversion algorithm, we invert not only synthetic but also field IP data to show the effectiveness of the proposed method by comparing the recovered chargeability models with those from linear inversion that was used for the inversion of the field data in a previous study. Numerical results confirm that the proposed inversion method generates reliable chargeability models even though the anomalous bodies have large IP effects.

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional coupled-cluster calculations with single, double and perturbative triple excitations [CCSD(T)]. The explicitly-correlated perturbation theory results were combined with CCSD(T) results and compared with literature data obtained by basis-set extrapolation.

The structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds.

PubMed

Flener-Lovitt, Charity; Woon, David E; Dunning, Thom H; Girolami, Gregory S

2010-02-04

Density functional theory and ab initio methods have been used to calculate the structures and energies of minima and transition states for the reactions of methane coordinated to a transition metal. The reactions studied are reversible C-H bond activation of the coordinated methane ligand to form a transition metal methyl hydride complex and dissociation of the coordinated methane ligand. The reaction sequence can be summarized as L(x)M(CH(3))H <==> L(x)M(CH(4)) <==> L(x)M + CH(4), where L(x)M is the osmium-containing fragment (C(5)H(5))Os(R(2)PCH(2)PR(2))(+) and R is H or CH(3). Three-center metal-carbon-hydrogen interactions play an important role in this system. Both basis sets and functionals have been benchmarked in this work, including new correlation consistent basis sets for a third transition series element, osmium. Double zeta quality correlation consistent basis sets yield energies close to those from calculations with quadruple-zeta basis sets, with variations that are smaller than the differences between functionals. The energies of important species on the potential energy surface, calculated by using 10 DFT functionals, are compared both to experimental values and to CCSD(T) single point calculations. Kohn-Sham natural bond orbital descriptions are used to understand the differences between functionals. Older functionals favor electrostatic interactions over weak donor-acceptor interactions and, therefore, are not particularly well suited for describing systems--such as sigma-complexes--in which the latter are dominant. Newer kinetic and dispersion-corrected functionals such as MPW1K and M05-2X provide significantly better descriptions of the bonding interactions, as judged by their ability to predict energies closer to CCSD(T) values. Kohn-Sham and natural bond orbitals are used to differentiate between bonding descriptions. Our evaluations of these basis sets and DFT functionals lead us to recommend the use of dispersion corrected functionals in conjunction with double-zeta or larger basis sets with polarization functions for calculations involving weak interactions, such as those found in sigma-complexes with transition metals.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

PubMed

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

Phase equilibrium in system Ti-Si-C-B and synthesis of MAX phase layers in vacuum under the influence of electron beam

NASA Astrophysics Data System (ADS)

Smirnyagina, N. N.; Khaltanova, V. M.; Dasheev, D. E.; Lapina, A. E.

2017-05-01

Composite layers on the basis of carbides and borides the titan and silicon on titanic alloy VТ-1 are generated at diffused saturation by electron beam treatment in vacuum. Formation in a composite of MAX phase Ti3SiC2 is shown. Thermodynamic research of phase equilibrium in systems Ti-Si-C and Ti-B-C in the conditions of high vacuum is executed. The thermodynamics, formation mechanisms of superfirm layers borides and carbides of the titan and silicon are investigated.

Thermodynamic modelling of phase equilibrium in system Ti-B-Si-C, synthesis and phases composition of borides and carbides layers on titanic alloyVT-1 at electron beam treatment in vacuum

NASA Astrophysics Data System (ADS)

Smirnyagina, N. N.; Khaltanova, V. M.; Lapina, A. E.; Dasheev, D. E.

2017-01-01

Composite layers on the basis of carbides and borides the titan and silicon on titanic alloy VT-1 are generated at diffused saturation in vacuum. Formation in a composite of MAX phase Ti3SiC2 is shown. Thermodynamic research of phase equilibrium in systems Ti-Si-C and Ti-B-C in the conditions of high vacuum is executed. The thermodynamics, formation mechanisms of superfirm layers borides and carbides of the titan and silicon are investigated.

Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5- a ]pyrazines as ATR Inhibitors

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

Barsanti, Paul A.; Aversa, Robert J.; Jin, Xianming

A saturation strategy focused on improving the selectivity and physicochemical properties of ATR inhibitor HTS hit 1 led to a novel series of highly potent and selective tetrahydropyrazolo[1,5-a]pyrazines. Use of PI3Kα mutants as ATR crystal structure surrogates was instrumental in providing cocrystal structures to guide the medicinal chemistry designs. Detailed DMPK studies involving cyanide and GSH as trapping agents during microsomal incubations, in addition to deuterium-labeled compounds as mechanistic probes uncovered the molecular basis for the observed CYP3A4 TDI in the series.

Melt-Vapor Phase Diagram of the Te-S System

NASA Astrophysics Data System (ADS)

Volodin, V. N.; Trebukhov, S. A.; Kenzhaliyev, B. K.; Nitsenko, A. V.; Burabaeva, N. M.

2018-03-01

The values of partial pressure of saturated vapor of the constituents of the Te-S system are determined from boiling points. The boundaries of the melt-vapor phase transition at atmospheric pressure and in vacuum of 2000 and 100 Pa are calculated on the basis of partial pressures. A phase diagram that includes vapor-liquid equilibrium fields whose boundaries allow us to assess the behavior of elements upon distillation fractioning is plotted. It is established that the separation of elements is possible at the first evaporation-condensation cycle. Complications can be caused by crystallization of a sulfur solid solution in tellurium.

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 1 2010-10-01 2010-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 47 Telecommunication 1 2012-10-01 2012-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...