Use of A-Train Aerosol Observations to Constrain Direct Aerosol Radiative Effects (DARE) Comparisons with Aerocom Models and Uncertainty Assessments

NASA Technical Reports Server (NTRS)

Redemann, J.; Shinozuka, Y.; Kacenelenbogen, M.; Segal-Rozenhaimer, M.; LeBlanc, S.; Vaughan, M.; Stier, P.; Schutgens, N.

2017-01-01

We describe a technique for combining multiple A-Train aerosol data sets, namely MODIS spectral AOD (aerosol optical depth), OMI AAOD (absorption aerosol optical depth) and CALIOP aerosol backscatter retrievals (hereafter referred to as MOC retrievals) to estimate full spectral sets of aerosol radiative properties, and ultimately to calculate the 3-D distribution of direct aerosol radiative effects (DARE). We present MOC results using almost two years of data collected in 2007 and 2008, and show comparisons of the aerosol radiative property estimates to collocated AERONET retrievals. Use of the MODIS Collection 6 AOD data derived with the dark target and deep blue algorithms has extended the coverage of the MOC retrievals towards higher latitudes. The MOC aerosol retrievals agree better with AERONET in terms of the single scattering albedo (ssa) at 441 nm than ssa calculated from OMI and MODIS data alone, indicating that CALIOP aerosol backscatter data contains information on aerosol absorption. We compare the spatio-temporal distribution of the MOC retrievals and MOC-based calculations of seasonal clear-sky DARE to values derived from four models that participated in the Phase II AeroCom model intercomparison initiative. Overall, the MOC-based calculations of clear-sky DARE at TOA over land are smaller (less negative) than previous model or observational estimates due to the inclusion of more absorbing aerosol retrievals over brighter surfaces, not previously available for observationally-based estimates of DARE. MOC-based DARE estimates at the surface over land and total (land and ocean) DARE estimates at TOA are in between previous model and observational results. Comparisons of seasonal aerosol property to AeroCom Phase II results show generally good agreement best agreement with forcing results at TOA is found with GMI-MerraV3. We discuss sampling issues that affect the comparisons and the major challenges in extending our clear-sky DARE results to all-sky conditions. We present estimates of clear-sky and all-sky DARE and show uncertainties that stem from the assumptions in the spatial extrapolation and accuracy of aerosol and cloud properties, in the diurnal evolution of these properties, and in the radiative transfer calculations.

How can activity-based costing methodology be performed as a powerful tool to calculate costs and secure appropriate patient care?

PubMed

Lin, Blossom Yen-Ju; Chao, Te-Hsin; Yao, Yuh; Tu, Shu-Min; Wu, Chun-Ching; Chern, Jin-Yuan; Chao, Shiu-Hsiung; Shaw, Keh-Yuong

2007-04-01

Previous studies have shown the advantages of using activity-based costing (ABC) methodology in the health care industry. The potential values of ABC methodology in health care are derived from the more accurate cost calculation compared to the traditional step-down costing, and the potentials to evaluate quality or effectiveness of health care based on health care activities. This project used ABC methodology to profile the cost structure of inpatients with surgical procedures at the Department of Colorectal Surgery in a public teaching hospital, and to identify the missing or inappropriate clinical procedures. We found that ABC methodology was able to accurately calculate costs and to identify several missing pre- and post-surgical nursing education activities in the course of treatment.

Validation of light water reactor calculation methods and JEF-1-based data libraries by TRX and BAPL critical experiments

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

Paratte, J.M.; Pelloni, S.; Grimm, P.

1991-04-01

This paper analyzes the capability of various code systems and JEF-1-based nuclear data libraries to compute light water reactor lattices by comparing calculations with results from thermal reactor benchmark experiments TRX and BAPL and with previously published values. With the JEF-1 evaluation, eigenvalues are generally well predicted within 8 mk (1 mk = 0.001) or less by all code systems, and all methods give reasonable results for the measured reaction rate ratios within, or not too far from, the experimental uncertainty.

78 FR 65653 - Proposed Data Collections Submitted for Public Comment and Recommendations

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-01

... nine minutes calculation is based on a previous timed pre-test with six volunteer audiologists. There... received needed hearing tests and follow up services after their hospital discharges. The 2011 national...

Electron-impact Ionization of P-like Ions Forming Si-like Ions

NASA Astrophysics Data System (ADS)

Kwon, D.-H.; Savin, D. W.

2014-03-01

We have calculated electron-impact ionization (EII) for P-like systems from P to Zn15 + forming Si-like ions. The work was performed using the flexible atomic code (FAC) which is based on a distorted-wave approximation. All 3l → nl' (n = 3-35) excitation-autoionization (EA) channels near the 3p direct ionization threshold and 2l → nl' (n = 3-10) EA channels at the higher energies are included. Close attention has been paid to the detailed branching ratios. Our calculated total EII cross sections are compared both with previous FAC calculations, which omitted many of these EA channels, and with the available experimental results. Moreover, for Fe11 +, we find that part of the remaining discrepancies between our calculations and recent measurements can be accounted for by the inclusion of the resonant excitation double autoionization process. Lastly, at the temperatures where each ion is predicted to peak in abundances in collisional ionization equilibrium, the Maxwellian rate coefficients derived from our calculations differ by 50%-7% from the previous FAC rate coefficients, with the difference decreasing with increasing charge.

Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

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

Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.

2014-08-01

The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an aminemore » tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.« less

Calculation of the force acting on a micro-sized particle with optical vortex array laser beam tweezers

NASA Astrophysics Data System (ADS)

Kuo, Chun-Fu; Chu, Shu-Chun

2013-03-01

Optical vortices possess several special properties, including carrying optical angular momentum (OAM) and exhibiting zero intensity. Vortex array laser beams have attracts many interests due to its special mesh field distributions, which show great potential in the application of multiple optical traps and dark optical traps. Previously study developed an Ince-Gaussian Mode (IGM)-based vortex array laser beam1. This study develops a simulation model based on the discrete dipole approximation (DDA) method for calculating the resultant force acting on a micro-sized spherical dielectric particle that situated at the beam waist of the IGM-based vortex array laser beams1.

A Web-based interface to calculate phonotactic probability for words and nonwords in English

PubMed Central

VITEVITCH, MICHAEL S.; LUCE, PAUL A.

2008-01-01

Phonotactic probability refers to the frequency with which phonological segments and sequences of phonological segments occur in words in a given language. We describe one method of estimating phonotactic probabilities based on words in American English. These estimates of phonotactic probability have been used in a number of previous studies and are now being made available to other researchers via a Web-based interface. Instructions for using the interface, as well as details regarding how the measures were derived, are provided in the present article. The Phonotactic Probability Calculator can be accessed at http://www.people.ku.edu/~mvitevit/PhonoProbHome.html. PMID:15641436

Green Infrastructure Tool | EPA Center for Exposure ...

EPA Pesticide Factsheets

2016-03-07

Units option added – SI or US units. Default option is US units Additional options added to FTABLE such as clear FTABLE Significant digits for FTABLE calculations is changed to 5 Previously a default Cd value was used for calculations (under-drain and riser) but now a user-defined value option is given Conversion options added wherever necessary Default values of suction head and hydraulic conductivity are changed based on units selected in infiltration panel Default values of Cd for riser orifice and under-drain textboxes is changed to 0.6. Previously a default increment value of 0.1 is used for all the channel panels but now user can specify the increment

Universal calculational recipe for solvent-mediated potential: based on a combination of integral equation theory and density functional theory

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2004-07-01

A universal formalism, which enables calculation of solvent-mediated potential (SMP) between two equal or non-equal solute particles with any shape immersed in solvent reservior consisting of atomic particle and/or polymer chain or their mixture, is proposed by importing a density functional theory externally into OZ equation systems. Only if size asymmetry of the solvent bath components is moderate, the present formalism can calculate the SMP in any complex fluids at the present development stage of statistical mechanics, and therefore avoids all of limitations of previous approaches for SMP. Preliminary calculation indicates the reliability of the present formalism.

Quantum molecular dynamics of warm dense iron and a five-phase equation of state

NASA Astrophysics Data System (ADS)

Sjostrom, Travis; Crockett, Scott

2018-05-01

Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7 -30 g/cm 3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014), 10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.

On the distortions in calculated GW parameters during slanted atmospheric soundings

NASA Astrophysics Data System (ADS)

de la Torre, Alejandro; Alexander, Peter; Schmidt, Torsten; Llamedo, Pablo; Hierro, Rodrigo

2018-03-01

The significant distortions introduced in the measured atmospheric gravity wavelengths by soundings other than those in vertical and horizontal directions, are discussed as a function of the elevation angle of the sounding path and the gravity wave aspect ratio. Under- or overestimation of real vertical wavelengths during the measurement process depends on the value of these two parameters. The consequences of these distortions on the calculation of the energy and the vertical flux of horizontal momentum are analyzed and discussed in the context of two experimental limb satellite setups: GPS-LEO radio occultations and TIMED/SABER ((Atmosphere using Broadband Emission Radiometry/Thermosphere-Ionosphere-Mesosphere-Energetics and Dynamics)) measurements. Possible discrepancies previously found between the momentum flux calculated from satellite temperature profiles, on site and from model simulations, may to a certain degree be attributed to these distortions. A recalculation of previous momentum flux climatologies based on these considerations seems to be a difficult goal.

NESSY: NLTE spectral synthesis code for solar and stellar atmospheres

NASA Astrophysics Data System (ADS)

Tagirov, R. V.; Shapiro, A. I.; Schmutz, W.

2017-07-01

Context. Physics-based models of solar and stellar magnetically-driven variability are based on the calculation of synthetic spectra for various surface magnetic features as well as quiet regions, which are a function of their position on the solar or stellar disc. Such calculations are performed with radiative transfer codes tailored for modeling broad spectral intervals. Aims: We aim to present the NLTE Spectral SYnthesis code (NESSY), which can be used for modeling of the entire (UV-visible-IR and radio) spectra of solar and stellar magnetic features and quiet regions. Methods: NESSY is a further development of the COde for Solar Irradiance (COSI), in which we have implemented an accelerated Λ-iteration (ALI) scheme for co-moving frame (CMF) line radiation transfer based on a new estimate of the local approximate Λ-operator. Results: We show that the new version of the code performs substantially faster than the previous one and yields a reliable calculation of the entire solar spectrum. This calculation is in a good agreement with the available observations.

SCOUP: a probabilistic model based on the Ornstein-Uhlenbeck process to analyze single-cell expression data during differentiation.

PubMed

Matsumoto, Hirotaka; Kiryu, Hisanori

2016-06-08

Single-cell technologies make it possible to quantify the comprehensive states of individual cells, and have the power to shed light on cellular differentiation in particular. Although several methods have been developed to fully analyze the single-cell expression data, there is still room for improvement in the analysis of differentiation. In this paper, we propose a novel method SCOUP to elucidate differentiation process. Unlike previous dimension reduction-based approaches, SCOUP describes the dynamics of gene expression throughout differentiation directly, including the degree of differentiation of a cell (in pseudo-time) and cell fate. SCOUP is superior to previous methods with respect to pseudo-time estimation, especially for single-cell RNA-seq. SCOUP also successfully estimates cell lineage more accurately than previous method, especially for cells at an early stage of bifurcation. In addition, SCOUP can be applied to various downstream analyses. As an example, we propose a novel correlation calculation method for elucidating regulatory relationships among genes. We apply this method to a single-cell RNA-seq data and detect a candidate of key regulator for differentiation and clusters in a correlation network which are not detected with conventional correlation analysis. We develop a stochastic process-based method SCOUP to analyze single-cell expression data throughout differentiation. SCOUP can estimate pseudo-time and cell lineage more accurately than previous methods. We also propose a novel correlation calculation method based on SCOUP. SCOUP is a promising approach for further single-cell analysis and available at https://github.com/hmatsu1226/SCOUP.

A comparison between plaque-based and vessel-based measurement for plaque component using volumetric intravascular ultrasound radiofrequency data analysis.

PubMed

Shin, Eun-Seok; Garcia-Garcia, Hector M; Garg, Scot; Serruys, Patrick W

2011-04-01

Although percent plaque components on plaque-based measurement have been used traditionally in previous studies, the impact of vessel-based measurement for percent plaque components have yet to be studied. The purpose of this study was therefore to correlate percent plaque components derived by plaque- and vessel-based measurement using intravascular ultrasound virtual histology (IVUS-VH). The patient cohort comprised of 206 patients with de novo coronary artery lesions who were imaged with IVUS-VH. Age ranged from 35 to 88 years old, and 124 patients were male. Whole pullback analysis was used to calculate plaque volume, vessel volume, and absolute and percent volumes of fibrous, fibrofatty, necrotic core, and dense calcium. The plaque and vessel volumes were well correlated (r = 0.893, P < 0.001). There was a strong correlation between percent plaque components volumes calculated by plaque and those calculated by vessel volumes (fibrous; r = 0.927, P < 0.001, fibrofatty; r = 0.972, P < 0.001, necrotic core; r = 0.964, P < 0.001, dense calcium; r = 0.980, P < 0.001,). Plaque and vessel volumes correlated well to the overall plaque burden. For percent plaque component volume, plaque-based measurement was also highly correlated with vessel-based measurement. Therefore, the percent plaque component volume calculated by vessel volume could be used instead of the conventional percent plaque component volume calculated by plaque volume.

A program for calculation of intrapulmonary shunts, blood-gas and acid-base values with a programmable calculator.

PubMed

Ruiz, B C; Tucker, W K; Kirby, R R

1975-01-01

With a desk-top, programmable calculator, it is now possible to do complex, previously time-consuming computations in the blood-gas laboratory. The authors have developed a program with the necessary algorithms for temperature correction of blood gases and calculation of acid-base variables and intrapulmonary shunt. It was necessary to develop formulas for the Po2 temperature-correction coefficient, the oxyhemoglobin-dissociation curve for adults (withe necessary adjustments for fetal blood), and changes in water vapor pressure due to variation in body temperature. Using this program in conjuction with a Monroe 1860-21 statistical programmable calculator, it is possible to temperature-correct pH,Pco2, and Po2. The machine will compute alveolar-arterial oxygen tension gradient, oxygen saturation (So2), oxygen content (Co2), actual HCO minus 3 and a modified base excess. If arterial blood and mixed venous blood are obtained, the calculator will print out intrapulmonary shunt data (Qs/Qt) and arteriovenous oxygen differences (a minus vDo2). There also is a formula to compute P50 if pH,Pco2,Po2, and measured So2 from two samples of tonometered blood (one above 50 per cent and one below 50 per cent saturation) are put into the calculator.

Self-organized ferromagnetic nanowires in MgO-based magnetic tunnel junctions

NASA Astrophysics Data System (ADS)

Seike, Masayoshi; Fukushima, Tetsuya; Sato, Kazunori; Katayama-Yoshida, Hiroshi

2013-08-01

The focus of this study is to examine the distribution of defects and defect-induced properties in MgO-based magnetic tunnel junctions (MTJs). To this end, first-principles calculations were performed to estimate the electronic structures and total energies of MgO with various defects by using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. From connections drawn between the calculated results and previously reported experimental data, we propose that self-organized ferromagnetic nanowires of magnesium vacancies can be formed in MgO-based MTJs. This self-organization may provide the foundation for a comprehensive understanding of the conductivity, tunnel barriers and quantum oscillations of MgO-based MTJs. Further experimental verification is needed before firm conclusions can be drawn.

Development of an interactive GIS based work zone traffic control tool.

DOT National Transportation Integrated Search

2013-08-01

The purpose of this study was to include consideration for intersections into the previously created GIS traffic control planning tool. Available data for making intersection control calculations were collected and integrated into the design of the t...

Probability calculations for three-part mineral resource assessments

USGS Publications Warehouse

Ellefsen, Karl J.

2017-06-27

Three-part mineral resource assessment is a methodology for predicting, in a specified geographic region, both the number of undiscovered mineral deposits and the amount of mineral resources in those deposits. These predictions are based on probability calculations that are performed with computer software that is newly implemented. Compared to the previous implementation, the new implementation includes new features for the probability calculations themselves and for checks of those calculations. The development of the new implementation lead to a new understanding of the probability calculations, namely the assumptions inherent in the probability calculations. Several assumptions strongly affect the mineral resource predictions, so it is crucial that they are checked during an assessment. The evaluation of the new implementation leads to new findings about the probability calculations,namely findings regarding the precision of the computations,the computation time, and the sensitivity of the calculation results to the input.

Electron-impact ionization of P-like ions forming Si-like ions

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

Kwon, D.-H.; Savin, D. W., E-mail: hkwon@kaeri.re.kr

2014-03-20

We have calculated electron-impact ionization (EII) for P-like systems from P to Zn{sup 15+} forming Si-like ions. The work was performed using the flexible atomic code (FAC) which is based on a distorted-wave approximation. All 3ℓ → nℓ' (n = 3-35) excitation-autoionization (EA) channels near the 3p direct ionization threshold and 2ℓ → nℓ' (n = 3-10) EA channels at the higher energies are included. Close attention has been paid to the detailed branching ratios. Our calculated total EII cross sections are compared both with previous FAC calculations, which omitted many of these EA channels, and with the available experimentalmore » results. Moreover, for Fe{sup 11+}, we find that part of the remaining discrepancies between our calculations and recent measurements can be accounted for by the inclusion of the resonant excitation double autoionization process. Lastly, at the temperatures where each ion is predicted to peak in abundances in collisional ionization equilibrium, the Maxwellian rate coefficients derived from our calculations differ by 50%-7% from the previous FAC rate coefficients, with the difference decreasing with increasing charge.« less

Effects of a spin-flavour-dependent interaction on light-flavoured baryon helicity amplitudes

NASA Astrophysics Data System (ADS)

Ronniger, Michael; Metsch, Bernard Ch.

2013-01-01

This paper is a continuation of a previous work about the effects of a phenomenological flavour-dependent force in a relativistically covariant constituent quark model based on the Salpeter equation on the structure of light-flavoured baryon resonances. Here the longitudinal and transverse helicity amplitudes as studied experimentally in the electro-excitation of nucleon- and Δ-resonances are calculated. In particular the amplitudes for the excitation of three- and four-star resonances as calculated in a previous model A are compared to those of the novel model C as well as to existing and partially new experimental data such as, e.g., determined by the CB-ELSA Collaboration. A brief discussion on some improvements to model C is given after the introduction.

Nuclear-size correction to the Lamb shift of one-electron atoms

NASA Astrophysics Data System (ADS)

Yerokhin, Vladimir A.

2011-01-01

The nuclear-size effect on the one-loop self-energy and vacuum polarization is evaluated for the 1s, 2s, 3s, 2p1/2, and 2p3/2 states of hydrogen-like ions. The calculation is performed to all orders in the nuclear binding strength parameter Zα. Detailed comparison is made with previous all-order calculations and calculations based on the expansion in the parameter Zα. Extrapolation of the all-order numerical results obtained toward Z=1 provides results for the radiative nuclear-size effect on the hydrogen Lamb shift.

Chemical shifts of diamagnetic azafullerenes: (C 59N) 2 and C 59HN

NASA Astrophysics Data System (ADS)

Bühl, Michael; Curioni, Alessandro; Andreoni, Wanda

1997-08-01

13C and 15N chemical shifts have been calculated for the azafullerenes (C 59N) 2 and C 59HN using the GIAO (gauge including atomic orbitals)-SCF method based on the geometry obtained with the density functional theory BLYP scheme Our results are in good agreement with experimental data, in particular, for the "anomalous" shift of the saturated carbon. Combined with previous calculations of the structural stability and electronic as well as vibrational properties, the present findings confirm the calculated structures for both molecules and establish the [6,6]-closed configuration for the dimer.

Generalized method calculating the effective diffusion coefficient in periodic channels.

PubMed

Kalinay, Pavol

2015-01-07

The method calculating the effective diffusion coefficient in an arbitrary periodic two-dimensional channel, presented in our previous paper [P. Kalinay, J. Chem. Phys. 141, 144101 (2014)], is generalized to 3D channels of cylindrical symmetry, as well as to 2D or 3D channels with particles driven by a constant longitudinal external driving force. The next possible extensions are also indicated. The former calculation was based on calculus in the complex plane, suitable for the stationary diffusion in 2D domains. The method is reformulated here using standard tools of functional analysis, enabling the generalization.

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems.

PubMed

Ramos, Pablo; Pavanello, Michele

2014-06-10

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear dynamics on one side and poor quality of the parameters needed by model Hamiltonians and nonadiabatic dynamics alike (such as couplings and site energies) on the other are the two main difficulties for an appropriate description of the charge transfer phenomena. In this work, we present an application of a previously benchmarked and linear-scaling subsystem density functional theory (DFT) method for the calculation of couplings, site energies, and superexchange decay factors (β) of several biological donor-acceptor dyads, as well as double stranded DNA oligomers composed of up to five base pairs. The calculations are all-electron and provide a clear view of the role of the environment on superexchange couplings in DNA-they follow experimental trends and confirm previous semiempirical calculations. The subsystem DFT method is proven to be an excellent tool for long-range, bridge-mediated coupling and site energy calculations of embedded molecular systems.

Pressure algorithm for elliptic flow calculations with the PDF method

NASA Technical Reports Server (NTRS)

Anand, M. S.; Pope, S. B.; Mongia, H. C.

1991-01-01

An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

Considering Spine Surgery: A Web-Based Calculator for Communicating Estimates of Personalized Treatment Outcomes.

PubMed

Moulton, Haley; Tosteson, Tor D; Zhao, Wenyan; Pearson, Loretta; Mycek, Kristina; Scherer, Emily; Weinstein, James N; Pearson, Adam; Abdu, William; Schwarz, Susan; Kelly, Michael; McGuire, Kevin; Milam, Alden; Lurie, Jon D

2018-06-05

Prospective evaluation of an informational web-based calculator for communicating estimates of personalized treatment outcomes. To evaluate the usability, effectiveness in communicating benefits and risks, and impact on decision quality of a calculator tool for patients with intervertebral disc herniations, spinal stenosis, and degenerative spondylolisthesis who are deciding between surgical and non-surgical treatments. The decision to have back surgery is preference-sensitive and warrants shared decision-making. However, more patient-specific, individualized tools for presenting clinical evidence on treatment outcomes are needed. Using Spine Patient Outcomes Research Trial (SPORT) data, prediction models were designed and integrated into a web-based calculator tool: http://spinesurgerycalc.dartmouth.edu/calc/. Consumer Reports subscribers with back-related pain were invited to use the calculator via email, and patient participants were recruited to use the calculator in a prospective manner following an initial appointment at participating spine centers. Participants completed questionnaires before and after using the calculator. We randomly assigned previously validated questions that tested knowledge about the treatment options to be asked either before or after viewing the calculator. 1,256 Consumer Reports subscribers and 68 patient participants completed the calculator and questionnaires. Knowledge scores were higher in the post-calculator group compared to the pre-calculator group, indicating that calculator usage successfully informed users. Decisional conflict was lower when measured following calculator use, suggesting the calculator was beneficial in the decision-making process. Participants generally found the tool helpful and easy to use. While the calculator is not a comprehensive decision aid, it does focus on communicating individualized risks and benefits for treatment options. Moreover, it appears to be helpful in achieving the goals of more traditional shared decision-making tools. It not only improved knowledge scores but also improved other aspects of decision quality.

Using Clinical Data Standards to Measure Quality: A New Approach.

PubMed

D'Amore, John D; Li, Chun; McCrary, Laura; Niloff, Jonathan M; Sittig, Dean F; McCoy, Allison B; Wright, Adam

2018-04-01

 Value-based payment for care requires the consistent, objective calculation of care quality. Previous initiatives to calculate ambulatory quality measures have relied on billing data or individual electronic health records (EHRs) to calculate and report performance. New methods for quality measure calculation promoted by federal regulations allow qualified clinical data registries to report quality outcomes based on data aggregated across facilities and EHRs using interoperability standards.  This research evaluates the use of clinical document interchange standards as the basis for quality measurement.  Using data on 1,100 patients from 11 ambulatory care facilities and 5 different EHRs, challenges to quality measurement are identified and addressed for 17 certified quality measures.  Iterative solutions were identified for 14 measures that improved patient inclusion and measure calculation accuracy. Findings validate this approach to improving measure accuracy while maintaining measure certification.  Organizations that report care quality should be aware of how identified issues affect quality measure selection and calculation. Quality measure authors should consider increasing real-world validation and the consistency of measure logic in respect to issues identified in this research. Schattauer GmbH Stuttgart.

Semiautomated skeletonization of the pulmonary arterial tree in micro-CT images

NASA Astrophysics Data System (ADS)

Hanger, Christopher C.; Haworth, Steven T.; Molthen, Robert C.; Dawson, Christopher A.

2001-05-01

We present a simple and robust approach that utilizes planar images at different angular rotations combined with unfiltered back-projection to locate the central axes of the pulmonary arterial tree. Three-dimensional points are selected interactively by the user. The computer calculates a sub- volume unfiltered back-projection orthogonal to the vector connecting the two points and centered on the first point. Because more x-rays are absorbed at the thickest portion of the vessel, in the unfiltered back-projection, the darkest pixel is assumed to be the center of the vessel. The computer replaces this point with the newly computer-calculated point. A second back-projection is calculated around the original point orthogonal to a vector connecting the newly-calculated first point and user-determined second point. The darkest pixel within the reconstruction is determined. The computer then replaces the second point with the XYZ coordinates of the darkest pixel within this second reconstruction. Following a vector based on a moving average of previously determined 3- dimensional points along the vessel's axis, the computer continues this skeletonization process until stopped by the user. The computer estimates the vessel diameter along the set of previously determined points using a method similar to the full width-half max algorithm. On all subsequent vessels, the process works the same way except that at each point, distances between the current point and all previously determined points along different vessels are determined. If the difference is less than the previously estimated diameter, the vessels are assumed to branch. This user/computer interaction continues until the vascular tree has been skeletonized.

Validation of an online risk calculator for the prediction of anastomotic leak after colon cancer surgery and preliminary exploration of artificial intelligence-based analytics.

PubMed

Sammour, T; Cohen, L; Karunatillake, A I; Lewis, M; Lawrence, M J; Hunter, A; Moore, J W; Thomas, M L

2017-11-01

Recently published data support the use of a web-based risk calculator ( www.anastomoticleak.com ) for the prediction of anastomotic leak after colectomy. The aim of this study was to externally validate this calculator on a larger dataset. Consecutive adult patients undergoing elective or emergency colectomy for colon cancer at a single institution over a 9-year period were identified using the Binational Colorectal Cancer Audit database. Patients with a rectosigmoid cancer, an R2 resection, or a diverting ostomy were excluded. The primary outcome was anastomotic leak within 90 days as defined by previously published criteria. Area under receiver operating characteristic curve (AUROC) was derived and compared with that of the American College of Surgeons National Surgical Quality Improvement Program ® (ACS NSQIP) calculator and the colon leakage score (CLS) calculator for left colectomy. Commercially available artificial intelligence-based analytics software was used to further interrogate the prediction algorithm. A total of 626 patients were identified. Four hundred and fifty-six patients met the inclusion criteria, and 402 had complete data available for all the calculator variables (126 had a left colectomy). Laparoscopic surgery was performed in 39.6% and emergency surgery in 14.7%. The anastomotic leak rate was 7.2%, with 31.0% requiring reoperation. The anastomoticleak.com calculator was significantly predictive of leak and performed better than the ACS NSQIP calculator (AUROC 0.73 vs 0.58) and the CLS calculator (AUROC 0.96 vs 0.80) for left colectomy. Artificial intelligence-predictive analysis supported these findings and identified an improved prediction model. The anastomotic leak risk calculator is significantly predictive of anastomotic leak after colon cancer resection. Wider investigation of artificial intelligence-based analytics for risk prediction is warranted.

Dose and detectability for a cone-beam C-arm CT system revisited

PubMed Central

Ganguly, Arundhuti; Yoon, Sungwon; Fahrig, Rebecca

2010-01-01

Purpose: The authors had previously published measurements of the detectability of disk-shaped contrast objects in images obtained from a C-arm CT system. A simple approach based on Rose’s criterion was used to scale the date, assuming the threshold for the smallest diameter detected should be inversely proportional to (dose)1∕2. A more detailed analysis based on recent theoretical modeling of C-arm CT images is presented in this work. Methods: The signal and noise propagations in a C-arm based CT system have been formulated by other authors using cascaded systems analysis. They established a relationship between detectability and the noise equivalent quanta. Based on this model, the authors obtained a relation between x-ray dose and the diameter of the smallest disks detected. A closed form solution was established by assuming no rebinning and no resampling of data, with low additive noise and using a ramp filter. For the case when no such assumptions were made, a numerically calculated solution using previously reported imaging and reconstruction parameters was obtained. The detection probabilities for a range of dose and kVp values had been measured previously. These probabilities were normalized to a single dose of 56.6 mGy using the Rose-criteria-based relation to obtain a universal curve. Normalizations based on the new numerically calculated relationship were compared to the measured results. Results: The theoretical and numerical calculations have similar results and predict the detected diameter size to be inversely proportional to (dose)1∕3 and (dose)1∕2.8, respectively. The normalized experimental curves and the associated universal plot using the new relation were not significantly different from those obtained using the Rose-criterion-based normalization. Conclusions: From numerical simulations, the authors found that the diameter of detected disks depends inversely on the cube root of the dose. For observer studies for disks larger than 4 mm, the cube root as well as square root relations appear to give similar results when used for normalization. PMID:20527560

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

The influence of chemical mechanisms on PDF calculations of non-premixed turbulent flames

NASA Astrophysics Data System (ADS)

Pope, Stephen B.

2005-11-01

A series of calculations is reported of the Barlow & Frank non-premixed piloted jet flames D, E and F, with the aim of determining the level of description of the chemistry necessary to account accurately for the turbulence-chemistry interactions observed in these flames. The calculations are based on the modeled transport equation for the joint probability density function of velocity, turbulence frequency and composition (enthalpy and species mass fractions). Seven chemical mechanisms for methane are investigated, ranging from a five-step reduced mechanism to the 53-species GRI 3.0 mechanism. The results show that, for C-H-O species, accurate results are obtained with the GRI 2.11 and GRI 3.0 mechanisms, as well as with 12 and 15-step reduced mechanisms based on GRI 2.11. But significantly inaccurate calculations result from use of the 5-step reduced mechanism (based on GRI 2.11), and from two different 16-species skeletal mechanisms. As has previously been observed, GRI 3.0 over-predicts NO by up to a factor of two; whereas NO is calculated reasonably accurately by GRI 2.11 and the 15-step reduced mechanism.

Isentropic calculation for thermodynamic properties of polarized liquid 3He by considering the effect of spin-dependent correlation function

NASA Astrophysics Data System (ADS)

Bordbar, G. H.; Hosseini, S.; Poostforush, A.

2017-05-01

Correlations in quantum fluids such as liquid 3He continue to be of high interest to scientists. Based on this prospect, the present work is devoted to study the effects of spin-spin correlation function on the thermodynamic properties of polarized liquid 3He such as pressure, velocity of sound, adiabatic index and adiabatic compressibility along different isentropic paths, using the Lennard-Jones potential and employing the variational approach based on cluster expansion of the energy functional. The inclusion of this correlation improves our previous calculations and leads to good agreements with experimental results.

Migration of Dust Particles and Their Collisions with the Terrestrial Planets

NASA Technical Reports Server (NTRS)

Ipatov, S. I.; Mather, J. C.

2004-01-01

Our review of previously published papers on dust migration can be found in [1], where we also present different distributions of migrating dust particles. We considered a different set of initial orbits for the dust particles than those in the previous papers. Below we pay the main attention to the collisional probabilities of migrating dust particles with the planets based on a set of orbital elements during their evolution. Such probabilities were not calculated earlier.

Self-Organized Defects of Half-Metallic Nanowires in MgO-Based Magnetic Tunnel Junctions

NASA Astrophysics Data System (ADS)

Seike, Masayoshi; Fukushima, Tetsuya; Sato, Kazunori; Katayama-Yoshida, Hiroshi

2013-03-01

The purpose of this study is to examine the possibility of self-organization of defects and defect-induced properties in MgO-based magnetic tunnel junctions (MTJs). Using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, first-principles calculations were performed to estimate the electronic structures and total energies of MgO with various defects. From our thorough evaluation of the calculated results and previously reported experimental data, we propose that self-organized half-metallic nanowires of magnesium vacancies can be formed in MgO-based MTJs. This self-organization may provide the foundation for a comprehensive understanding of the conductivity, tunnel barriers and quantum oscillations of MgO-based MTJs. Further experimental verification is needed before firm conclusions can be drawn.

GPU-Q-J, a fast method for calculating root mean square deviation (RMSD) after optimal superposition

PubMed Central

2011-01-01

Background Calculation of the root mean square deviation (RMSD) between the atomic coordinates of two optimally superposed structures is a basic component of structural comparison techniques. We describe a quaternion based method, GPU-Q-J, that is stable with single precision calculations and suitable for graphics processor units (GPUs). The application was implemented on an ATI 4770 graphics card in C/C++ and Brook+ in Linux where it was 260 to 760 times faster than existing unoptimized CPU methods. Source code is available from the Compbio website http://software.compbio.washington.edu/misc/downloads/st_gpu_fit/ or from the author LHH. Findings The Nutritious Rice for the World Project (NRW) on World Community Grid predicted de novo, the structures of over 62,000 small proteins and protein domains returning a total of 10 billion candidate structures. Clustering ensembles of structures on this scale requires calculation of large similarity matrices consisting of RMSDs between each pair of structures in the set. As a real-world test, we calculated the matrices for 6 different ensembles from NRW. The GPU method was 260 times faster that the fastest existing CPU based method and over 500 times faster than the method that had been previously used. Conclusions GPU-Q-J is a significant advance over previous CPU methods. It relieves a major bottleneck in the clustering of large numbers of structures for NRW. It also has applications in structure comparison methods that involve multiple superposition and RMSD determination steps, particularly when such methods are applied on a proteome and genome wide scale. PMID:21453553

Improved Optical Fiber Chemical Sensors

NASA Technical Reports Server (NTRS)

Egalon, Claudio O.; Rogowski, Robert S.

1994-01-01

Calculations, based on exact theory of optical fiber, have shown how to increase optical efficiency sensitivity of active-core, step-index-profile optical-fiber fluorosensor. Calculations result of efforts to improve efficiency of optical-fiber chemical sensor of previous concept described in "Making Optical-Fiber Chemical Sensors More Sensitive" (LAR-14525). Optical fiber chemical detector of enhanced sensitivity made in several configurations. Portion of fluorescence or chemiluminescence generated in core, and launched directly into bound electromagnetic modes that propagate along core to photodetector.

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

NASA Astrophysics Data System (ADS)

Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

2015-06-01

The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

Solutions of the heat conduction equation in multilayers for photothermal deflection experiments

NASA Technical Reports Server (NTRS)

Mcgahan, William A.; Cole, K. D.

1992-01-01

Analytical expressions for temperature and laser beam deflection in multilayer medium is derived using Green function techniques. The approach is based on calculation of the normal component of heat fluxes across the boundaries, from which either the beam deflections or the temperature anywhere in space can be found. A general expression for the measured signals for the case of four-quadrant detection is also presented and compared with previous calculations of detector response for finite probe beams.

Real-time generation of infrared ocean scene based on GPU

NASA Astrophysics Data System (ADS)

Jiang, Zhaoyi; Wang, Xun; Lin, Yun; Jin, Jianqiu

2007-12-01

Infrared (IR) image synthesis for ocean scene has become more and more important nowadays, especially for remote sensing and military application. Although a number of works present ready-to-use simulations, those techniques cover only a few possible ways of water interacting with the environment. And the detail calculation of ocean temperature is rarely considered by previous investigators. With the advance of programmable features of graphic card, many algorithms previously limited to offline processing have become feasible for real-time usage. In this paper, we propose an efficient algorithm for real-time rendering of infrared ocean scene using the newest features of programmable graphics processors (GPU). It differs from previous works in three aspects: adaptive GPU-based ocean surface tessellation, sophisticated balance equation of thermal balance for ocean surface, and GPU-based rendering for infrared ocean scene. Finally some results of infrared image are shown, which are in good accordance with real images.

Monte Carlo simulations within avalanche rescue

NASA Astrophysics Data System (ADS)

Reiweger, Ingrid; Genswein, Manuel; Schweizer, Jürg

2016-04-01

Refining concepts for avalanche rescue involves calculating suitable settings for rescue strategies such as an adequate probing depth for probe line searches or an optimal time for performing resuscitation for a recovered avalanche victim in case of additional burials. In the latter case, treatment decisions have to be made in the context of triage. However, given the low number of incidents it is rarely possible to derive quantitative criteria based on historical statistics in the context of evidence-based medicine. For these rare, but complex rescue scenarios, most of the associated concepts, theories, and processes involve a number of unknown "random" parameters which have to be estimated in order to calculate anything quantitatively. An obvious approach for incorporating a number of random variables and their distributions into a calculation is to perform a Monte Carlo (MC) simulation. We here present Monte Carlo simulations for calculating the most suitable probing depth for probe line searches depending on search area and an optimal resuscitation time in case of multiple avalanche burials. The MC approach reveals, e.g., new optimized values for the duration of resuscitation that differ from previous, mainly case-based assumptions.

Second-order many-body perturbation study of ice Ih

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

He, Xiao; Sode, Olaseni; Xantheas, Sotiris S.

2012-11-28

Ice Ih is arguably the most important molecular crystal in nature, yet our understanding of its structural and dynamical properties is still incomplete. To explain the origin of two peaks in the hydrogen-bond-stretching region of the inelastic neutron scattering (INS) spectra, the existence of two types of hydrogen bonds with strengths differing by a factor of two was previously hypothesized. We present first-principles calculations based on diagrammatic many-body perturbation theory of the structures and vibrational spectra of ice Ih, which suggest that the observed spectral features arise from the directionality or anisotropy of the hydrogen-bond stretching vibrations rather than theirmore » vastly different force constants, disproving the previous hypothesis. Our calculations also reproduce the infrared and Raman spectra, the variation of INS spectra with deuterium concentration, and the anomaly of heat capacities at low temperatures, together rendering our calculations a paradigm for "crystals from first principles" as envisioned by Maddox.« less

Image watermarking capacity analysis based on Hopfield neural network

NASA Astrophysics Data System (ADS)

Zhang, Fan; Zhang, Hongbin

2004-11-01

In watermarking schemes, watermarking can be viewed as a form of communication problems. Almost all of previous works on image watermarking capacity are based on information theory, using Shannon formula to calculate the capacity of watermarking. In this paper, we present a blind watermarking algorithm using Hopfield neural network, and analyze watermarking capacity based on neural network. In our watermarking algorithm, watermarking capacity is decided by attraction basin of associative memory.

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method.

PubMed

Kanazawa, Yuki; Ehara, Masahiro; Sommerfeld, Thomas

2016-03-10

Low-lying π* resonance states of DNA and RNA bases have been investigated by the recently developed projected complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method using a smooth Voronoi potential as CAP. In spite of the challenging CAP applications to higher resonance states of molecules of this size, the present calculations reproduce resonance positions observed by electron transmission spectra (ETS) provided the anticipated deviations due to vibronic effects and limited basis sets are taken into account. Moreover, for the standard nucleobases, the calculated positions and widths qualitatively agree with those obtained in previous electron scattering calculations. For guanine, both keto and enol forms were examined, and the calculated values of the keto form agree clearly better with the experimental findings. In addition to these standard bases, three modified forms of cytosine, which serve as epigenetic or biomarkers, were investigated: formylcytosine, methylcytosine, and chlorocytosine. Last, a strong correlation between the computed positions and the observed ETS values is demonstrated, clearly suggesting that the present computational protocol should be useful for predicting the π* resonances of congeners of DNA and RNA bases.

A chirality-based metrics for free-energy calculations in biomolecular systems.

PubMed

Pietropaolo, Adriana; Branduardi, Davide; Bonomi, Massimiliano; Parrinello, Michele

2011-09-01

In this work, we exploit the chirality index introduced in (Pietropaolo et al., Proteins 2008, 70, 667) as an effective descriptor of the secondary structure of proteins to explore their complex free-energy landscape. We use the chirality index as an alternative metrics in the path collective variables (PCVs) framework and we show in the prototypical case of the C-terminal domain of immunoglobulin binding protein GB1 that relevant configurations can be efficiently sampled in combination with well-tempered metadynamics. While the projections of the configurations found onto a variety of different descriptors are fully consistent with previously reported calculations, this approach provides a unifying perspective of the folding mechanism which was not possible using metadynamics with the previous formulation of PCVs. Copyright © 2011 Wiley Periodicals, Inc.

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].

PubMed

Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios G; Minenkov, Yury; Cavallo, Luigi; Neese, Frank

2018-01-07

In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T 0 ) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T 0 ) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T 0 ) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T 0 ) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T 0 ) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T 0 ) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T 0 ), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)

NASA Astrophysics Data System (ADS)

Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios G.; Minenkov, Yury; Cavallo, Luigi; Neese, Frank

2018-01-01

In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).

A non-stationary cost-benefit based bivariate extreme flood estimation approach

NASA Astrophysics Data System (ADS)

Qi, Wei; Liu, Junguo

2018-02-01

Cost-benefit analysis and flood frequency analysis have been integrated into a comprehensive framework to estimate cost effective design values. However, previous cost-benefit based extreme flood estimation is based on stationary assumptions and analyze dependent flood variables separately. A Non-Stationary Cost-Benefit based bivariate design flood estimation (NSCOBE) approach is developed in this study to investigate influence of non-stationarities in both the dependence of flood variables and the marginal distributions on extreme flood estimation. The dependence is modeled utilizing copula functions. Previous design flood selection criteria are not suitable for NSCOBE since they ignore time changing dependence of flood variables. Therefore, a risk calculation approach is proposed based on non-stationarities in both marginal probability distributions and copula functions. A case study with 54-year observed data is utilized to illustrate the application of NSCOBE. Results show NSCOBE can effectively integrate non-stationarities in both copula functions and marginal distributions into cost-benefit based design flood estimation. It is also found that there is a trade-off between maximum probability of exceedance calculated from copula functions and marginal distributions. This study for the first time provides a new approach towards a better understanding of influence of non-stationarities in both copula functions and marginal distributions on extreme flood estimation, and could be beneficial to cost-benefit based non-stationary bivariate design flood estimation across the world.

Theoretical study of the A prime 5Sigma(+)g and C double prime 5Pi u states of N2 - Implications for the N2 afterglow

NASA Technical Reports Server (NTRS)

Partridge, Harry; Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Schwenke, David W.

1988-01-01

Theoretical spectroscopic constants are reported for the A prime 5Sigma(+)g and C double prime 5Pi u states of N2 based on CASSCF/MRCI calculations using large ANO Gaussian basis sets. The calculated A prime Sigma(+)g potential differs qualitatively from previous calculations in that the inner well is significantly deeper (De = 3450/cm). This deeper well provides considerable support for the suggestion of Berkowitz et al. (1956) that A prime 5Sigma(+)g is the primary precursor state involved in the yellow Lewis-Rayleigh afterglow of N2.

New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation

NASA Astrophysics Data System (ADS)

Yamashita, Koichi; Morokuma, Keiji; Le Quéré, Frederic; Leforestier, Claude

1992-04-01

New ab initio potential energy surfaces (PESs) of the ground and B ( 1B 2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obtained to be 0.88 and 1.34 eV, respectively, in better agreement with the experimental values than the previous calculation. The photodissociation autocorrelation function, calculated on the new B PES, based on exact three-dimensional quantum dynamics, reproduces well the main recurrence feature extracted from the experimental spectra.

Zone plate method for electronic holographic display using resolution redistribution technique.

PubMed

Takaki, Yasuhiro; Nakamura, Junya

2011-07-18

The resolution redistribution (RR) technique can increase the horizontal viewing-zone angle and screen size of electronic holographic display. The present study developed a zone plate method that would reduce hologram calculation time for the RR technique. This method enables calculation of an image displayed on a spatial light modulator by performing additions of the zone plates, while the previous calculation method required performing the Fourier transform twice. The derivation and modeling of the zone plate are shown. In addition, the look-up table approach was introduced for further reduction in computation time. Experimental verification using a holographic display module based on the RR technique is presented.

An efficient parallel algorithm for the calculation of canonical MP2 energies.

PubMed

Baker, Jon; Pulay, Peter

2002-09-01

We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

Hypergraph partitioning implementation for parallelizing matrix-vector multiplication using CUDA GPU-based parallel computing

NASA Astrophysics Data System (ADS)

Murni, Bustamam, A.; Ernastuti, Handhika, T.; Kerami, D.

2017-07-01

Calculation of the matrix-vector multiplication in the real-world problems often involves large matrix with arbitrary size. Therefore, parallelization is needed to speed up the calculation process that usually takes a long time. Graph partitioning techniques that have been discussed in the previous studies cannot be used to complete the parallelized calculation of matrix-vector multiplication with arbitrary size. This is due to the assumption of graph partitioning techniques that can only solve the square and symmetric matrix. Hypergraph partitioning techniques will overcome the shortcomings of the graph partitioning technique. This paper addresses the efficient parallelization of matrix-vector multiplication through hypergraph partitioning techniques using CUDA GPU-based parallel computing. CUDA (compute unified device architecture) is a parallel computing platform and programming model that was created by NVIDIA and implemented by the GPU (graphics processing unit).

Nonlinear calculations of the time evolution of black hole accretion disks

NASA Technical Reports Server (NTRS)

Luo, C.

1994-01-01

Based on previous works on black hole accretion disks, I continue to explore the disk dynamics using the finite difference method to solve the highly nonlinear problem of time-dependent alpha disk equations. Here a radially zoned model is used to develop a computational scheme in order to accommodate functional dependence of the viscosity parameter alpha on the disk scale height and/or surface density. This work is based on the author's previous work on the steady disk structure and the linear analysis of disk dynamics to try to apply to x-ray emissions from black candidates (i.e., multiple-state spectra, instabilities, QPO's, etc.).

Evaluating Sustainability of Cropland Use in Yuanzhou County of the Loess Plateau, China Using an Emergy-Based Ecological Footprint

PubMed Central

Bai, Xiaomei; Wen, Zhongming; An, Shaoshan; Li, Bicheng

2015-01-01

Evaluating the sustainability of cropland use is essential for guaranteeing a secure food supply and accomplishing agriculture sustainable development. This study was conducted in the ecologically vulnerable Loess Plateau region of China to evaluate the sustainability of cropland use based on an ecological footprint model that integrates emergy analysis. One modified method proposed in 2005 is known as the emergetic ecological footprint (EEF). We enhanced the method by accounting for both the surface soil energy in the carrying capacity calculation and the net topsoil loss for human consumption in the EF calculation. This paper evaluates whether the cropland of the study area was overloaded or sustainably managed during the period from 1981 to 2009. Toward this end, the final results obtained from EEF were compared to conventional EF and previous methods. The results showed that the cropland of Yuanzhou County has not been used sustainably since 1983, and the conventional EF analysis provided similar results. In contrast, a deficit did not appear during this time period when previous calculation methods of others were used. Additionally, the ecological sustainable index (ESI) from three models indicated that the recently used cropland system is unlikely to be unsustainable. PMID:25738289

A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

NASA Astrophysics Data System (ADS)

Gallup, G. A.; Gerratt, J.

1985-09-01

The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.

Light element opacities of astrophysical interest from ATOMIC

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

Colgan, J.; Kilcrease, D. P.; Magee, N. H. Jr.

We present new calculations of local-thermodynamic-equilibrium (LTE) light element opacities from the Los Alamos ATOMIC code for systems of astrophysical interest. ATOMIC is a multi-purpose code that can generate LTE or non-LTE quantities of interest at various levels of approximation. Our calculations, which include fine-structure detail, represent a systematic improvement over previous Los Alamos opacity calculations using the LEDCOP legacy code. The ATOMIC code uses ab-initio atomic structure data computed from the CATS code, which is based on Cowan's atomic structure codes, and photoionization cross section data computed from the Los Alamos ionization code GIPPER. ATOMIC also incorporates a newmore » equation-of-state (EOS) model based on the chemical picture. ATOMIC incorporates some physics packages from LEDCOP and also includes additional physical processes, such as improved free-free cross sections and additional scattering mechanisms. Our new calculations are made for elements of astrophysical interest and for a wide range of temperatures and densities.« less

Free iterative-complement-interaction calculations of the hydrogen molecule

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

Kurokawa, Yusaku; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

2005-12-15

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reportedmore » in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.« less

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

NASA Astrophysics Data System (ADS)

Daidone, Isabella; Amadei, Andrea; Aschi, Massimiliano; Zanetti-Polzi, Laura

2018-03-01

We present here the calculation of the absorption spectrum of riboflavin in acetonitrile and dimethyl sulfoxide using a hybrid quantum/classical approach, namely the perturbed matrix method, based on quantum mechanical calculations and molecular dynamics simulations. The calculated spectra are compared to the absorption spectrum of riboflavin previously calculated in water and to the experimental spectra obtained in all three solvents. The experimentally observed variations in the absorption spectra upon change of the solvent environment are well reproduced by the calculated spectra. In addition, the nature of the excited states of riboflavin interacting with different solvents is investigated, showing that environment effects determine a recombination of the gas-phase electronic states and that such a recombination is strongly affected by the polarity of the solvent inducing significant changes in the absorption spectra.

Revised and extended analysis of the eighth spectrum of platinum (Pt VIII)

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

Azarov, Vladimir I., E-mail: vlad_azarov@yahoo.com; Gayasov, Robert R.

2017-05-15

The spectrum of platinum was observed in the 300–2100 Å wavelength region. Grazing and normal incidence VUV spectrographs have been used to record the spectrum. The (5d{sup 3}+5d{sup 2}6s)−5d{sup 2}6p transition array of seven times ionized platinum, Pt VIII, has been investigated. The configurations 5d{sup 3} and 5d{sup 2}6p had been previously studied, and all levels of these configurations (19 and 45 levels, respectively) had been established. The previous analysis was based on 178 classified spectral lines. In the current analysis we have confirmed identification of all previously found levels and all but 10 previously assigned spectral lines, although we havemore » detected a large (up to 35 mÅ) systematic shift in wavelength measurements used in the previous analysis. Based on new wavelength measurements, we have corrected the 5d{sup 3} and 5d{sup 2}6p energy level values (by up to 55 cm{sup −1}) and established for the first time 14 out of 16 theoretically possible 5d{sup 2}6s levels in Pt VIII. The total list of identified lines (including 180 new lines) contains 349 entries. The orthogonal operators technique was used to calculate the level structure and transition probabilities. The energy parameters have been determined by the least squares fit to the observed levels. Calculated transition probability and energy values, as well as LS-compositions obtained from the fitted parameters are presented.« less

[Occupational risk as a criterion determining economic responsibility of employers].

PubMed

Subbotin, V V; Tkachev, V V

2003-01-01

The authors suggested a new method to calculate discounts and increments, value of assurance collection, that is based on differentiation of insurers, but not of economic branches. Occupational risk class should be set according to the previous results with consideration of work safety parameters described in the article.

Water Treatment Pilot Plant Design Manual: Low Flow Conventional/Direct Filtration Water Treatment Plant for Drinking Water Treatment Studies

EPA Science Inventory

This manual highlights the project constraints and concerns, and includes detailed design calculations and system schematics. The plant is based on engineering design principles and practices, previous pilot plant design experiences, and professional experiences and may serve as ...

Do emotional intelligence and previous caring experience influence student nurse performance? A comparative analysis.

PubMed

Stenhouse, Rosie; Snowden, Austyn; Young, Jenny; Carver, Fiona; Carver, Hannah; Brown, Norrie

2016-08-01

Reports of poor nursing care have focused attention on values based selection of candidates onto nursing programmes. Values based selection lacks clarity and valid measures. Previous caring experience might lead to better care. Emotional intelligence (EI) might be associated with performance, is conceptualised and measurable. To examine the impact of 1) previous caring experience, 2) emotional intelligence 3) social connection scores on performance and retention in a cohort of first year nursing and midwifery students in Scotland. A longitudinal, quasi experimental design. Adult and mental health nursing, and midwifery programmes in a Scottish University. Adult, mental health and midwifery students (n=598) completed the Trait Emotional Intelligence Questionnaire-short form and Schutte's Emotional Intelligence Scale on entry to their programmes at a Scottish University, alongside demographic and previous caring experience data. Social connection was calculated from a subset of questions identified within the TEIQue-SF in a prior factor and Rasch analysis. Student performance was calculated as the mean mark across the year. Withdrawal data were gathered. 598 students completed baseline measures. 315 students declared previous caring experience, 277 not. An independent-samples t-test identified that those without previous caring experience scored higher on performance (57.33±11.38) than those with previous caring experience (54.87±11.19), a statistically significant difference of 2.47 (95% CI, 0.54 to 4.38), t(533)=2.52, p=.012. Emotional intelligence scores were not associated with performance. Social connection scores for those withdrawing (mean rank=249) and those remaining (mean rank=304.75) were statistically significantly different, U=15,300, z=-2.61, p$_amp_$lt;0.009. Previous caring experience led to worse performance in this cohort. Emotional intelligence was not a useful indicator of performance. Lower scores on the social connection factor were associated with withdrawal from the course. Copyright © 2016 Elsevier Ltd. All rights reserved.

Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

DOE PAGES

Béland, Laurent Karim; Tamm, Artur; Mu, Sai; ...

2017-05-10

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed.more » The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni 50Fe 50, Ni 80Cr 20 and Ni 33Fe 33Cr 33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.« less

Study of Gamow-Teller strength and associated weak-rates on odd-A nuclei in stellar matter

NASA Astrophysics Data System (ADS)

Majid, Muhammad; Nabi, Jameel-Un; Riaz, Muhammad

In a recent study by Cole et al. [A. L. Cole et al., Phys. Rev. C 86 (2012) 015809], it was concluded that quasi-particle random phase approximation (QRPA) calculations show larger deviations and overestimate the total experimental Gamow-Teller (GT) strength. It was also concluded that QRPA calculated electron capture rates exhibit larger deviation than those derived from the measured GT strength distributions. The main purpose of this study is to probe the findings of the Cole et al. paper. This study gives useful information on the performance of QRPA-based nuclear models. As per simulation results, the capturing of electrons that occur on medium heavy isotopes have a significant role in decreasing the ratio of electron-to-baryon content of the stellar interior during the late stages of core evolution. We report the calculation of allowed charge-changing transitions strength for odd-A fp-shell nuclei (45Sc and 55Mn) by employing the deformed pn-QRPA approach. The computed GT transition strength is compared with previous theoretical calculations and measured data. For stellar applications, the corresponding electron capture rates are computed and compared with rates using previously calculated and measured GT values. Our finding shows that our calculated results are in decent accordance with measured data. At higher stellar temperature, our calculated electron capture rates are larger than those calculated by independent particle model (IPM) and shell model. It was further concluded that at low temperature and high density regions, the positron emission weak-rates from 45Sc and 55Mn may be neglected in simulation codes.

Ecological footprint model using the support vector machine technique.

PubMed

Ma, Haibo; Chang, Wenjuan; Cui, Guangbai

2012-01-01

The per capita ecological footprint (EF) is one of the most widely recognized measures of environmental sustainability. It aims to quantify the Earth's biological resources required to support human activity. In this paper, we summarize relevant previous literature, and present five factors that influence per capita EF. These factors are: National gross domestic product (GDP), urbanization (independent of economic development), distribution of income (measured by the Gini coefficient), export dependence (measured by the percentage of exports to total GDP), and service intensity (measured by the percentage of service to total GDP). A new ecological footprint model based on a support vector machine (SVM), which is a machine-learning method based on the structural risk minimization principle from statistical learning theory was conducted to calculate the per capita EF of 24 nations using data from 123 nations. The calculation accuracy was measured by average absolute error and average relative error. They were 0.004883 and 0.351078% respectively. Our results demonstrate that the EF model based on SVM has good calculation performance.

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

PubMed

Tishchenko, Oksana; Truhlar, Donald G

2010-02-28

This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous articles, is a semiautomated method designed for constructing full-dimensional PESs for subsequent dynamics calculations (classical trajectories, full quantum dynamics, or variational transition state theory with multidimensional tunneling). The MCSI method is based on Shepard interpolation of Taylor series expansions of the coupling term of a 2 x 2 electronically diabatic Hamiltonian matrix with the diagonal elements representing nonreactive analytical PESs for reactants and products. In contrast to the previously developed method, these expansions are truncated in the present version at the first order, and, therefore, no input of electronic structure Hessians is required. The accuracy of the interpolated energies is evaluated for two test reactions, namely, the reaction OH+H(2)-->H(2)O+H and the hydrogen atom abstraction from a model of alpha-tocopherol by methyl radical. The latter reaction involves 38 atoms and a 108-dimensional PES. The mean unsigned errors averaged over a wide range of representative nuclear configurations (corresponding to an energy range of 19.5 kcal/mol in the former case and 32 kcal/mol in the latter) are found to be within 1 kcal/mol for both reactions, based on 13 gradients in one case and 11 in the other. The gradient-based MCMM method can be applied for efficient representations of multidimensional PESs in cases where analytical electronic structure Hessians are too expensive or unavailable, and it provides new opportunities to employ high-level electronic structure calculations for dynamics at an affordable cost.

Updated Global Burden of Cholera in Endemic Countries

PubMed Central

Ali, Mohammad; Nelson, Allyson R.; Lopez, Anna Lena; Sack, David A.

2015-01-01

Background The global burden of cholera is largely unknown because the majority of cases are not reported. The low reporting can be attributed to limited capacity of epidemiological surveillance and laboratories, as well as social, political, and economic disincentives for reporting. We previously estimated 2.8 million cases and 91,000 deaths annually due to cholera in 51 endemic countries. A major limitation in our previous estimate was that the endemic and non-endemic countries were defined based on the countries’ reported cholera cases. We overcame the limitation with the use of a spatial modelling technique in defining endemic countries, and accordingly updated the estimates of the global burden of cholera. Methods/Principal Findings Countries were classified as cholera endemic, cholera non-endemic, or cholera-free based on whether a spatial regression model predicted an incidence rate over a certain threshold in at least three of five years (2008-2012). The at-risk populations were calculated for each country based on the percent of the country without sustainable access to improved sanitation facilities. Incidence rates from population-based published studies were used to calculate the estimated annual number of cases in endemic countries. The number of annual cholera deaths was calculated using inverse variance-weighted average case-fatality rate (CFRs) from literature-based CFR estimates. We found that approximately 1.3 billion people are at risk for cholera in endemic countries. An estimated 2.86 million cholera cases (uncertainty range: 1.3m-4.0m) occur annually in endemic countries. Among these cases, there are an estimated 95,000 deaths (uncertainty range: 21,000-143,000). Conclusion/Significance The global burden of cholera remains high. Sub-Saharan Africa accounts for the majority of this burden. Our findings can inform programmatic decision-making for cholera control. PMID:26043000

Use of the Budyko Framework to Estimate the Virtual Water Content in Shijiazhuang Plain, North China

NASA Astrophysics Data System (ADS)

Zhang, E.; Yin, X.

2017-12-01

One of the most challenging steps in implementing analysis of virtual water content (VWC) of agricultural crops is how to properly assess the volume of consumptive water use (CWU) for crop production. In practice, CWU is considered equivalent to the crop evapotranspiration (ETc). Following the crop coefficient method, ETc can be calculated under standard or non-standard conditions by multiplying the reference evapotranspiration (ET0) by one or a few coefficients. However, when current crop growing conditions deviate from standard conditions, accurately determining the coefficients under non-standard conditions remains to be a complicated process and requires lots of field experimental data. Based on regional surface water-energy balance, this research integrates the Budyko framework into the traditional crop coefficient approach to simplify the coefficients determination. This new method enables us to assess the volume of agricultural VWC only based on some hydrometeorological data and agricultural statistic data in regional scale. To demonstrate the new method, we apply it to the Shijiazhuang Plain, which is an agricultural irrigation area in the North China Plain. The VWC of winter wheat and summer maize is calculated and we further subdivide VWC into blue and green water components. Compared with previous studies in this study area, VWC calculated by the Budyko-based crop coefficient approach uses less data and agrees well with some of the previous research. It shows that this new method may serve as a more convenient tool for assessing VWC.

Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. II. Dynamical properties.

PubMed

Costa, Luciano T; Ribeiro, Mauro C C

2007-10-28

Dynamical properties of polymer electrolytes based on poly(ethylene oxide) (PEO) and ionic liquids of 1-alkyl-3-methylimidazolium cations were calculated by molecular dynamics simulations with previously proposed models [L. T. Costa and M. C. Ribeiro, J. Chem. Phys. 124, 184902 (2006)]. The effect of changing the ionic liquid concentration, temperature, and the 1-alkyl-chain lengths, [1,3-dimethylimidazolium]PF(6) and [1-butyl-3-methylimidazolium]PF(6) ([dmim]PF(6) and [bmim]PF(6)), was investigated. Cation diffusion coefficient is higher than those of anion and oxygen atoms of PEO chains. Ionic mobility in PEO[bmim]PF(6) is higher than in PEO[dmim]PF(6), so that the ionic conductivity kappa of the former is approximately ten times larger than the latter. The ratio between kappa and its estimate from the Nernst-Einstein equation kappa/kappa(NE), which is inversely proportional to the strength of ion pairs, is higher in ionic liquid polymer electrolytes than in polymer electrolytes based on inorganic salts with Li(+) cations. Calculated time correlation functions corroborate previous evidence from the analysis of equilibrium structure that the ion pairs in ionic liquid polymer electrolytes are relatively weak. Structural relaxation at distinct spatial scales is revealed by the calculation of the intermediate scattering function at different wavevectors. These data are reproduced with stretched exponential functions, so that temperature and wavevector dependences of best fit parameters can be compared with corresponding results for polymer electrolytes containing simpler ions.

Introducing GFWED: The Global Fire Weather Database

NASA Technical Reports Server (NTRS)

Field, R. D.; Spessa, A. C.; Aziz, N. A.; Camia, A.; Cantin, A.; Carr, R.; de Groot, W. J.; Dowdy, A. J.; Flannigan, M. D.; Manomaiphiboon, K.;

Calculating the Velocity in the Moss

NASA Technical Reports Server (NTRS)

Womebarger, Amy R.; Tripathi, Durgesh; Mason, Helen

2011-01-01

The velocity of the warm (1 MK) plasma in the footpoint of the hot coronal loops (commonly called moss) could help discriminate between different heating frequencies in the active region core. Strong velocities would indicated low-frequency heating, while velocities close to zero would indicate high-frequency heating. Previous results have found disparaging observations, with both strong velocities and velocities close to zero reported. Previous results are based on observations from Hinode/EIS. The wavelength arrays for EIS spectra are typically calculated by assuming quiet Sun velocities are zero. In this poster, we determine the velocity in the moss using observations with SoHO/SUMER. We rely on neutral or singly ionized spectral lines to determine accurately the wavelength array associated with the spectra. SUMER scanned the active region twice, so we also report the stability of the velocity.

Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

NASA Astrophysics Data System (ADS)

Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

2007-11-01

Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

Bulk Enthalpy Calculations in the Arc Jet Facility at NASA ARC

NASA Technical Reports Server (NTRS)

Thompson, Corinna S.; Prabhu, Dinesh; Terrazas-Salinas, Imelda; Mach, Jeffrey J.

2011-01-01

The Arc Jet Facilities at NASA Ames Research Center generate test streams with enthalpies ranging from 5 MJ/kg to 25 MJ/kg. The present work describes a rigorous method, based on equilibrium thermodynamics, for calculating the bulk enthalpy of the flow produced in two of these facilities. The motivation for this work is to determine a dimensionally-correct formula for calculating the bulk enthalpy that is at least as accurate as the conventional formulas that are currently used. Unlike previous methods, the new method accounts for the amount of argon that is present in the flow. Comparisons are made with bulk enthalpies computed from an energy balance method. An analysis of primary facility operating parameters and their associated uncertainties is presented in order to further validate the enthalpy calculations reported herein.

Smart electric vehicle (EV) charging and grid integration apparatus and methods

DOEpatents

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

NASA Astrophysics Data System (ADS)

Yamaguchi, Kizashi; Shoji, Mitsuo; Isobe, Hiroshi; Yamanaka, Shusuke; Kawakami, Takashi; Yamada, Satoru; Katouda, Michio; Nakajima, Takahito

2018-03-01

Possible mechanisms for water cleavage in oxygen evolving complex (OEC) of photosystem II (PSII) have been investigated based on broken-symmetry (BS) hybrid DFT (HDFT)/def2 TZVP calculations in combination with available XRD, XFEL, EXAFS, XES and EPR results. The BS HDFT and the experimental results have provided basic concepts for understanding of chemical bonds of the CaMn4O5 cluster in the catalytic site of OEC of PSII for elucidation of the mechanism of photosynthetic water cleavage. Scope and applicability of the hybrid DFT (HDFT) methods have been examined in relation to relative stabilities of possible nine intermediates such as Mn-hydroxide, Mn-oxo, Mn-peroxo, Mn-superoxo, etc., in order to understand the O-O (O-OH) bond formation in the S3 and/or S4 states of OEC of PSII. The relative stabilities among these intermediates are variable, depending on the weight of the Hartree-Fock exchange term of HDFT. The Mn-hydroxide, Mn-oxo and Mn-superoxo intermediates are found to be preferable in the weak, intermediate and strong electron correlation regimes, respectively. Recent different serial femtosecond X-ray (SFX) results in the S3 state are investigated based on the proposed basic concepts under the assumption of different water-insertion steps for water cleavage in the Kok cycle. The observation of water insertion in the S3 state is compatible with previous large-scale QM/MM results and previous theoretical proposal for the chemical equilibrium mechanism in the S3 state . On the other hand, the no detection of water insertion in the S3 state based on other SFX results is consistent with previous proposal of the O-OH (or O-O) bond formation in the S4 state . Radical coupling and non-adiabatic one-electron transfer (NA-OET) mechanisms for the OO-bond formation are examined using the energy diagrams by QM calculations and by QM(UB3LYP)/MM calculations . Possible reaction pathways for the O-O and O-OH bond formations are also investigated based on two water-inlet pathways for oxygen evolution in OEC of PSII. Future perspectives are discussed in relation to post HDFT calculations of the energy diagrams for elucidation of the mechanism of water oxidation in OEC of PSII.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

A New Inversion-Based Algorithm for Retrieval of Over-Water Rain Rate from SSM/I Multichannel Imagery

NASA Technical Reports Server (NTRS)

Petty, Grant W.; Stettner, David R.

1994-01-01

This paper discusses certain aspects of a new inversion based algorithm for the retrieval of rain rate over the open ocean from the special sensor microwave/imager (SSM/I) multichannel imagery. This algorithm takes a more detailed physical approach to the retrieval problem than previously discussed algorithms that perform explicit forward radiative transfer calculations based on detailed model hydrometer profiles and attempt to match the observations to the predicted brightness temperature.

Electrostatic effects in unfolded staphylococcal nuclease

PubMed Central

Fitzkee, Nicholas C.; García-Moreno E, Bertrand

2008-01-01

Structure-based calculations of pK a values and electrostatic free energies of proteins assume that electrostatic effects in the unfolded state are negligible. In light of experimental evidence showing that this assumption is invalid for many proteins, and with increasing awareness that the unfolded state is more structured and compact than previously thought, a detailed examination of electrostatic effects in unfolded proteins is warranted. Here we address this issue with structure-based calculations of electrostatic interactions in unfolded staphylococcal nuclease. The approach involves the generation of ensembles of structures representing the unfolded state, and calculation of Coulomb energies to Boltzmann weight the unfolded state ensembles. Four different structural models of the unfolded state were tested. Experimental proton binding data measured with a variant of nuclease that is unfolded under native conditions were used to establish the validity of the calculations. These calculations suggest that weak Coulomb interactions are an unavoidable property of unfolded proteins. At neutral pH, the interactions are too weak to organize the unfolded state; however, at extreme pH values, where the protein has a significant net charge, the combined action of a large number of weak repulsive interactions can lead to the expansion of the unfolded state. The calculated pK a values of ionizable groups in the unfolded state are similar but not identical to the values in small peptides in water. These studies suggest that the accuracy of structure-based calculations of electrostatic contributions to stability cannot be improved unless electrostatic effects in the unfolded state are calculated explicitly. PMID:18227429

FluxPyt: a Python-based free and open-source software for 13C-metabolic flux analyses.

PubMed

Desai, Trunil S; Srivastava, Shireesh

2018-01-01

13 C-Metabolic flux analysis (MFA) is a powerful approach to estimate intracellular reaction rates which could be used in strain analysis and design. Processing and analysis of labeling data for calculation of fluxes and associated statistics is an essential part of MFA. However, various software currently available for data analysis employ proprietary platforms and thus limit accessibility. We developed FluxPyt, a Python-based truly open-source software package for conducting stationary 13 C-MFA data analysis. The software is based on the efficient elementary metabolite unit framework. The standard deviations in the calculated fluxes are estimated using the Monte-Carlo analysis. FluxPyt also automatically creates flux maps based on a template for visualization of the MFA results. The flux distributions calculated by FluxPyt for two separate models: a small tricarboxylic acid cycle model and a larger Corynebacterium glutamicum model, were found to be in good agreement with those calculated by a previously published software. FluxPyt was tested in Microsoft™ Windows 7 and 10, as well as in Linux Mint 18.2. The availability of a free and open 13 C-MFA software that works in various operating systems will enable more researchers to perform 13 C-MFA and to further modify and develop the package.

FluxPyt: a Python-based free and open-source software for 13C-metabolic flux analyses

PubMed Central

Desai, Trunil S.

2018-01-01

13C-Metabolic flux analysis (MFA) is a powerful approach to estimate intracellular reaction rates which could be used in strain analysis and design. Processing and analysis of labeling data for calculation of fluxes and associated statistics is an essential part of MFA. However, various software currently available for data analysis employ proprietary platforms and thus limit accessibility. We developed FluxPyt, a Python-based truly open-source software package for conducting stationary 13C-MFA data analysis. The software is based on the efficient elementary metabolite unit framework. The standard deviations in the calculated fluxes are estimated using the Monte-Carlo analysis. FluxPyt also automatically creates flux maps based on a template for visualization of the MFA results. The flux distributions calculated by FluxPyt for two separate models: a small tricarboxylic acid cycle model and a larger Corynebacterium glutamicum model, were found to be in good agreement with those calculated by a previously published software. FluxPyt was tested in Microsoft™ Windows 7 and 10, as well as in Linux Mint 18.2. The availability of a free and open 13C-MFA software that works in various operating systems will enable more researchers to perform 13C-MFA and to further modify and develop the package. PMID:29736347

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

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

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Modulation transfer function of a fish-eye lens based on the sixth-order wave aberration theory.

PubMed

Jia, Han; Lu, Lijun; Cao, Yiqing

2018-01-10

A calculation program of the modulation transfer function (MTF) of a fish-eye lens is developed with the autocorrelation method, in which the sixth-order wave aberration theory of ultra-wide-angle optical systems is used to simulate the wave aberration distribution at the exit pupil of the optical systems. The autocorrelation integral is processed with the Gauss-Legendre integral, and the magnification chromatic aberration is discussed to calculate polychromatic MTF. The MTF calculation results of a given example are then compared with those previously obtained based on the fourth-order wave aberration theory of plane-symmetrical optical systems and with those from the Zemax program. The study shows that MTF based on the sixth-order wave aberration theory has satisfactory calculation accuracy even for a fish-eye lens with a large acceptance aperture. And the impacts of different types of aberrations on the MTF of a fish-eye lens are analyzed. Finally, we apply the self-adaptive and normalized real-coded genetic algorithm and the MTF developed in the paper to optimize the Nikon F/2.8 fish-eye lens; consequently, the optimized system shows better MTF performances than those of the original design.

Multiple band structures in 70Ge

NASA Astrophysics Data System (ADS)

Haring-Kaye, R. A.; Morrow, S. I.; Döring, J.; Tabor, S. L.; Le, K. Q.; Allegro, P. R. P.; Bender, P. C.; Elder, R. M.; Medina, N. H.; Oliveira, J. R. B.; Tripathi, Vandana

2018-02-01

High-spin states in 70Ge were studied using the 55Mn(18O,p 2 n ) fusion-evaporation reaction at a beam energy of 50 MeV. Prompt γ -γ coincidences were measured using the Florida State University Compton-suppressed Ge array consisting of three Clover detectors and seven single-crystal detectors. An investigation of these coincidences resulted in the addition of 31 new transitions and the rearrangement of four others in the 70Ge level scheme, providing a more complete picture of the high-spin decay pattern involving both positive- and negative-parity states with multiple band structures. Spins were assigned based on directional correlation of oriented nuclei ratios, which many times also led to unambiguous parity determinations based on the firm assignments for low-lying states made in previous work. Total Routhian surface calculations, along with the observed trends in the experimental kinematic moment of inertia with rotational frequency, support the multiquasiparticle configurations of the various crossing bands proposed in recent studies. The high-spin excitation spectra predicted by previous shell-model calculations compare favorably with the experimental one determined from this study.

Effects of diabetes definition on global surveillance of diabetes prevalence and diagnosis: a pooled analysis of 96 population-based studies with 331 288 participants

PubMed Central

2015-01-01

Summary Background Diabetes has been defined on the basis of different biomarkers, including fasting plasma glucose (FPG), 2-h plasma glucose in an oral glucose tolerance test (2hOGTT), and HbA1c. We assessed the effect of different diagnostic definitions on both the population prevalence of diabetes and the classification of previously undiagnosed individuals as having diabetes versus not having diabetes in a pooled analysis of data from population-based health examination surveys in different regions. Methods We used data from 96 population-based health examination surveys that had measured at least two of the biomarkers used for defining diabetes. Diabetes was defined using HbA1c (HbA1c ≥6·5% or history of diabetes diagnosis or using insulin or oral hypoglycaemic drugs) compared with either FPG only or FPG-or-2hOGTT definitions (FPG ≥7·0 mmol/L or 2hOGTT ≥11·1 mmol/L or history of diabetes or using insulin or oral hypoglycaemic drugs). We calculated diabetes prevalence, taking into account complex survey design and survey sample weights. We compared the prevalences of diabetes using different definitions graphically and by regression analyses. We calculated sensitivity and specificity of diabetes diagnosis based on HbA1c compared with diagnosis based on glucose among previously undiagnosed individuals (ie, excluding those with history of diabetes or using insulin or oral hypoglycaemic drugs). We calculated sensitivity and specificity in each survey, and then pooled results using a random-effects model. We assessed the sources of heterogeneity of sensitivity by meta-regressions for study characteristics selected a priori. Findings Population prevalence of diabetes based on FPG-or-2hOGTT was correlated with prevalence based on FPG alone (r=0·98), but was higher by 2–6 percentage points at different prevalence levels. Prevalence based on HbA1c was lower than prevalence based on FPG in 42·8% of age–sex–survey groups and higher in another 41·6%; in the other 15·6%, the two definitions provided similar prevalence estimates. The variation across studies in the relation between glucose-based and HbA1c-based prevalences was partly related to participants' age, followed by natural logarithm of per person gross domestic product, the year of survey, mean BMI, and whether the survey population was national, subnational, or from specific communities. Diabetes defined as HbA1c 6·5% or more had a pooled sensitivity of 52·8% (95% CI 51·3–54·3%) and a pooled specificity of 99·74% (99·71–99·78%) compared with FPG 7·0 mmol/L or more for diagnosing previously undiagnosed participants; sensitivity compared with diabetes defined based on FPG-or-2hOGTT was 30·5% (28·7–32·3%). None of the preselected study-level characteristics explained the heterogeneity in the sensitivity of HbA1c versus FPG. Interpretation Different biomarkers and definitions for diabetes can provide different estimates of population prevalence of diabetes, and differentially identify people without previous diagnosis as having diabetes. Using an HbA1c-based definition alone in health surveys will not identify a substantial proportion of previously undiagnosed people who would be considered as having diabetes using a glucose-based test. Funding Wellcome Trust, US National Institutes of Health. PMID:26109024

Mandibular bone structure, bone mineral density, and clinical variables as fracture predictors: a 15-year follow-up of female patients in a dental clinic.

PubMed

Jonasson, Grethe; Billhult, Annika

2013-09-01

To compare three mandibular trabeculation evaluation methods, clinical variables, and osteoporosis as fracture predictors in women. One hundred and thirty-six female dental patients (35-94 years) answered a questionnaire in 1996 and 2011. Using intra-oral radiographs from 1996, five methods were compared as fracture predictors: (1) mandibular bone structure evaluated with a visual radiographic index, (2) bone texture, (3) size and number of intertrabecular spaces calculated with Jaw-X software, (4) fracture probability calculated with a fracture risk assessment tool (FRAX), and (5) osteoporosis diagnosis based on dual-energy-X-ray absorptiometry. Differences were assessed with the Mann-Whitney test and relative risk calculated. Previous fracture, gluco-corticoid medication, and bone texture were significant indicators of future and total (previous plus future) fracture. Osteoporosis diagnosis, sparse trabeculation, Jaw-X, and FRAX were significant predictors of total but not future fracture. Clinical and oral bone variables may identify individuals at greatest risk of fracture. Copyright © 2013 Elsevier Inc. All rights reserved.

Analytical Study of 90Sr Betavoltaic Nuclear Battery Performance Based on p-n Junction Silicon

NASA Astrophysics Data System (ADS)

Rahastama, Swastya; Waris, Abdul

2016-08-01

Previously, an analytical calculation of 63Ni p-n junction betavoltaic battery has been published. As the basic approach, we reproduced the analytical simulation of 63Ni betavoltaic battery and then compared it to previous results using the same design of the battery. Furthermore, we calculated its maximum power output and radiation- electricity conversion efficiency using semiconductor analysis method.Then, the same method were applied to calculate and analyse the performance of 90Sr betavoltaic battery. The aim of this project is to compare the analytical perfomance results of 90Sr betavoltaic battery to 63Ni betavoltaic battery and the source activity influences to performance. Since it has a higher power density, 90Sr betavoltaic battery yields more power than 63Ni betavoltaic battery but less radiation-electricity conversion efficiency. However, beta particles emitted from 90Sr source could travel further inside the silicon corresponding to stopping range of beta particles, thus the 90Sr betavoltaic battery could be designed thicker than 63Ni betavoltaic battery to achieve higher conversion efficiency.

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C 2 H 3

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

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

Here, we report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2H 3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2H 3. All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Our results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from thatmore » of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. Additionally, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2H 3 without the requirement of explicit wavefunctions.« less

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3.

PubMed

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

2017-06-14

We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2 H 3 . The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2 H 3 . All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2 H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2 H 3 without the requirement of explicit wavefunctions.

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C 2 H 3

DOE PAGES

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

2017-06-12

Here, we report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2H 3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2H 3. All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Our results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from thatmore » of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. Additionally, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2H 3 without the requirement of explicit wavefunctions.« less

Theoretical results on the tandem junction solar cell based on its Ebers-Moll transistor model

NASA Technical Reports Server (NTRS)

Goradia, C.; Vaughn, J.; Baraona, C. R.

1980-01-01

A one-dimensional theoretical model of the tandem junction solar cell (TJC) with base resistivity greater than about 1 ohm-cm and under low level injection has been derived. This model extends a previously published conceptual model which treats the TJC as an npn transistor. The model gives theoretical expressions for each of the Ebers-Moll type currents of the illuminated TJC and allows for the calculation of the spectral response, I(sc), V(oc), FF and eta under variation of one or more of the geometrical and material parameters and 1MeV electron fluence. Results of computer calculations based on this model are presented and discussed. These results indicate that for space applications, both a high beginning of life efficiency, greater than 15% AM0, and a high radiation tolerance can be achieved only with thin (less than 50 microns) TJC's with high base resistivity (greater than 10 ohm-cm).

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

Hess, Peter

An improved microscopic cleavage model, based on a Morse-type and Lennard-Jones-type interaction instead of the previously employed half-sine function, is used to determine the maximum cleavage strength for the brittle materials diamond, tungsten, molybdenum, silicon, GaAs, silica, and graphite. The results of both interaction potentials are in much better agreement with the theoretical strength values obtained by ab initio calculations for diamond, tungsten, molybdenum, and silicon than the previous model. Reasonable estimates of the intrinsic strength are presented for GaAs, silica, and graphite, where first principles values are not available.

[Nonnative guidelines for allocating human resources in child and adolescent psychiatry using average values under convergence conditions instead of price determination - analysis of the data of university hospitals in Germany concerning the costs of calculating day and minute values according to Psych-PV and PEPP-System].

PubMed

Barufka, Steffi; Heller, Michael; Prayon, Valeria; Fegert, Jörg M

2015-11-01

Despite substantial opposition in the practical field, based on an amendment to the Hospital Financing Act (KHG). the so-called PEPP-System was introduced in child and adolescent psychiatry as a new calculation model. The 2-year moratorium, combined with the rescheduling of the repeal of the psychiatry personnel regulation (Psych-PV) and a convergence phase, provided the German Federal Ministry of Health with additional time to enter a structured dialogue with professional associations. Especially the perspective concerning the regulatory framework is presently unclear. In light of this debate, this article provides calculations to illustrate the transformation of the previous personnel regulation into the PEPP-System by means of the data of §21 KHEntgG stemming from the 22 university hospitals of child and adolescent psychiatry and psychotherapy in Germany. In 2013 there was a total of 7,712 cases and 263,694 calculation days. In order to identify a necessary basic reimbursement value th1\\t would guarantee a constant quality of patient care, the authors utilize outcomes, cost structures, calculation days, and minute values for individual professional groups according to both systems (Psych-PV and PEPP) based on data from 2013 and the InEK' s analysis of the calculation datasets. The authors propose a normative agreement on the basic reimbursement value between 270 and 285 EUR. This takes into account the concentration phenomenon and the expansion of services that has occurred since the introduction of the Psych-PV system. Such a normative agreement on structural quality could provide a verifiable framework for the allocation of human resources corresponding to the previous regulations of Psych-PV.

The development and validation of a Monte Carlo model for calculating the out-of-field dose from radiotherapy treatments

NASA Astrophysics Data System (ADS)

Kry, Stephen

Introduction. External beam photon radiotherapy is a common treatment for many malignancies, but results in the exposure of the patient to radiation away from the treatment site. This out-of-field radiation irradiates healthy tissue and may lead to the induction of secondary malignancies. Out-of-field radiation is composed of photons and, at high treatment energies, neutrons. Measurement of this out-of-field dose is time consuming, often difficult, and is specific to the conditions of the measurements. Monte Carlo simulations may be a viable approach to determining the out-of-field dose quickly, accurately, and for arbitrary irradiation conditions. Methods. An accelerator head, gantry, and treatment vault were modeled with MCNPX and 6 MV and 18 MV beams were simulated. Photon doses were calculated in-field and compared to measurements made with an ion chamber in a water tank. Photon doses were also calculated out-of-field from static fields and compared to measurements made with thermoluminescent dosimeters in acrylic. Neutron fluences were calculated and compared to measurements made with gold foils. Finally, photon and neutron dose equivalents were calculated in an anthropomorphic phantom following intensity-modulated radiation therapy and compared to previously published dose equivalents. Results. The Monte Carlo model was able to accurately calculate the in-field dose. From static treatment fields, the model was also able to calculate the out-of-field photon dose within 16% at 6 MV and 17% at 18 MV and the neutron fluence within 19% on average. From the simulated IMRT treatments, the calculated out-of-field photon dose was within 14% of measurement at 6 MV and 13% at 18 MV on average. The calculated neutron dose equivalent was much lower than the measured value but is likely accurate because the measured neutron dose equivalent was based on an overestimated neutron energy. Based on the calculated out-of-field doses generated by the Monte Carlo model, it was possible to estimate the risk of fatal secondary malignancy, which was consistent with previous estimates except for the neutron discrepancy. Conclusions. The Monte Carlo model developed here is well suited to studying the out-of-field dose equivalent from photons and neutrons under a variety of irradiation configurations, including complex treatments on complex phantoms. Based on the calculated dose equivalents, it is possible to estimate the risk of secondary malignancy associated with out-of-field doses. The Monte Carlo model should be used to study, quantify, and minimize the out-of-field dose equivalent and associated risks received by patients undergoing radiation therapy.

A formula for calculating theoretical photoelectron fluxes resulting from the He/+/ 304 A solar spectral line

NASA Technical Reports Server (NTRS)

Richards, P. G.; Torr, D. G.

1981-01-01

A simplified method for the evaluation of theoretical photoelectron fluxes in the upper atmosphere resulting from the solar radiation at 304 A is presented. The calculation is based on considerations of primary and cascade (secondary) photoelectron production in the two-stream model, where photoelectron transport is described by two electron streams, one moving up and one moving down, and of loss rates due to collisions with neutral gases and thermal electrons. The calculation is illustrated for the case of photoelectrons at an energy of 24.5 eV, and it is noted that the 24.5-eV photoelectron flux may be used to monitor variations in the solar 304 A flux. Theoretical calculations based on various ionization and excitation cross sections of Banks et al. (1974) are shown to be in generally good agreement with AE-E measurements taken between 200 and 235 km, however the use of more recent, larger cross sections leads to photoelectron values a factor of two smaller than observations but in agreement with previous calculations. It is concluded that a final resolution of the photoelectron problem may depend on a reevaluation of the inelastic electron collision cross sections.

Approximate factorization for incompressible flow. Ph.D. Thesis; [Navier-Stokes equation

NASA Technical Reports Server (NTRS)

Bernard, R. S.

1981-01-01

For computational solution of the incompressible Navier-Stokes equations, the approximate factorization (AF) algorithm is used to solve the vectorized momentum equation in delta form based on the pressure calculated in the previous time step. The newly calculated velocities are substituted into the pressure equation (obtained from a linear combination of the continuity and momentum equation), which is then solved by means of line SOR. Computational results are presented for the NACA 66 sub 3 018 airfoil at Reynolds numbers of 1000 and 40,000 and attack angles of 0 and 6 degrees. Comparison with wind tunnel data for Re = 40,000 indicates good qualitative agreement between measured and calculated pressure distributions. Quantitative agreement is only fair, however, with the calculations somewhat displaced from the measurements. Furthermore, the computed velocity profiles are unrealistically thick around the airfoil, due to the excessive amount of artificial viscosity needed for stability. Based on the performance of the algorithm with regard to stability, it is concluded that AF/SOR is suitable for calculations at Reynolds numbers less than 10,000. Speedwise, the method is faster than point SOR by at least a factor of two.

Application of recurrence quantification analysis to automatically estimate infant sleep states using a single channel of respiratory data.

PubMed

Terrill, Philip I; Wilson, Stephen J; Suresh, Sadasivam; Cooper, David M; Dakin, Carolyn

2012-08-01

Previous work has identified that non-linear variables calculated from respiratory data vary between sleep states, and that variables derived from the non-linear analytical tool recurrence quantification analysis (RQA) are accurate infant sleep state discriminators. This study aims to apply these discriminators to automatically classify 30 s epochs of infant sleep as REM, non-REM and wake. Polysomnograms were obtained from 25 healthy infants at 2 weeks, 3, 6 and 12 months of age, and manually sleep staged as wake, REM and non-REM. Inter-breath interval data were extracted from the respiratory inductive plethysmograph, and RQA applied to calculate radius, determinism and laminarity. Time-series statistic and spectral analysis variables were also calculated. A nested cross-validation method was used to identify the optimal feature subset, and to train and evaluate a linear discriminant analysis-based classifier. The RQA features radius and laminarity and were reliably selected. Mean agreement was 79.7, 84.9, 84.0 and 79.2 % at 2 weeks, 3, 6 and 12 months, and the classifier performed better than a comparison classifier not including RQA variables. The performance of this sleep-staging tool compares favourably with inter-human agreement rates, and improves upon previous systems using only respiratory data. Applications include diagnostic screening and population-based sleep research.

Advances of the reverse lactate threshold test: Non-invasive proposal based on heart rate and effect of previous cycling experience

PubMed Central

2018-01-01

Our first aim was to compare the anaerobic threshold (AnT) determined by the incremental protocol with the reverse lactate threshold test (RLT), investigating the previous cycling experience effect. Secondarily, an alternative RLT application based on heart rate was proposed. Two groups (12 per group-according to cycling experience) were evaluated on cycle ergometer. The incremental protocol started at 25 W with increments of 25 W at each 3 minutes, and the AnT was calculated by bissegmentation, onset of blood lactate concentration and maximal deviation methods. The RLT was applied in two phases: a) lactate priming segment; and b) reverse segment; the AnT (AnTRLT) was calculated based on a second order polynomial function. The AnT from the RLT was calculated based on the heart rate (AnTRLT-HR) by the second order polynomial function. In regard of the Study 1, most of statistical procedures converged for similarity between the AnT determined from the bissegmentation method and AnTRLT. For 83% of non-experienced and 75% of experienced subjects the bias was 4% and 2%, respectively. In Study 2, no difference was found between the AnTRLT and AnTRLT-HR. For 83% of non-experienced and 91% of experienced subjects, the bias between AnTRLT and AnTRLT-HR was similar (i.e. 6%). In summary, the AnT determined by the incremental protocol and RLT are consistent. The AnT can be determined during the RLT via heart rate, improving its applicability. However, future studies are required to improve the agreement between variables. PMID:29534108

Prediction of e± elastic scattering cross-section ratio based on phenomenological two-photon exchange corrections

NASA Astrophysics Data System (ADS)

Qattan, I. A.

2017-06-01

I present a prediction of the e± elastic scattering cross-section ratio, Re+e-, as determined using a new parametrization of the two-photon exchange (TPE) corrections to electron-proton elastic scattering cross section σR. The extracted ratio is compared to several previous phenomenological extractions, TPE hadronic calculations, and direct measurements from the comparison of electron and positron scattering. The TPE corrections and the ratio Re+e- show a clear change of sign at low Q2, which is necessary to explain the high-Q2 form factors discrepancy while being consistent with the known Q2→0 limit. While my predictions are in generally good agreement with previous extractions, TPE hadronic calculations, and existing world data including the recent two measurements from the CLAS and VEPP-3 Novosibirsk experiments, they are larger than the new OLYMPUS measurements at larger Q2 values.

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

NASA Astrophysics Data System (ADS)

Schwegler, Eric; Challacombe, Matt; Head-Gordon, Martin

1997-06-01

A new linear scaling method for computation of the Cartesian Gaussian-based Hartree-Fock exchange matrix is described, which employs a method numerically equivalent to standard direct SCF, and which does not enforce locality of the density matrix. With a previously described method for computing the Coulomb matrix [J. Chem. Phys. 106, 5526 (1997)], linear scaling incremental Fock builds are demonstrated for the first time. Microhartree accuracy and linear scaling are achieved for restricted Hartree-Fock calculations on sequences of water clusters and polyglycine α-helices with the 3-21G and 6-31G basis sets. Eightfold speedups are found relative to our previous method. For systems with a small ionization potential, such as graphitic sheets, the method naturally reverts to the expected quadratic behavior. Also, benchmark 3-21G calculations attaining microhartree accuracy are reported for the P53 tetramerization monomer involving 698 atoms and 3836 basis functions.

Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.

PubMed

Perthold, Jan Walther; Oostenbrink, Chris

2018-05-17

Enveloping distribution sampling (EDS) is an efficient approach to calculate multiple free-energy differences from a single molecular dynamics (MD) simulation. However, the construction of an appropriate reference-state Hamiltonian that samples all states efficiently is not straightforward. We propose a novel approach for the construction of the EDS reference-state Hamiltonian, related to a previously described procedure to smoothen energy landscapes. In contrast to previously suggested EDS approaches, our reference-state Hamiltonian preserves local energy minima of the combined end-states. Moreover, we propose an intuitive, robust and efficient parameter optimization scheme to tune EDS Hamiltonian parameters. We demonstrate the proposed method with established and novel test systems and conclude that our approach allows for the automated calculation of multiple free-energy differences from a single simulation. Accelerated EDS promises to be a robust and user-friendly method to compute free-energy differences based on solid statistical mechanics.

Electron impact collision strengths in Ne VII

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

Di, L.; Shi, J.R.; Zhao, G., E-mail: gzhao@bao.ac.cn

2012-07-15

The lines of Ne VII have been observed in many astronomical objects, and some transitions from high energy levels were observed both in Seyfert galaxies and stellar coronae. Thus, the atomic data for these transitions are important for modeling. Using the code FAC we calculated the collision strengths based on the distorted-wave method with large configuration interactions included. The Maxwellian averaged effective collision strengths covering the typical temperature range of astronomical and laboratory hot plasmas are presented. We extend the calculation of the energy levels to n=4 and 5. The energy levels, wavelengths, spontaneous transition rates, weighted oscillator strengths, andmore » effective collision strengths were reported. Compared with the results from experiment or previous theoretical calculations a general agreement is found. It is found that the resonance effects are important in calculating the effective collision strengths.« less

Aberration analysis and calculation in system of Gaussian beam illuminates lenslet array

NASA Astrophysics Data System (ADS)

Zhao, Zhu; Hui, Mei; Zhou, Ping; Su, Tianquan; Feng, Yun; Zhao, Yuejin

2014-09-01

Low order aberration was founded when focused Gaussian beam imaging at Kodak KAI -16000 image detector, which is integrated with lenslet array. Effect of focused Gaussian beam and numerical simulation calculation of the aberration were presented in this paper. First, we set up a model of optical imaging system based on previous experiment. Focused Gaussian beam passed through a pinhole and was received by Kodak KAI -16000 image detector whose microlenses of lenslet array were exactly focused on sensor surface. Then, we illustrated the characteristics of focused Gaussian beam and the effect of relative space position relations between waist of Gaussian beam and front spherical surface of microlenses to the aberration. Finally, we analyzed the main element of low order aberration and calculated the spherical aberration caused by lenslet array according to the results of above two steps. Our theoretical calculations shown that , the numerical simulation had a good agreement with the experimental result. Our research results proved that spherical aberration was the main element and made up about 93.44% of the 48 nm error, which was demonstrated in previous experiment. The spherical aberration is inversely proportional to the value of divergence distance between microlens and waist, and directly proportional to the value of the Gaussian beam waist radius.

Numerical calculation of protein-ligand binding rates through solution of the Smoluchowski equation using smooth particle hydrodynamics

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

Pan, Wenxiao; Daily, Michael D.; Baker, Nathan A.

2015-12-01

We demonstrate the accuracy and effectiveness of a Lagrangian particle-based method, smoothed particle hydrodynamics (SPH), to study diffusion in biomolecular systems by numerically solving the time-dependent Smoluchowski equation for continuum diffusion. The numerical method is first verified in simple systems and then applied to the calculation of ligand binding to an acetylcholinesterase monomer. Unlike previous studies, a reactive Robin boundary condition (BC), rather than the absolute absorbing (Dirichlet) boundary condition, is considered on the reactive boundaries. This new boundary condition treatment allows for the analysis of enzymes with "imperfect" reaction rates. Rates for inhibitor binding to mAChE are calculated atmore » various ionic strengths and compared with experiment and other numerical methods. We find that imposition of the Robin BC improves agreement between calculated and experimental reaction rates. Although this initial application focuses on a single monomer system, our new method provides a framework to explore broader applications of SPH in larger-scale biomolecular complexes by taking advantage of its Lagrangian particle-based nature.« less

Bedside risk estimation of morbidly adherent placenta using simple calculator.

PubMed

Maymon, R; Melcer, Y; Pekar-Zlotin, M; Shaked, O; Cuckle, H; Tovbin, J

2018-03-01

To construct a calculator for 'bedside' estimation of morbidly adherent placenta (MAP) risk based on ultrasound (US) findings. This retrospective study included all pregnant women with at least one previous cesarean delivery attending in our US unit between December 2013 and January 2017. The examination was based on a scoring system which determines the probability for MAP. The study population included 471 pregnant women, and 41 of whom (8.7%) were diagnosed with MAP. Based on ROC curve, the most effective US criteria for detection of MAP were the presence of the placental lacunae, obliteration of the utero-placental demarcation, and placenta previa. On the multivariate logistic regression analysis, US findings of placental lacunae (OR = 3.5; 95% CI, 1.2-9.5; P = 0.01), obliteration of the utero-placental demarcation (OR = 12.4; 95% CI, 3.7-41.6; P < 0.0001), and placenta previa (OR = 10.5; 95% CI, 3.5-31.3; P < 0.0001) were associated with MAP. By combining these three parameters, the receiver operating characteristic curve was calculated, yielding an area under the curve of 0.93 (95% CI, 0.87-0.97). Accordingly, we have constructed a simple calculator for 'bedside' estimation of MAP risk. The calculator is mounted on the hospital's internet website ( http://www.assafh.org/Pages/PPCalc/index.html ). The risk estimation of MAP varies between 1.5 and 87%. The present calculator enables a simple 'bedside' MAP estimation, facilitating accurate and adequate antenatal risk assessment.

Development of a Global Fire Weather Database

NASA Technical Reports Server (NTRS)

Field, R. D.; Spessa, A. C.; Aziz, N. A.; Camia, A.; Cantin, A.; Carr, R.; de Groot, W. J.; Dowdy, A. J.; Flannigan, M. D.; Manomaiphiboon, K.;

On the binding of indeno[1,2-c]isoquinolines in the DNA-topoisomerase I cleavage complex.

PubMed

Xiao, Xiangshu; Antony, Smitha; Pommier, Yves; Cushman, Mark

2005-05-05

An ab initio quantum mechanics calculation is reported which predicts the orientation of indenoisoquinoline 4 in the ternary cleavage complex formed from DNA and topoisomerase I (top1). The results of this calculation are consistent with the hypothetical structures previously proposed for the indenoisoquinoline-DNA-top1 ternary complexes based on molecular modeling, the crystal structure of a recently reported ternary complex, and the biological results obtained with a pair of diaminoalkyl-substituted indenoisoquinoline enantiomers. The results of these studies indicate that the pi-pi stacking interactions between the indenoisoquinolines and the neighboring DNA base pairs play a major role in determining binding orientation. The calculation of the electrostatic potential surface maps of the indenoisoquinolines and the adjacent DNA base pairs shows electrostatic complementarity in the observed binding orientation, leading to the conclusion that electrostatic attraction between the intercalators and the base pairs in the cleavage complex plays a major stabilizing role. On the other hand, the calculation of LUMO and HOMO energies of indenoisoquinoline 13b and neighboring DNA base pairs in conjunction with NBO analysis indicates that charge transfer complex formation plays a relatively minor role in stabilizing the ternary complexes derived from indenoisoquinolines, DNA, and top1. The results of these studies are important in understanding the existing structure-activity relationships for the indenoisoquinolines as top1 inhibitors and as anticancer agents, and they will be important in the future design of indenoisoquinoline-based top1 inhibitors.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

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

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Biospecimen User Fees: Global Feedback on a Calculator Tool.

PubMed

Matzke, Lise A M; Babinszky, Sindy; Slotty, Alex; Meredith, Anna; Castillo-Pelayo, Tania; Henderson, Marianne K; Simeon-Dubach, Daniel; Schacter, Brent; Watson, Peter H

2017-02-01

The notion of attributing user fees to researchers for biospecimens provided by biobanks has been discussed frequently in the literature. However, the considerations around how to attribute the cost for these biospecimens and data have, until recently, not been well described. Common across most biobank disciplines are similar factors that influence user fees such as capital and operating costs, internal and external demand, and market competition. A biospecimen user fee calculator tool developed by CTRNet, a tumor biobank network, was published in 2014 and is accessible online at www.biobanking.org . The next year a survey was launched that tested the applicability of this user fee tool among a global health research biobank user base, including both cancer and noncancer biobanking. Participants were first asked to estimate user fee pricing for three hypothetical user scenarios based on their biobanking experience (estimated pricing) and then to calculate fees for the same scenarios using the calculator tool (calculated pricing). Results demonstrated variation in estimated pricing that was reduced by calculated pricing. These results are similar to those found in a similar previous study restricted to a group of Canadian tumor biobanks. We conclude that the use of a biospecimen user fee calculator contributes to reduced variation of user fees and for biobank groups (e.g., biobank networks), could become an important part of a harmonization strategy.

Biospecimen User Fees: Global Feedback on a Calculator Tool

PubMed Central

Babinszky, Sindy; Slotty, Alex; Meredith, Anna; Castillo-Pelayo, Tania; Henderson, Marianne K.; Simeon-Dubach, Daniel; Schacter, Brent; Watson, Peter H.

2017-01-01

The notion of attributing user fees to researchers for biospecimens provided by biobanks has been discussed frequently in the literature. However, the considerations around how to attribute the cost for these biospecimens and data have, until recently, not been well described. Common across most biobank disciplines are similar factors that influence user fees such as capital and operating costs, internal and external demand, and market competition. A biospecimen user fee calculator tool developed by CTRNet, a tumor biobank network, was published in 2014 and is accessible online at www.biobanking.org. The next year a survey was launched that tested the applicability of this user fee tool among a global health research biobank user base, including both cancer and noncancer biobanking. Participants were first asked to estimate user fee pricing for three hypothetical user scenarios based on their biobanking experience (estimated pricing) and then to calculate fees for the same scenarios using the calculator tool (calculated pricing). Results demonstrated variation in estimated pricing that was reduced by calculated pricing. These results are similar to those found in a similar previous study restricted to a group of Canadian tumor biobanks. We conclude that the use of a biospecimen user fee calculator contributes to reduced variation of user fees and for biobank groups (e.g., biobank networks), could become an important part of a harmonization strategy. PMID:27576065

Greenhouse gas emissions from the waste sector in Argentina in business-as-usual and mitigation scenarios.

PubMed

Santalla, Estela; Córdoba, Verónica; Blanco, Gabriel

2013-08-01

The objective of this work was the application of 2006 Intergovernmental Panel on Climate Change (IPCC) Guidelines for the estimation of methane and nitrous oxide emissions from the waste sector in Argentina as a preliminary exercise for greenhouse gas (GHG) inventory development and to compare with previous inventories based on 1996 IPCC Guidelines. Emissions projections to 2030 were evaluated under two scenarios--business as usual (BAU), and mitigation--and the calculations were done by using the ad hoc developed IPCC software. According to local activity data, in the business-as-usual scenario, methane emissions from solid waste disposal will increase by 73% by 2030 with respect to the emissions of year 2000. In the mitigation scenario, based on the recorded trend of methane captured in landfills, a decrease of 50% from the BAU scenario should be achieved by 2030. In the BAU scenario, GHG emissions from domestic wastewater will increase 63% from 2000 to 2030. Methane emissions from industrial wastewater, calculated from activity data of dairy, swine, slaughterhouse, citric, sugar, and wine sectors, will increase by 58% from 2000 to 2030 while methane emissions from domestic will increase 74% in the same period. Results show that GHG emissions calculated from 2006 IPCC Guidelines resulted in lower levels than those reported in previous national inventories for solid waste disposal and domestic wastewater categories, while levels were 18% higher for industrial wastewater. The implementation of the 2006 IPCC Guidelines for National Greenhouse Inventories is now considering by the UNFCCC for non-Annex I countries in order to enhance the compilation of inventories based on comparable good practice methods. This work constitutes the first GHG emissions estimation from the waste sector of Argentina applying the 2006 IPCC Guidelines and the ad doc developed software. It will contribute to identifying the main differences between the models applied in the estimation of methane emissions on the key categories of waste emission sources and to comparing results with previous inventories based on 1996 IPCC Guidelines.

Application of a Real-Time, Calculable Limiting Form of the Renyi Entropy for Molecular Imaging of Tumors

PubMed Central

Marsh, J. N.; Wallace, K. D.; McCarthy, J. E.; Wickerhauser, M. V.; Maurizi, B. N.; Lanza, G. M.; Wickline, S. A.; Hughes, M. S.

2011-01-01

Previously, we reported new methods for ultrasound signal characterization using entropy, Hf; a generalized entropy, the Renyi entropy, If(r); and a limiting form of Renyi entropy suitable for real-time calculation, If,∞. All of these quantities demonstrated significantly more sensitivity to subtle changes in scattering architecture than energy-based methods in certain settings. In this study, the real-time calculable limit of the Renyi entropy, If,∞, is applied for the imaging of angiogenic murine neovasculature in a breast cancer xenograft using a targeted contrast agent. It is shown that this approach may be used to detect reliably the accumulation of targeted nanoparticles at five minutes post-injection in this in vivo model. PMID:20679020

A new approach to integrate GPU-based Monte Carlo simulation into inverse treatment plan optimization for proton therapy.

PubMed

Li, Yongbao; Tian, Zhen; Song, Ting; Wu, Zhaoxia; Liu, Yaqiang; Jiang, Steve; Jia, Xun

2017-01-07

Monte Carlo (MC)-based spot dose calculation is highly desired for inverse treatment planning in proton therapy because of its accuracy. Recent studies on biological optimization have also indicated the use of MC methods to compute relevant quantities of interest, e.g. linear energy transfer. Although GPU-based MC engines have been developed to address inverse optimization problems, their efficiency still needs to be improved. Also, the use of a large number of GPUs in MC calculation is not favorable for clinical applications. The previously proposed adaptive particle sampling (APS) method can improve the efficiency of MC-based inverse optimization by using the computationally expensive MC simulation more effectively. This method is more efficient than the conventional approach that performs spot dose calculation and optimization in two sequential steps. In this paper, we propose a computational library to perform MC-based spot dose calculation on GPU with the APS scheme. The implemented APS method performs a non-uniform sampling of the particles from pencil beam spots during the optimization process, favoring those from the high intensity spots. The library also conducts two computationally intensive matrix-vector operations frequently used when solving an optimization problem. This library design allows a streamlined integration of the MC-based spot dose calculation into an existing proton therapy inverse planning process. We tested the developed library in a typical inverse optimization system with four patient cases. The library achieved the targeted functions by supporting inverse planning in various proton therapy schemes, e.g. single field uniform dose, 3D intensity modulated proton therapy, and distal edge tracking. The efficiency was 41.6  ±  15.3% higher than the use of a GPU-based MC package in a conventional calculation scheme. The total computation time ranged between 2 and 50 min on a single GPU card depending on the problem size.

A new approach to integrate GPU-based Monte Carlo simulation into inverse treatment plan optimization for proton therapy

NASA Astrophysics Data System (ADS)

Li, Yongbao; Tian, Zhen; Song, Ting; Wu, Zhaoxia; Liu, Yaqiang; Jiang, Steve; Jia, Xun

2017-01-01

Monte Carlo (MC)-based spot dose calculation is highly desired for inverse treatment planning in proton therapy because of its accuracy. Recent studies on biological optimization have also indicated the use of MC methods to compute relevant quantities of interest, e.g. linear energy transfer. Although GPU-based MC engines have been developed to address inverse optimization problems, their efficiency still needs to be improved. Also, the use of a large number of GPUs in MC calculation is not favorable for clinical applications. The previously proposed adaptive particle sampling (APS) method can improve the efficiency of MC-based inverse optimization by using the computationally expensive MC simulation more effectively. This method is more efficient than the conventional approach that performs spot dose calculation and optimization in two sequential steps. In this paper, we propose a computational library to perform MC-based spot dose calculation on GPU with the APS scheme. The implemented APS method performs a non-uniform sampling of the particles from pencil beam spots during the optimization process, favoring those from the high intensity spots. The library also conducts two computationally intensive matrix-vector operations frequently used when solving an optimization problem. This library design allows a streamlined integration of the MC-based spot dose calculation into an existing proton therapy inverse planning process. We tested the developed library in a typical inverse optimization system with four patient cases. The library achieved the targeted functions by supporting inverse planning in various proton therapy schemes, e.g. single field uniform dose, 3D intensity modulated proton therapy, and distal edge tracking. The efficiency was 41.6  ±  15.3% higher than the use of a GPU-based MC package in a conventional calculation scheme. The total computation time ranged between 2 and 50 min on a single GPU card depending on the problem size.

A New Approach to Integrate GPU-based Monte Carlo Simulation into Inverse Treatment Plan Optimization for Proton Therapy

PubMed Central

Li, Yongbao; Tian, Zhen; Song, Ting; Wu, Zhaoxia; Liu, Yaqiang; Jiang, Steve; Jia, Xun

2016-01-01

Monte Carlo (MC)-based spot dose calculation is highly desired for inverse treatment planning in proton therapy because of its accuracy. Recent studies on biological optimization have also indicated the use of MC methods to compute relevant quantities of interest, e.g. linear energy transfer. Although GPU-based MC engines have been developed to address inverse optimization problems, their efficiency still needs to be improved. Also, the use of a large number of GPUs in MC calculation is not favorable for clinical applications. The previously proposed adaptive particle sampling (APS) method can improve the efficiency of MC-based inverse optimization by using the computationally expensive MC simulation more effectively. This method is more efficient than the conventional approach that performs spot dose calculation and optimization in two sequential steps. In this paper, we propose a computational library to perform MC-based spot dose calculation on GPU with the APS scheme. The implemented APS method performs a non-uniform sampling of the particles from pencil beam spots during the optimization process, favoring those from the high intensity spots. The library also conducts two computationally intensive matrix-vector operations frequently used when solving an optimization problem. This library design allows a streamlined integration of the MC-based spot dose calculation into an existing proton therapy inverse planning process. We tested the developed library in a typical inverse optimization system with four patient cases. The library achieved the targeted functions by supporting inverse planning in various proton therapy schemes, e.g. single field uniform dose, 3D intensity modulated proton therapy, and distal edge tracking. The efficiency was 41.6±15.3% higher than the use of a GPU-based MC package in a conventional calculation scheme. The total computation time ranged between 2 and 50 min on a single GPU card depending on the problem size. PMID:27991456

Validation of a Clinical Scoring System for Outcome Prediction in Dogs with Acute Kidney Injury Managed by Hemodialysis.

PubMed

Segev, G; Langston, C; Takada, K; Kass, P H; Cowgill, L D

2016-05-01

A scoring system for outcome prediction in dogs with acute kidney injury (AKI) recently has been developed but has not been validated. The scoring system previously developed for outcome prediction will accurately predict outcome in a validation cohort of dogs with AKI managed with hemodialysis. One hundred fifteen client-owned dogs with AKI. Medical records of dogs with AKI treated by hemodialysis between 2011 and 2015 were reviewed. Dogs were included only if all variables required to calculate the final predictive score were available, and the 30-day outcome was known. A predictive score for 3 models was calculated for each dog. Logistic regression was used to evaluate the association of the final predictive score with each model's outcome. Receiver operating curve (ROC) analyses were performed to determine sensitivity and specificity for each model based on previously established cut-off values. Higher scores for each model were associated with decreased survival probability (P < .001). Based on previously established cut-off values, 3 models (models A, B, C) were associated with sensitivities/specificities of 73/75%, 71/80%, and 75/86%, respectively, and correctly classified 74-80% of the dogs. All models were simple to apply and allowed outcome prediction that closely corresponded with actual outcome in an independent cohort. As expected, accuracies were slightly lower compared with those from the previously reported cohort used initially to develop the models. Copyright © 2016 The Authors. Journal of Veterinary Internal Medicine published by Wiley Periodicals, Inc. on behalf of the American College of Veterinary Internal Medicine.

UV Lidar Receiver Analysis for Tropospheric Sensing of Ozone

NASA Technical Reports Server (NTRS)

Pliutau, Denis; DeYoung, Russell J.

2013-01-01

A simulation of a ground based Ultra-Violet Differential Absorption Lidar (UV-DIAL) receiver system was performed under realistic daytime conditions to understand how range and lidar performance can be improved for a given UV pulse laser energy. Calculations were also performed for an aerosol channel transmitting at 3 W. The lidar receiver simulation studies were optimized for the purpose of tropospheric ozone measurements. The transmitted lidar UV measurements were from 285 to 295 nm and the aerosol channel was 527-nm. The calculations are based on atmospheric transmission given by the HITRAN database and the Modern Era Retrospective Analysis for Research and Applications (MERRA) meteorological data. The aerosol attenuation is estimated using both the BACKSCAT 4.0 code as well as data collected during the CALIPSO mission. The lidar performance is estimated for both diffuseirradiance free cases corresponding to nighttime operation as well as the daytime diffuse scattered radiation component based on previously reported experimental data. This analysis presets calculations of the UV-DIAL receiver ozone and aerosol measurement range as a function of sky irradiance, filter bandwidth and laser transmitted UV and 527-nm energy

The pressure and entropy of a unitary Fermi gas with particle-hole fluctuation

NASA Astrophysics Data System (ADS)

Gong, Hao; Ruan, Xiao-Xia; Zong, Hong-Shi

2018-01-01

We calculate the pressure and entropy of a unitary Fermi gas based on universal relations combined with our previous prediction of energy which was calculated within the framework of the non-self-consistent T-matrix approximation with particle-hole fluctuation. The resulting entropy and pressure are compared with the experimental data and the theoretical results without induced interaction. For entropy, we find good agreement between our results with particle-hole fluctuation and the experimental measurements reported by ENS group and MIT experiment. For pressure, our results suffer from a systematic upshift compared to MIT data.

Symmetry analysis of trimers rovibrational spectra: the case of Ne3★

NASA Astrophysics Data System (ADS)

Márquez-Mijares, Maykel; Roncero, Octavio; Villarreal, Pablo; González-Lezana, Tomás

2018-05-01

An approximate method to assign the symmetry to the rovibrational spectrum of homonuclear trimers based on the solution of the rotational Hamiltonian by means of a purely vibrational basis combined with standard rotational functions is applied on Ne3. The neon trimer constitutes an ideal test between heavier systems such as Ar3 for which the method proves to be an extremely useful technique and some other previously investigated cases such as H3 + where some limitations were observed. Comparisons of the calculated rovibrational energy levels are established with results from different calculations reported in the literature.

An analytical method to predict efficiency of aircraft gearboxes

NASA Technical Reports Server (NTRS)

Anderson, N. E.; Loewenthal, S. H.; Black, J. D.

1984-01-01

A spur gear efficiency prediction method previously developed by the authors was extended to include power loss of planetary gearsets. A friction coefficient model was developed for MIL-L-7808 oil based on disc machine data. This combined with the recent capability of predicting losses in spur gears of nonstandard proportions allows the calculation of power loss for complete aircraft gearboxes that utilize spur gears. The method was applied to the T56/501 turboprop gearbox and compared with measured test data. Bearing losses were calculated with large scale computer programs. Breakdowns of the gearbox losses point out areas for possible improvement.

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE PAGES

Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2016-06-30

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

The coupled three-dimensional wave packet approach to reactive scattering

NASA Astrophysics Data System (ADS)

Marković, Nikola; Billing, Gert D.

1994-01-01

A recently developed scheme for time-dependent reactive scattering calculations using three-dimensional wave packets is applied to the D+H2 system. The present method is an extension of a previously published semiclassical formulation of the scattering problem and is based on the use of hyperspherical coordinates. The convergence requirements are investigated by detailed calculations for total angular momentum J equal to zero and the general applicability of the method is demonstrated by solving the J=1 problem. The inclusion of the geometric phase is also discussed and its effect on the reaction probability is demonstrated.

Feasibility of supersonic diode pumped alkali lasers: Model calculations

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

Barmashenko, B. D.; Rosenwaks, S.

The feasibility of supersonic operation of diode pumped alkali lasers (DPALs) is studied for Cs and K atoms applying model calculations, based on a semi-analytical model previously used for studying static and subsonic flow DPALs. The operation of supersonic lasers is compared with that measured and modeled in subsonic lasers. The maximum power of supersonic Cs and K lasers is found to be higher than that of subsonic lasers with the same resonator and alkali density at the laser inlet by 25% and 70%, respectively. These results indicate that for scaling-up the power of DPALs, supersonic expansion should be considered.

Atomizing-gas temperature effect on cryogenic spray dropsize

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1993-01-01

Correlating expressions for two-phase flow breakup of liquid nitrogen, LN2, jets in sonic velocity nitrogen gasflows were obtained for an atomizing-gas temperature range of 111 to 442 K. The correlations were based on characteristic dropsize measurements obtained with a scattered-light scanner. The effect of droplet vaporization on the measurements of the volume-median dropsize was calculated by using previously determined heat and momentum transfer expressions for droplets evaporating in high-velocity gasflow. Finally, the dropsize of the originally unvaporized spray was calculated, normalized with respect to jet diameter and correlated with atomizing-gas flowrate and temperature.

Theoretical foundations for quantitative paleogenetics. III - The molecular divergence of nucleic acids and proteins for the case of genetic events of unequal probability

NASA Technical Reports Server (NTRS)

Holmquist, R.; Pearl, D.

1980-01-01

Theoretical equations are derived for molecular divergence with respect to gene and protein structure in the presence of genetic events with unequal probabilities: amino acid and base compositions, the frequencies of nucleotide replacements, the usage of degenerate codons, the distribution of fixed base replacements within codons and the distribution of fixed base replacements among codons. Results are presented in the form of tables relating the probabilities of given numbers of codon base changes with respect to the original codon for the alpha hemoglobin, beta hemoglobin, myoglobin, cytochrome c and parvalbumin group gene families. Application of the calculations to the rabbit alpha and beta hemoglobin mRNAs and proteins indicates that the genes are separated by about 425 fixed based replacements distributed over 114 codon sites, which is a factor of two greater than previous estimates. The theoretical results also suggest that many more base replacements are required to effect a given gene or protein structural change than previously believed.

Microscopic approach based on a multiscale algebraic version of the resonating group model for radiative capture reactions

NASA Astrophysics Data System (ADS)

Solovyev, Alexander S.; Igashov, Sergey Yu.

2017-12-01

A microscopic approach to description of radiative capture reactions based on a multiscale algebraic version of the resonating group model is developed. The main idea of the approach is to expand wave functions of discrete spectrum and continuum for a nuclear system over different bases of the algebraic version of the resonating group model. These bases differ from each other by values of oscillator radius playing a role of scale parameter. This allows us in a unified way to calculate total and partial cross sections (astrophysical S factors) as well as branching ratio for the radiative capture reaction, to describe phase shifts for the colliding nuclei in the initial channel of the reaction, and at the same time to reproduce breakup thresholds of the final nucleus. The approach is applied to the theoretical study of the mirror 3H(α ,γ )7Li and 3He(α ,γ )7Be reactions, which are of great interest to nuclear astrophysics. The calculated results are compared with existing experimental data and with our previous calculations in the framework of the single-scale algebraic version of the resonating group model.

Comparison of alternative weight recalibration methods for diagnosis-related groups

PubMed Central

Rogowski, Jeannette Roskamp; Byrne, Daniel J.

1990-01-01

In this article, alternative methodologies for recalibration of the diagnosis-related group (DRG) weights are examined. Based on 1984 data, cost and charge-based weights are less congruent than those calculated with 1981 data. Previous studies using 1981 data demonstrated that cost- and charge-based weights were not very different. Charge weights result in higher payments to surgical DRGs and lower payments to medical DRGs, relative to cost weights. At the provider level, charge weights result in higher payments to large urban hospitals and teaching hospitals, relative to cost weights. PMID:10113568

Comparison of Newer IOL Power Calculation Methods for Eyes With Previous Radial Keratotomy

PubMed Central

Ma, Jack X.; Tang, Maolong; Wang, Li; Weikert, Mitchell P.; Huang, David; Koch, Douglas D.

2016-01-01

Purpose To evaluate the accuracy of the optical coherence tomography–based (OCT formula) and Barrett True K (True K) intraocular lens (IOL) calculation formulas in eyes with previous radial keratotomy (RK). Methods In 95 eyes of 65 patients, using the actual refraction following cataract surgery as target refraction, the predicted IOL power for each method was calculated. The IOL prediction error (PE) was obtained by subtracting the predicted IOL power from the implanted IOL power. The arithmetic IOL PE and median refractive PE were calculated and compared. Results All formulas except the True K produced hyperopic IOL PEs at 1 month, which decreased at ≥4 months (all P < 0.05). For the double-K Holladay 1, OCT formula, True K, and average of these three formulas (Average), the median absolute refractive PEs were, respectively, 0.78 diopters (D), 0.74 D, 0.60 D, and 0.59 D at 1 month; 0.69 D, 0.77 D, 0.77 D, and 0.61 D at 2 to 3 months; and 0.34 D, 0.65 D, 0.69 D, and 0.46 D at ≥4 months. The Average produced significantly smaller refractive PE than did the double-K Holladay 1 at 1 month (P < 0.05). There were no significant differences in refractive PEs among formulas at 4 months. Conclusions The OCT formula and True K were comparable to the double-K Holladay 1 method on the ASCRS (American Society of Cataract and Refractive Surgery) calculator. The Average IOL power on the ASCRS calculator may be considered when selecting the IOL power. Further improvements in the accuracy of IOL power calculation in RK eyes are desirable. PMID:27409468

Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

NASA Astrophysics Data System (ADS)

Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

External validation of urinary PCA3-based nomograms to individually predict prostate biopsy outcome.

PubMed

Auprich, Marco; Haese, Alexander; Walz, Jochen; Pummer, Karl; de la Taille, Alexandre; Graefen, Markus; de Reijke, Theo; Fisch, Margit; Kil, Paul; Gontero, Paolo; Irani, Jacques; Chun, Felix K-H

2010-11-01

Prior to safely adopting risk stratification tools, their performance must be tested in an external patient cohort. To assess accuracy and generalizability of previously reported, internally validated, prebiopsy prostate cancer antigen 3 (PCA3) gene-based nomograms when applied to a large, external, European cohort of men at risk of prostate cancer (PCa). Biopsy data, including urinary PCA3 score, were available for 621 men at risk of PCa who were participating in a European multi-institutional study. All patients underwent a ≥10-core prostate biopsy. Biopsy indication was based on suspicious digital rectal examination, persistently elevated prostate-specific antigen level (2.5-10 ng/ml) and/or suspicious histology (atypical small acinar proliferation of the prostate, >/= two cores affected by high-grade prostatic intraepithelial neoplasia in first set of biopsies). PCA3 scores were assessed using the Progensa assay (Gen-Probe Inc, San Diego, CA, USA). According to the previously reported nomograms, different PCA3 score codings were used. The probability of a positive biopsy was calculated using previously published logistic regression coefficients. Predicted outcomes were compared to the actual biopsy results. Accuracy was calculated using the area under the curve as a measure of discrimination; calibration was explored graphically. Biopsy-confirmed PCa was detected in 255 (41.1%) men. Median PCA3 score of biopsy-negative versus biopsy-positive men was 20 versus 48 in the total cohort, 17 versus 47 at initial biopsy, and 37 versus 53 at repeat biopsy (all p≤0.002). External validation of all four previously reported PCA3-based nomograms demonstrated equally high accuracy (0.73-0.75) and excellent calibration. The main limitations of the study reside in its early detection setting, referral scenario, and participation of only tertiary-care centers. In accordance with the original publication, previously developed PCA3-based nomograms achieved high accuracy and sufficient calibration. These novel nomograms represent robust tools and are thus generalizable to European men at risk of harboring PCa. Consequently, in presence of a PCA3 score, these nomograms may be safely used to assist clinicians when prostate biopsy is contemplated. Copyright © 2010 European Association of Urology. Published by Elsevier B.V. All rights reserved.

DFT-based ab initio MD simulation of the ionic conduction in doped ZrO₂ systems under epitaxial strain.

PubMed

Oka, M; Kamisaka, H; Fukumura, T; Hasegawa, T

2015-11-21

The oxygen ionic conduction in ZrO2 systems under tensile epitaxial strain was investigated by performing ab initio molecular dynamics (MD) calculations based on density functional theory (DFT) to elucidate the essential factors in the colossal ionic conductivity observed in the yttria stabilized ZrO2 (YSZ)/SrTiO3 heterostructure. Three factors were evaluated: lattice strain, oxygen vacancies, and dopants. Phonon calculations based on density functional perturbation theory (DFPT) were used to obtain the most stable structure for nondoped ZrO2 under 7% tensile strain along the a- and b-axes. This structure has the space group Pbcn, which is entirely different from that of cubic ZrO2, suggesting that previous ab initio MD calculations assuming cubic ZrO2 may have overestimated the ionic conductivity due to relaxation from the initial structure to the stable structure (Pbcn). Our MD calculations revealed that the ionic conductivity is enhanced only when tensile strain and oxygen vacancies are incorporated, although the presently obtained diffusion constant is far below the range for the colossal ionic conduction experimentally observed. The enhanced ionic conductivity is due to the combined effects of oxygen sublattice formation induced by strain and deformation of this sublattice by oxygen vacancies.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas.

PubMed

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-28

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas

NASA Astrophysics Data System (ADS)

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-01

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Automation and uncertainty analysis of a method for in-vivo range verification in particle therapy.

PubMed

Frey, K; Unholtz, D; Bauer, J; Debus, J; Min, C H; Bortfeld, T; Paganetti, H; Parodi, K

2014-10-07

We introduce the automation of the range difference calculation deduced from particle-irradiation induced β(+)-activity distributions with the so-called most-likely-shift approach, and evaluate its reliability via the monitoring of algorithm- and patient-specific uncertainty factors. The calculation of the range deviation is based on the minimization of the absolute profile differences in the distal part of two activity depth profiles shifted against each other. Depending on the workflow of positron emission tomography (PET)-based range verification, the two profiles under evaluation can correspond to measured and simulated distributions, or only measured data from different treatment sessions. In comparison to previous work, the proposed approach includes an automated identification of the distal region of interest for each pair of PET depth profiles and under consideration of the planned dose distribution, resulting in the optimal shift distance. Moreover, it introduces an estimate of uncertainty associated to the identified shift, which is then used as weighting factor to 'red flag' problematic large range differences. Furthermore, additional patient-specific uncertainty factors are calculated using available computed tomography (CT) data to support the range analysis. The performance of the new method for in-vivo treatment verification in the clinical routine is investigated with in-room PET images for proton therapy as well as with offline PET images for proton and carbon ion therapy. The comparison between measured PET activity distributions and predictions obtained by Monte Carlo simulations or measurements from previous treatment fractions is performed. For this purpose, a total of 15 patient datasets were analyzed, which were acquired at Massachusetts General Hospital and Heidelberg Ion-Beam Therapy Center with in-room PET and offline PET/CT scanners, respectively. Calculated range differences between the compared activity distributions are reported in a 2D map in beam-eye-view. In comparison to previously proposed approaches, the new most-likely-shift method shows more robust results for assessing in-vivo the range from strongly varying PET distributions caused by differing patient geometry, ion beam species, beam delivery techniques, PET imaging concepts and counting statistics. The additional visualization of the uncertainties and the dedicated weighting strategy contribute to the understanding of the reliability of observed range differences and the complexity in the prediction of activity distributions. The proposed method promises to offer a feasible technique for clinical routine of PET-based range verification.

Automation and uncertainty analysis of a method for in-vivo range verification in particle therapy

NASA Astrophysics Data System (ADS)

Frey, K.; Unholtz, D.; Bauer, J.; Debus, J.; Min, C. H.; Bortfeld, T.; Paganetti, H.; Parodi, K.

2014-10-01

We introduce the automation of the range difference calculation deduced from particle-irradiation induced β+-activity distributions with the so-called most-likely-shift approach, and evaluate its reliability via the monitoring of algorithm- and patient-specific uncertainty factors. The calculation of the range deviation is based on the minimization of the absolute profile differences in the distal part of two activity depth profiles shifted against each other. Depending on the workflow of positron emission tomography (PET)-based range verification, the two profiles under evaluation can correspond to measured and simulated distributions, or only measured data from different treatment sessions. In comparison to previous work, the proposed approach includes an automated identification of the distal region of interest for each pair of PET depth profiles and under consideration of the planned dose distribution, resulting in the optimal shift distance. Moreover, it introduces an estimate of uncertainty associated to the identified shift, which is then used as weighting factor to ‘red flag’ problematic large range differences. Furthermore, additional patient-specific uncertainty factors are calculated using available computed tomography (CT) data to support the range analysis. The performance of the new method for in-vivo treatment verification in the clinical routine is investigated with in-room PET images for proton therapy as well as with offline PET images for proton and carbon ion therapy. The comparison between measured PET activity distributions and predictions obtained by Monte Carlo simulations or measurements from previous treatment fractions is performed. For this purpose, a total of 15 patient datasets were analyzed, which were acquired at Massachusetts General Hospital and Heidelberg Ion-Beam Therapy Center with in-room PET and offline PET/CT scanners, respectively. Calculated range differences between the compared activity distributions are reported in a 2D map in beam-eye-view. In comparison to previously proposed approaches, the new most-likely-shift method shows more robust results for assessing in-vivo the range from strongly varying PET distributions caused by differing patient geometry, ion beam species, beam delivery techniques, PET imaging concepts and counting statistics. The additional visualization of the uncertainties and the dedicated weighting strategy contribute to the understanding of the reliability of observed range differences and the complexity in the prediction of activity distributions. The proposed method promises to offer a feasible technique for clinical routine of PET-based range verification.

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO.

PubMed

Hamad, I J; Manuel, L O; Aligia, A A

2018-04-27

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t-J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t-J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO

NASA Astrophysics Data System (ADS)

Hamad, I. J.; Manuel, L. O.; Aligia, A. A.

2018-04-01

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t -J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t -J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

Gilmore, K.; Vinson, John; Shirley, E. L.; Prendergast, D.; Pemmaraju, C. D.; Kas, J. J.; Vila, F. D.; Rehr, J. J.

2015-12-01

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and both resonant and non-resonant inelastic X-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by ABINIT or QuantumESPRESSO, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as OCEAN (Obtaining Core Excitations from Ab initio electronic structure and NBSE) (Vinson et al., 2011). Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq3) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

Global optimization method based on ray tracing to achieve optimum figure error compensation

NASA Astrophysics Data System (ADS)

Liu, Xiaolin; Guo, Xuejia; Tang, Tianjin

2017-02-01

Figure error would degrade the performance of optical system. When predicting the performance and performing system assembly, compensation by clocking of optical components around the optical axis is a conventional but user-dependent method. Commercial optical software cannot optimize this clocking. Meanwhile existing automatic figure-error balancing methods can introduce approximate calculation error and the build process of optimization model is complex and time-consuming. To overcome these limitations, an accurate and automatic global optimization method of figure error balancing is proposed. This method is based on precise ray tracing to calculate the wavefront error, not approximate calculation, under a given elements' rotation angles combination. The composite wavefront error root-mean-square (RMS) acts as the cost function. Simulated annealing algorithm is used to seek the optimal combination of rotation angles of each optical element. This method can be applied to all rotational symmetric optics. Optimization results show that this method is 49% better than previous approximate analytical method.

Generalized stacking fault energies of alloys.

PubMed

Li, Wei; Lu, Song; Hu, Qing-Miao; Kwon, Se Kyun; Johansson, Börje; Vitos, Levente

2014-07-02

The generalized stacking fault energy (γ surface) provides fundamental physics for understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation, we calculate the γ surface for the disordered Cu-Al, Cu-Zn, Cu-Ga, Cu-Ni, Pd-Ag and Pd-Au alloys. Studying the effect of segregation of the solute to the stacking fault planes shows that only the local chemical composition affects the γ surface. The calculated alloying trends are discussed using the electronic band structure of the base and distorted alloys.Based on our γ surface results, we demonstrate that the previous revealed 'universal scaling law' between the intrinsic energy barriers (IEBs) is well obeyed in random solid solutions. This greatly simplifies the calculations of the twinning measure parameters or the critical twinning stress. Adopting two twinnability measure parameters derived from the IEBs, we find that in binary Cu alloys, Al, Zn and Ga increase the twinnability, while Ni decreases it. Aluminum and gallium yield similar effects on the twinnability.

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

PubMed Central

Zhou, Yu-Ping; Jiang, Jin-Wu

2017-01-01

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene. PMID:28349983

Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

PubMed

Qian, Wen; Zhang, Weibin; Zong, Hehou; Gao, Guofang; Zhou, Yang; Zhang, Chaoyang

2016-01-01

The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.

Geometrical optics approach in liquid crystal films with three-dimensional director variations.

PubMed

Panasyuk, G; Kelly, J; Gartland, E C; Allender, D W

2003-04-01

A formal geometrical optics approach (GOA) to the optics of nematic liquid crystals whose optic axis (director) varies in more than one dimension is described. The GOA is applied to the propagation of light through liquid crystal films whose director varies in three spatial dimensions. As an example, the GOA is applied to the calculation of light transmittance for the case of a liquid crystal cell which exhibits the homeotropic to multidomainlike transition (HMD cell). Properties of the GOA solution are explored, and comparison with the Jones calculus solution is also made. For variations on a smaller scale, where the Jones calculus breaks down, the GOA provides a fast, accurate method for calculating light transmittance. The results of light transmittance calculations for the HMD cell based on the director patterns provided by two methods, direct computer calculation and a previously developed simplified model, are in good agreement.

Stress drop with constant, scale independent seismic efficiency and overshoot

USGS Publications Warehouse

Beeler, N.M.

2001-01-01

To model dissipated and radiated energy during earthquake stress drop, I calculate dynamic fault slip using a single degree of freedom spring-slider block and a laboratory-based static/kinetic fault strength relation with a dynamic stress drop proportional to effective normal stress. The model is scaled to earthquake size assuming a circular rupture; stiffness varies inversely with rupture radius, and rupture duration is proportional to radius. Calculated seismic efficiency, the ratio of radiated to total energy expended during stress drop, is in good agreement with laboratory and field observations. Predicted overshoot, a measure of how much the static stress drop exceeds the dynamic stress drop, is higher than previously published laboratory and seismic observations and fully elasto-dynamic calculations. Seismic efficiency and overshoot are constant, independent of normal stress and scale. Calculated variation of apparent stress with seismic moment resembles the observational constraints of McGarr [1999].

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

Predicting the ash behavior during biomass combustion in FBC conditions by combining advanced fuel analyses with thermodynamic multicomponent equilibrium calculations

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

Skrifvars, B.J.; Blomquist, J.P.; Hupa, M.

1998-12-31

Previous work at Aabo Akademi University has focused on identification and quantification of various sintering mechanisms which are relevant for problematic ash behavior during biomass combustion in fluidized bed combustion conditions, and on multi-component multi-phase thermodynamic phase equilibrium calculations of ash chemistry in these conditions. In both areas new information has been developed and useful modeling capabilities have been created. Based on the previous work, the authors now present a novel approach of using a combination of an advanced fuel analysis method and thermodynamic phase equilibrium calculations to predict the chemical and thermal behavior of the ash when firing biomass.more » Four different fuels [coal, forest residues, wood chips, and a mixture of forest residue and wood chips] were analyzed using the chemical fractionation analysis technique. Based on the results from these analyses, the authors formed two different ash fractions, (1) one fine sized fraction consisting of those elements found in the water and weak acid leach, and (2) a coarse ash particle fraction consisting of those elements found in the strong acid leach and non-leachable rest. The small sized ash fraction was then assumed to be carried up with the flue gases and consequently formed the base for any ash related problems in the flue gas channel. This fraction was therefore analyzed on its chemical and thermal behavior using multi-component multi-phase equilibrium calculations, by which the composition and the melting behavior was estimated as a function of the temperature. The amount of melt, which has earlier been found to be strongly related to problematic ash behavior, was finally expressed as a function of the temperature for the fraction. The coarse fraction was treated separately. Here the authors estimate the composition only. The paper discusses the results and their relevance to full scale combustion.« less

SU-F-T-81: Treating Nose Skin Using Energy and Intensity Modulated Electron Beams with Monte Carlo Based Dose Calculation

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

Jin, L; Fan, J; Eldib, A

Purpose: Treating nose skin with an electron beam is of a substantial challenge due to uneven nose surfaces and tissue heterogeneity, and consequently could have a great uncertainty of dose accuracy on the target. This work explored the method using Monte Carlo (MC)-based energy and intensity modulated electron radiotherapy (MERT), which would be delivered with a photon MLC in a standard medical linac (Artiste). Methods: The traditional treatment on the nose skin involves the usage of a bolus, often with a single energy electron beam. This work avoided using the bolus, and utilized mixed energies of electron beams. An in-housemore » developed Monte Carlo (MC)-based dose calculation/optimization planning system was employed for treatment planning. Phase space data (6, 9, 12 and 15 MeV) were used as an input source for MC dose calculations for the linac. To reduce the scatter-caused penumbra, a short SSD (61 cm) was used. A clinical case of the nose skin, which was previously treated with a single 9 MeV electron beam, was replanned with the MERT method. The resultant dose distributions were compared with the plan previously clinically used. The dose volume histogram of the MERT plan is calculated to examine the coverage of the planning target volume (PTV) and critical structure doses. Results: The target coverage and conformality in the MERT plan are improved as compared to the conventional plan. The MERT can provide more sufficient target coverage and less normal tissue dose underneath the nose skin. Conclusion: Compared to the conventional treatment technique, using MERT for the nose skin treatment has shown the dosimetric advantages in the PTV coverage and conformality. In addition, this technique eliminates the necessity of the cutout and bolus, which makes the treatment more efficient and accurate.« less

Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions

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

Dellon, Lauren D.; Sung, Chun-Yi; Robichaud, David J.

Bio-oil produced from biomass fast pyrolysis often requires catalytic upgrading to remove oxygen and acidic species over zeolite catalysts. The elementary reactions in the mechanism for this process involve carbenium and oxonium ions. In order to develop a detailed kinetic model for the catalytic upgrading of biomass, rate constants are required for these elementary reactions. The parameters in the Arrhenius equation can be related to thermodynamic properties through structure-reactivity relationships, such as the Evans-Polanyi relationship. For this relationship, enthalpies of formation of each species are required, which can be reasonably estimated using group additivity. However, the literature previously lacked groupmore » additivity values for oxygenates, oxonium ions, and oxygen-containing carbenium ions. In this work, 71 group additivity values for these types of groups were regressed, 65 of which had not been reported previously and six of which were newly estimated based on regression in the context of the 65 new groups. Heats of formation based on atomization enthalpy calculations for a set of reference molecules and isodesmic reactions for a small set of larger species for which experimental data was available were used to demonstrate the accuracy of the Gaussian-4 quantum mechanical method in estimating enthalpies of formation for species involving the moieties of interest. Isodesmic reactions for a total of 195 species were constructed from the reference molecules to calculate enthalpies of formation that were used to regress the group additivity values. The results showed an average deviation of 1.95 kcal/mol between the values calculated from Gaussian-4 and isodesmic reactions versus those calculated from the group additivity values that were newly regressed. Importantly, the new groups enhance the database for group additivity values, especially those involving oxonium ions.« less

Two-magnon excitations in resonant inelastic x-ray scattering studied within spin density wave formalism

NASA Astrophysics Data System (ADS)

Nomura, Takuji

2017-10-01

We study two-magnon excitations in resonant inelastic x-ray scattering (RIXS) at the transition-metal K edge. Instead of working with effective Heisenberg spin models, we work with a Hubbard-type model (d -p model) for a typical insulating cuprate La2CuO4 . For the antiferromagnetic ground state within the spin density wave (SDW) mean-field formalism, we calculate the dynamical correlation function within the random-phase approximation (RPA), and then obtain two-magnon excitation spectra by calculating the convolution of it. Coupling between the K -shell hole and the magnons in the intermediate state is calculated by means of diagrammatic perturbation expansion in the Coulomb interaction. The calculated momentum dependence of RIXS spectra agrees well with that of experiments. A notable difference from previous calculations based on the Heisenberg spin models is that RIXS spectra have a large two-magnon weight near the zone center, which may be confirmed by further careful high-resolution experiments.

42 CFR 422.258 - Calculation of benchmarks.

Code of Federal Regulations, 2011 CFR

2011-10-01

... section 1853(n)(2) of Act. The weights for each component are based on the phase-in period assigned each... phase-in period, the blended benchmark for an area for a year equals the section 1853(n)(2) of the Act... year after 2012, there is a change in the quartile in which an area is ranked compared to the previous...

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

PubMed Central

2011-01-01

We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations. They also improve the description of the syn region and the syn–anti balance as well as enhance MD simulations of various RNA structures. Although χOL can be combined with both ff99 and ff99bsc0, we recommend the latter. We do not recommend using χOL for B-DNA because it does not improve upon ff99bsc0 for canonical structures. However, it might be useful in simulations of DNA molecules containing syn nucleotides. Our parametrization is based on high-level QM calculations and differs from conventional parametrization approaches in that it incorporates some previously neglected solvation-related effects (which appear to be essential for obtaining correct anti/high-anti balance). Our χOL force field is compared with several previous glycosidic torsion parametrizations. PMID:21921995

Methods for Reachability-based Hybrid Controller Design

DTIC Science & Technology

2012-05-10

approaches for airport runways ( Teo and Tomlin, 2003). The results of the reachability calculations were validated in extensive simulations as well as...UAV flight experiments (Jang and Tomlin, 2005; Teo , 2005). While the focus of these previous applications lies largely in safety verification, the work...B([15, 0],a0)× [−π,π])\\ V,∀qi ∈ Q, where a0 = 30m is the protected radius (chosen based upon published data of the wingspan of a Boeing KC -135

Dynamic Tsunami Data Assimilation (DTDA) Based on Green's Function: Theory and Application

NASA Astrophysics Data System (ADS)

Wang, Y.; Satake, K.; Gusman, A. R.; Maeda, T.

2017-12-01

Tsunami data assimilation estimates the tsunami arrival time and height at Points of Interest (PoIs) by assimilating tsunami data observed offshore into a numerical simulation, without the need of calculating initial sea surface height at the source (Maeda et al., 2015). The previous tsunami data assimilation has two main problems: one is that it requires quite large calculating time because the tsunami wavefield of the whole interested region is computed continuously; another is that it relies on dense observation network such as Dense Oceanfloor Network system for Earthquakes and Tsunamis (DONET) in Japan or Cascadia Initiative (CI) in North America (Gusman et al., 2016), which is not practical for some area. Here we propose a new approach based on Green's function to speed up the tsunami data assimilation process and to solve the problem of sparse observation: Dynamic Tsunami Data Assimilation (DTDA). If the residual between the observed and calculated tsunami height is not zero, there will be an assimilation response around the station, usually a Gaussian-distributed sea surface displacement. The Green's function Gi,j is defined as the tsunami waveform at j-th grid caused by the propagation of assimilation response at i-th station. Hence, the forecasted waveforms at PoIs are calculated as the superposition of the Green's functions. In case of sparse observation, we could use the aircraft and satellite observations. The previous assimilation approach is not practical because it costs much time to assimilate moving observation, and to compute the tsunami wavefield of the interested region. In contrast, DTDA synthesizes the waveforms quickly as long as the Green's functions are calculated in advance. We apply our method to a hypothetic earthquake off the west coast of Sumatra Island similar to the 2004 Indian Ocean earthquake. Currently there is no dense observation network in that area, making it difficult for the previous assimilation approach. We used DTDA with aircraft and satellite observation above the Indian Ocean, to forecast the tsunami in Sri Lanka, India and Thailand. It shows that DTDA provides reliable tsunami forecasting for these countries, and the tsunami early warning can be issued half an hour before the tsunami arrives to reduce the damage along the coast.

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

Risk factors for cardiomyopathy syndrome (CMS) in Norwegian salmon farming.

PubMed

Bang Jensen, Britt; Brun, Edgar; Fineid, Birgitte; Larssen, Rolf Bjerke; Kristoffersen, Anja B

2013-12-12

Cardiomyopathy syndrome (CMS) has been an economically important disease in Norwegian aquaculture since the 1990s. In this study, data on monthly production characteristics and case registrations were combined in a cohort study and supplemented with a questionnaire-based case-control survey on management factors in order to identify risk factors for CMS. The cohort study included cases and controls from 2005 to 2012. From this dataset differences between all cases and controls were analyzed by a mixed effect multivariate logistic regression. From this we found that the probability of CMS increased with increasing time in the sea, infection pressure, and cohort size, and that cohorts which had previously been diagnosed with heart and skeletal muscle inflammation or which were in farms with a history of CMS in previous cohorts had double the odds of developing CMS. The model was then used to calculate the predicted value for each cohort from which additional data were obtained via the questionnaire-based survey and used as offset for calculating the probability of CMS in a semi-univariate analysis of additional risk factors. Finally, the model was used to calculate the probability of developing CMS in 100 different scenarios in which the cohorts were subject to increasingly worse conditions with regards to the risk factors from the dataset. We believe that this exercise is a good way of communicating the findings to farmers, so they can make informed decisions when trying to avoid CMS in their fish cohorts.

Comparison of Magnetic Resonance Imaging-based vocal tract area functions obtained from the same speaker in 1994 and 2002

PubMed Central

Story, Brad H.

2008-01-01

A new set of area functions for vowels has been obtained with Magnetic Resonance Imaging (MRI) from the same speaker as that previously reported in 1996 [Story, Titze, & Hoffman, JASA, 100, 537–554 (1996)]. The new area functions were derived from image data collected in 2002, whereas the previously reported area functions were based on MR images obtained in 1994. When compared, the new area function sets indicated a tendency toward a constricted pharyngeal region and expanded oral cavity relative to the previous set. Based on calculated formant frequencies and sensitivity functions, these morphological differences were shown to have the primary acoustic effect of systematically shifting the second formant (F2) downward in frequency. Multiple instances of target vocal tract shapes from a specific speaker provide additional sampling of the possible area functions that may be produced during speech production. This may be of benefit for understanding intra-speaker variability in vowel production and for further development of speech synthesizers and speech models that utilize area function information. PMID:18177162

Acid-base properties of Baltic Sea dissolved organic matter

NASA Astrophysics Data System (ADS)

Hammer, Karoline; Schneider, Bernd; Kuliński, Karol; Schulz-Bull, Detlef E.

2017-09-01

Calculations related to the marine CO2 system that are based on alkalinity data may be strongly biased if the contributions of organic compounds are ignored. In coastal seas, concentrations of dissolved organic matter (DOM) are frequently high and alkalinity from inorganic compounds is low. In this study, based on measurements of total alkalinity, total CO2, and pH, we determined the organic alkalinity, Aorg, in water from the central Baltic Sea. The maximum Aorg measured in the surface mixed layer during the spring bloom was > 50 μmol/kg-SW but the Aorg decreased with depth and approached zero below the permanent halocline. This behavior could be attributed to the decreased pH of deeper water layers. The data were used to calculate the bulk dissociation constant, KDOM, for marine DOM and the fraction f of dissolved organic carbon (DOC) that acts as a carrier for acid-base functional groups. The p KDOM (7.27) agreed well with the value (7.34) previously estimated in a preliminary study of organic alkalinity in the Baltic Sea. The fraction of carbon atoms carrying acid-base groups was 17% and was somewhat higher than previously reported (12%). Spike experiments performed using artificial seawater and three different humic/fulvic substances tested whether the acid-base properties of these substances explain the results of our field study. Specifically, Aorg was determined at different concentrations (DOC) of the added humic/fulvic substances. The relationship between Aorg and the DOC concentrations indicated that humic/fulvic substances are more acidic (p KDOM < 6.5) than the bulk DOC natural occurring in the Baltic Sea.

Numerical calculation of protein-ligand binding rates through solution of the Smoluchowski equation using smoothed particle hydrodynamics

DOE PAGES

Pan, Wenxiao; Daily, Michael; Baker, Nathan A.

2015-05-07

Background: The calculation of diffusion-controlled ligand binding rates is important for understanding enzyme mechanisms as well as designing enzyme inhibitors. Methods: We demonstrate the accuracy and effectiveness of a Lagrangian particle-based method, smoothed particle hydrodynamics (SPH), to study diffusion in biomolecular systems by numerically solving the time-dependent Smoluchowski equation for continuum diffusion. Unlike previous studies, a reactive Robin boundary condition (BC), rather than the absolute absorbing (Dirichlet) BC, is considered on the reactive boundaries. This new BC treatment allows for the analysis of enzymes with “imperfect” reaction rates. Results: The numerical method is first verified in simple systems and thenmore » applied to the calculation of ligand binding to a mouse acetylcholinesterase (mAChE) monomer. Rates for inhibitor binding to mAChE are calculated at various ionic strengths and compared with experiment and other numerical methods. We find that imposition of the Robin BC improves agreement between calculated and experimental reaction rates. Conclusions: Although this initial application focuses on a single monomer system, our new method provides a framework to explore broader applications of SPH in larger-scale biomolecular complexes by taking advantage of its Lagrangian particle-based nature.« less

Evaluation of the photoionization probability of H2+ by the trajectory semiclassical method

NASA Astrophysics Data System (ADS)

Arkhipov, D. N.; Astashkevich, S. A.; Mityureva, A. A.; Smirnov, V. V.

2018-07-01

The trajectory-based method for calculating the probabilities of transitions in the quantum system developed in our previous works and tested for atoms is applied to calculating the photoionization probability for the simplest molecule - hydrogen molecular ion. In a weak field it is established a good agreement between our photoionization cross section and the data obtained by other theoretical methods for photon energy in the range from one-photon ionization threshold up to 25 a.u. Photoionization cross section in the range 25 < ω ≤ 100 a.u. was calculated for the first time judging by the literature known to us. It is also confirmed that the trajectory method works in a wide range of the field magnitudes including superatomic values up to relativistic intensity.

Revised analysis of Ca 40 + Zr 96 fusion reactions

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

Esbensen, H.; Montagnoli, G.; Stefanini, A. M.

2016-03-10

Fusion data for 40Ca + 96Zr are analyzed by coupled-channels calculations that are based on a standard Woods-Saxon potential and include couplings to multiphonon excitations and transfer channels. The couplings to multiphonon excitations are the same as those used in a previous work. The transfer couplings are calibrated to reproduce the measured neutron transfer data. This type of calculation gives a poor fit to the fusion data. However, by multiplying the transfer couplings with a √2 one obtains an excellent fit. Finally, the scaling of the transfer strengths is supposed to simulate the combined effect of neutron and proton transfer,more » and the calculated one- and two-nucleon transfer cross sections are indeed in reasonable agreement with the measured cross sections.« less

Ab initio non-adiabatic study of the 4pσ B'' 1Σ+u state of H2

NASA Astrophysics Data System (ADS)

Glass-Maujean, M.; Schmoranzer, H.

2018-05-01

Fully ab initio non-adiabatic multichannel quantum defect calculations of the 4pσ B'' 1∑u+ energy levels, line intensities and widths, based on the latest quantum-chemical clamped-nuclei calculations of Wolniewicz and collaborators are presented for H2. The B″ state corresponds to the inner well of the ? state. The B'' v ≥ 1 levels are rapidly predissociated through vibrational coupling with the 3pσ B' 1Σ+u continuum so that coupled-equation calculations become unstable. Multichannel quantum defect theory, on the other hand, is demonstrated to be particularly suited to this situation. Experimental data as level energies, line intensities and dissociation widths were revisited and corrected. Reinvestigating previously published spectra, several new lines were assigned.

Application of a real-time, calculable limiting form of the Renyi entropy for molecular imaging of tumors.

PubMed

Marsh, Jon N; Wallace, Kirk D; McCarthy, John E; Wickerhauser, Mladen V; Maurizi, Brian N; Lanza, Gregory M; Wickline, Samuel A; Hughes, Michael S

2010-08-01

Previously, we reported new methods for ultrasound signal characterization using entropy, H(f); a generalized entropy, the Renyi entropy, I(f)(r); and a limiting form of Renyi entropy suitable for real-time calculation, I(f),(infinity). All of these quantities demonstrated significantly more sensitivity to subtle changes in scattering architecture than energy-based methods in certain settings. In this study, the real-time calculable limit of the Renyi entropy, I(f),(infinity), is applied for the imaging of angiogenic murine neovasculature in a breast cancer xenograft using a targeted contrast agent. It is shown that this approach may be used to reliably detect the accumulation of targeted nanoparticles at five minutes post-injection in this in vivo model.

Numerical Calculation of the Spectrum of the Severe (1%) Lighting Current and Its First Derivative

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

Brown, C G; Ong, M M; Perkins, M P

2010-02-12

Recently, the direct-strike lighting environment for the stockpile-to-target sequence was updated [1]. In [1], the severe (1%) lightning current waveforms for first and subsequent return strokes are defined based on Heidler's waveform. This report presents numerical calculations of the spectra of those 1% lightning current waveforms and their first derivatives. First, the 1% lightning current models are repeated here for convenience. Then, the numerical method for calculating the spectra is presented and tested. The test uses a double-exponential waveform and its first derivative, which we fit to the previous 1% direct-strike lighting environment from [2]. Finally, the resulting spectra aremore » given and are compared with those of the double-exponential waveform and its first derivative.« less

A biomechanical model for actively controlled snow ski bindings.

PubMed

Hull, M L; Ramming, J E

1980-11-01

Active control of snow ski bindings is a new design concept which potentially offers improved protection from lower extremity injury. Implementation of this concept entails measuring physical variables and calculating loading and/or deformation in injury prone musculoskeletal components. The subject of this paper is definition of a biomechanical model for calculating tibia torsion based on measurements of torsion loading between the boot and ski. Previous control schemes have used leg displacement only to indicate tibia torsion. The contributions of both inertial and velocity-dependent torques to tibia loading are explored and it is shown that both these moments must be included in addition to displacement-dependent moments. A new analog controller design which includes inertia, damping, and stiffness terms in the tibia load calculation is also presented.

Comparison of newer IOL power calculation methods for post-corneal refractive surgery eyes

PubMed Central

Wang, Li; Tang, Maolong; Huang, David; Weikert, Mitchell P.; Koch, Douglas D.

2015-01-01

Objective To compare the newer formulae, the optical coherence tomography based intraocular lens (IOL) power formula (OCT formula) and the Barrett True-K formula (True-K), to the methods on the ASCRS calculator in eyes with previous myopic LASIK/PRK. Design Prospective case series. Participants One-hundred and four eyes of 80 patients who had previous myopic LASIK/PRK and subsequent cataract surgery and IOL implantation. Methods Using the actual refraction following cataract surgery as target refraction, predicted IOL power for each method was calculated. The IOL prediction error (PE) was obtained by subtracting the predicted IOL power from the power of IOL implanted. Main outcome measures Arithmetic IOL PEs, variances of mean arithmetic IOL PE, median refractive PE and percent of eyes within 0.5 D and 1.0 D of refractive PE. Results OCT produced smaller variance of IOL PE than did Wang-Koch-Maloney, and Shammas (P<0.05). With the OCT, True-K No History, Wang-Koch-Maloney, Shammas, Haigis-L, and Average of these 5 formulas, respectively, the median refractive PEs were 0.35 D, 0.42 D, 0.51 D, 0.48 D, 0.39 D, and 0.35 D, and the % of eyes within 0.5 D of refractive PE were 68.3%, 58.7%, 50.0%, 52.9%, 55.8%, and 67.3%, and within 1.0 D of RPE, 92.3%, 90.4%, 86.9%, 88.5%, 90.4%, and 94.2%, respectively. The OCT formula had smaller refractive PE compared to Wang-Koch-Maloney and Shammas, and the Average approach produced significantly smaller refractive PE than did all methods except OCT (all P<0.05). Conclusions The OCT and True-K No History are promising formulas. The ASCRS IOL calculator has been updated to include the OCT and Barrett True K formulas. Trial registration Intraocular Lens Power Calculation After Laser Refractive Surgery Based on Optical Coherence Tomography (OCT IOL); Identifier: NCT00532051; www.ClinicalTrials.gov PMID:26459996

Fully automated lobe-based airway taper index calculation in a low dose MDCT CF study over 4 time-points

NASA Astrophysics Data System (ADS)

Weinheimer, Oliver; Wielpütz, Mark O.; Konietzke, Philip; Heussel, Claus P.; Kauczor, Hans-Ulrich; Brochhausen, Christoph; Hollemann, David; Savage, Dasha; Galbán, Craig J.; Robinson, Terry E.

2017-02-01

Cystic Fibrosis (CF) results in severe bronchiectasis in nearly all cases. Bronchiectasis is a disease where parts of the airways are permanently dilated. The development and the progression of bronchiectasis is not evenly distributed over the entire lungs - rather, individual functional units are affected differently. We developed a fully automated method for the precise calculation of lobe-based airway taper indices. To calculate taper indices, some preparatory algorithms are needed. The airway tree is segmented, skeletonized and transformed to a rooted acyclic graph. This graph is used to label the airways. Then a modified version of the previously validated integral based method (IBM) for airway geometry determination is utilized. The rooted graph, the airway lumen and wall information are then used to calculate the airway taper indices. Using a computer-generated phantom simulating 10 cross sections of airways we present results showing a high accuracy of the modified IBM. The new taper index calculation method was applied to 144 volumetric inspiratory low-dose MDCT scans. The scans were acquired from 36 children with mild CF at 4 time-points (baseline, 3 month, 1 year, 2 years). We found a moderate correlation with the visual lobar Brody bronchiectasis scores by three raters (r2 = 0.36, p < .0001). The taper index has the potential to be a precise imaging biomarker but further improvements are needed. In combination with other imaging biomarkers, taper index calculation can be an important tool for monitoring the progression and the individual treatment of patients with bronchiectasis.

Introducing the Global Fire WEather Database (GFWED)

NASA Astrophysics Data System (ADS)

Field, R. D.

2015-12-01

The Canadian Fire Weather Index (FWI) System is the mostly widely used fire danger rating system in the world. We have developed a global database of daily FWI System calculations beginning in 1980 called the Global Fire WEather Database (GFWED) gridded to a spatial resolution of 0.5° latitude by 2/3° longitude. Input weather data were obtained from the NASA Modern Era Retrospective-Analysis for Research (MERRA), and two different estimates of daily precipitation from rain gauges over land. FWI System Drought Code calculations from the gridded datasets were compared to calculations from individual weather station data for a representative set of 48 stations in North, Central and South America, Europe, Russia, Southeast Asia and Australia. Agreement between gridded calculations and the station-based calculations tended to be most different at low latitudes for strictly MERRA-based calculations. Strong biases could be seen in either direction: MERRA DC over the Mato Grosso in Brazil reached unrealistically high values exceeding DC=1500 during the dry season but was too low over Southeast Asia during the dry season. These biases are consistent with those previously-identified in MERRA's precipitation and reinforce the need to consider alternative sources of precipitation data. GFWED is being used by researchers around the world for analyzing historical relationships between fire weather and fire activity at large scales, in identifying large-scale atmosphere-ocean controls on fire weather, and calibration of FWI-based fire prediction models. These applications will be discussed. More information on GFWED can be found at http://data.giss.nasa.gov/impacts/gfwed/

Fiber optic based multiparametric spectroscopy in vivo: Toward a new quantitative tissue vitality index

NASA Astrophysics Data System (ADS)

Kutai-Asis, Hofit; Barbiro-Michaely, Efrat; Deutsch, Assaf; Mayevsky, Avraham

2006-02-01

In our previous publication (Mayevsky et al SPIE 5326: 98-105, 2004) we described a multiparametric fiber optic system enabling the evaluation of 4 physiological parameters as indicators of tissue vitality. Since the correlation between the various parameters may differ in various pathophysiological conditions there is a need for an objective quantitative index that will integrate the relative changes measured in real time by the multiparametric monitoring system into a single number-vitality index. Such an approach to calculate tissue vitality index is critical for the possibility to use such an instrument in clinical environments. In the current presentation we are reporting our preliminary results indicating that calculation of an objective tissue vitality index is feasible. We used an intuitive empirical approach based on the comparison between the calculated index by the computer and the subjective evaluation made by an expert in the field of physiological monitoring. We used the in vivo brain of rats as an animal model in our current studies. The rats were exposed to anoxia, ischemia and cortical spreading depression and the responses were recorded in real time. At the end of the monitoring session the results were analyzed and the tissue vitality index was calculated offline. Mitochondrial NADH, tissue blood flow and oxy-hemoglobin were used to calculate the vitality index of the brain in vivo, where each parameter received a different weight, in each experiment type based on their significance. It was found that the mitochondrial NADH response was the main factor affected the calculated vitality index.

Shading correction for cone-beam CT in radiotherapy: validation of dose calculation accuracy using clinical images

NASA Astrophysics Data System (ADS)

Marchant, T. E.; Joshi, K. D.; Moore, C. J.

2017-03-01

Cone-beam CT (CBCT) images are routinely acquired to verify patient position in radiotherapy (RT), but are typically not calibrated in Hounsfield Units (HU) and feature non-uniformity due to X-ray scatter and detector persistence effects. This prevents direct use of CBCT for re-calculation of RT delivered dose. We previously developed a prior-image based correction method to restore HU values and improve uniformity of CBCT images. Here we validate the accuracy with which corrected CBCT can be used for dosimetric assessment of RT delivery, using CBCT images and RT plans for 45 patients including pelvis, lung and head sites. Dose distributions were calculated based on each patient's original RT plan and using CBCT image values for tissue heterogeneity correction. Clinically relevant dose metrics were calculated (e.g. median and minimum target dose, maximum organ at risk dose). Accuracy of CBCT based dose metrics was determined using an "override ratio" method where the ratio of the dose metric to that calculated on a bulk-density assigned version of the image is assumed to be constant for each patient, allowing comparison to "gold standard" CT. For pelvis and head images the proportion of dose errors >2% was reduced from 40% to 1.3% after applying shading correction. For lung images the proportion of dose errors >3% was reduced from 66% to 2.2%. Application of shading correction to CBCT images greatly improves their utility for dosimetric assessment of RT delivery, allowing high confidence that CBCT dose calculations are accurate within 2-3%.

Antenna modeling considerations for accurate SAR calculations in human phantoms in close proximity to GSM cellular base station antennas.

PubMed

van Wyk, Marnus J; Bingle, Marianne; Meyer, Frans J C

2005-09-01

International bodies such as International Commission on Non-Ionizing Radiation Protection (ICNIRP) and the Institute for Electrical and Electronic Engineering (IEEE) make provision for human exposure assessment based on SAR calculations (or measurements) and basic restrictions. In the case of base station exposure this is mostly applicable to occupational exposure scenarios in the very near field of these antennas where the conservative reference level criteria could be unnecessarily restrictive. This study presents a variety of critical aspects that need to be considered when calculating SAR in a human body close to a mobile phone base station antenna. A hybrid FEM/MoM technique is proposed as a suitable numerical method to obtain accurate results. The verification of the FEM/MoM implementation has been presented in a previous publication; the focus of this study is an investigation into the detail that must be included in a numerical model of the antenna, to accurately represent the real-world scenario. This is accomplished by comparing numerical results to measurements for a generic GSM base station antenna and appropriate, representative canonical and human phantoms. The results show that it is critical to take the disturbance effect of the human phantom (a large conductive body) on the base station antenna into account when the antenna-phantom spacing is less than 300 mm. For these small spacings, the antenna structure must be modeled in detail. The conclusion is that it is feasible to calculate, using the proposed techniques and methodology, accurate occupational compliance zones around base station antennas based on a SAR profile and basic restriction guidelines. (c) 2005 Wiley-Liss, Inc.

Charge transport through DNA based electronic barriers

NASA Astrophysics Data System (ADS)

Patil, Sunil R.; Chawda, Vivek; Qi, Jianqing; Anantram, M. P.; Sinha, Niraj

2018-05-01

We report charge transport in electronic 'barriers' constructed by sequence engineering in DNA. Considering the ionization potentials of Thymine-Adenine (AT) and Guanine-Cytosine (GC) base pairs, we treat AT as 'barriers'. The effect of DNA conformation (A and B form) on charge transport is also investigated. Particularly, the effect of width of 'barriers' on hole transport is investigated. Density functional theory (DFT) calculations are performed on energy minimized DNA structures to obtain the electronic Hamiltonian. The quantum transport calculations are performed using the Landauer-Buttiker framework. Our main findings are contrary to previous studies. We find that a longer A-DNA with more AT base pairs can conduct better than shorter A-DNA with a smaller number of AT base pairs. We also find that some sequences of A-DNA can conduct better than a corresponding B-DNA with the same sequence. The counterions mediated charge transport and long range interactions are speculated to be responsible for counter-intuitive length and AT content dependence of conductance of A-DNA.

Calculating the habitable zones of multiple star systems with a new interactive Web site

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

Müller, Tobias W. A.; Haghighipour, Nader

We have developed a comprehensive methodology and an interactive Web site for calculating the habitable zone (HZ) of multiple star systems. Using the concept of spectral weight factor, as introduced in our previous studies of the calculations of HZ in and around binary star systems, we calculate the contribution of each star (based on its spectral energy distribution) to the total flux received at the top of the atmosphere of an Earth-like planet, and use the models of the HZ of the Sun to determine the boundaries of the HZ in multiple star systems. Our interactive Web site for carryingmore » out these calculations is publicly available at http://astro.twam.info/hz. We discuss the details of our methodology and present its application to some of the multiple star systems detected by the Kepler space telescope. We also present the instructions for using our interactive Web site, and demonstrate its capabilities by calculating the HZ for two interesting analytical solutions of the three-body problem.« less

New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.

PubMed

Ehresmann, Bernd; de Groot, Marcel J; Alex, Alexander; Clark, Timothy

2004-01-01

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity, and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors reported previously. The new descriptors show little correlation with those already in use. Furthermore, the principal components of the extended set of descriptors for the Maybridge data show that especially the descriptors based on the local electron affinity extend the variance in our set of descriptors, which we have previously shown to be relevant to physical properties. The first nine principal components are shown to be most significant. As an example of the usefulness of the new descriptors, we have set up a QSPR model for boiling points using both the old and new descriptors.

A Parametric Approach to Numerical Modeling of TKR Contact Forces

PubMed Central

Lundberg, Hannah J.; Foucher, Kharma C.; Wimmer, Markus A.

2009-01-01

In vivo knee contact forces are difficult to determine using numerical methods because there are more unknown forces than equilibrium equations available. We developed parametric methods for computing contact forces across the knee joint during the stance phase of level walking. Three-dimensional contact forces were calculated at two points of contact between the tibia and the femur, one on the lateral aspect of the tibial plateau, and one on the medial side. Muscle activations were parametrically varied over their physiologic range resulting in a solution space of contact forces. The obtained solution space was reasonably small and the resulting force pattern compared well to a previous model from the literature for kinematics and external kinetics from the same patient. Peak forces of the parametric model and the previous model were similar for the first half of the stance phase, but differed for the second half. The previous model did not take into account the transverse external moment about the knee and could not calculate muscle activation levels. Ultimately, the parametric model will result in more accurate contact force inputs for total knee simulators, as current inputs are not generally based on kinematics and kinetics inputs from TKR patients. PMID:19155015

Position-based dynamic of a particle system: a configurable algorithm to describe complex behaviour of continuum material starting from swarm robotics

NASA Astrophysics Data System (ADS)

dell'Erba, Ramiro

2018-04-01

In a previous work, we considered a two-dimensional lattice of particles and calculated its time evolution by using an interaction law based on the spatial position of the particles themselves. The model reproduced the behaviour of deformable bodies both according to the standard Cauchy model and second gradient theory; this success led us to use this method in more complex cases. This work is intended as the natural evolution of the previous one in which we shall consider both energy aspects, coherence with the principle of Saint Venant and we start to manage a more general tool that can be adapted to different physical phenomena, supporting complex effects like lateral contraction, anisotropy or elastoplasticity.

Numerical calculation of charge exchange cross sections for plasma diagnostics

NASA Astrophysics Data System (ADS)

Mendez, Luis

2016-09-01

The diagnostics of impurity density and temperature in the plasma core in tokamak plasmas is carried out by applying the charge exchange recombination spectroscopy (CXRS) technique, where a fast beam of H atoms collides with the plasma particles leading to electron capture reactions with the impurity ions. The diagnostics is based on the emission of the excited ions formed in the electron capture. The application of the CXRS requires the knowledge of accurate state-selective cross sections, which in general are not accessible experimentally, and the calculation of cross sections for the high n capture levels, required for the diagnostics in the intermediate energy domain of the probe beam, is particularly difficult. In this work, we present a lattice numerical method to solve the time dependent Schrödinger equation. The method is based on the GridTDSE package, it is applicable in the wide energy range 1 - 500 keV/u and can be used to assess the accuracy of previous calculations. The application of the method will be illustrated with calculations for collisions of multiply charged ions with H. Work partially supported by project ENE2014-52432-R (Secretaria de Estado de I+D+i, Spain).

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Implementation of Online Promethee Method for Poor Family Change Rate Calculation

NASA Astrophysics Data System (ADS)

Aji, Dhady Lukito; Suryono; Widodo, Catur Edi

2018-02-01

This research has been done online calculation of the rate of poor family change rate by using Preference Ranking Method of Organization Of Enrichment Evaluation (PROMETHEE) .This system is very useful to monitor poverty in a region as well as for administrative services related to poverty rate. The system consists of computer clients and servers connected via the internet network. Poor family residence data obtained from the government. In addition, survey data are inputted through the client computer in each administrative village and also 23 criteria of input in accordance with the established government. The PROMETHEE method is used to evaluate the value of poverty and its weight is used to determine poverty status. PROMETHEE output can also be used to rank the poverty of the registered population of the server based on the netflow value. The poverty rate is calculated based on the current poverty rate compared to the previous poverty rate. The rate results can be viewed online and real time on the server through numbers and graphs. From the test results can be seen that the system can classify poverty status, calculate the poverty rate change rate and can determine the value and poverty ranking of each population.

Thermodynamic aspect in using modified Boltzmann model as an acoustic probe for URu2Si2

NASA Astrophysics Data System (ADS)

Kwang-Hua, Chu Rainer

2018-05-01

The approximate system of equations describing ultrasonic attenuation propagating in many electrons of the heavy-fermion materials URu2Si2 under high magnetic fields were firstly derived and then calculated based on the modified Boltzmann model considering the microscopic contributions due to electronic fluids. A system of nonlinear partial differential coupled with integral equations were linearized firstly and approximately solved considering the perturbed thermodynamic equilibrium states. Our numerical data were compared with previous measurements using non-dimensional or normalized physical values. The rather good fit of our numerical calculations with experimental measurements confirms our present approach.

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

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

Ma, Jie; Wang, Lin-Wang, E-mail: lwwang@lbl.gov; Liu, Zhen-Fei

2016-06-27

We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

Nucleon form factors in generalized parton distributions at high momentum transfers

NASA Astrophysics Data System (ADS)

Sattary Nikkhoo, Negin; Shojaei, Mohammad Reza

2018-05-01

This paper aims at calculating the elastic form factors for a nucleon by considering the extended Regge and modified Gaussian ansatzes based on the generalized parton distributions. To reach this goal, we have considered three different parton distribution functions (PDFs) and have compared the obtained results among them for high momentum transfer ranges. Minimum free parameters have been applied in our parametrization. After achieving the form factors, we calculate the electric radius and the transversely unpolarized and polarized densities for the nucleon. Furthermore, we obtain the impact-parameter-dependent PDFs. Finally, we compare our obtained data with the results of previous studies.

Thermodynamic integration from classical to quantum mechanics.

PubMed

Habershon, Scott; Manolopoulos, David E

2011-12-14

We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable. © 2011 American Institute of Physics

Thermodynamic properties of gases dissolved in electrolyte solutions.

NASA Technical Reports Server (NTRS)

Tiepel, E. W.; Gubbins, K. E.

1973-01-01

A method based on perturbation theory for mixtures is applied to the prediction of thermodynamic properties of gases dissolved in electrolyte solutions. The theory is compared with experimental data for the dependence of the solute activity coefficient on concentration, temperature, and pressure; calculations are included for partial molal enthalpy and volume of the dissolved gas. The theory is also compared with previous theories for salt effects and found to be superior. The calculations are best for salting-out systems. The qualitative feature of salting-in is predicted by the theory, but quantitative predictions are not satisfactory for such systems; this is attributed to approximations made in evaluating the perturbation terms.

Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

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

Wampler, William R.; Myers, Samuel M.; Modine, Normand A.

2017-09-01

The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Melting slope of MgO from molecular dynamics and density functional theory

NASA Astrophysics Data System (ADS)

Tangney, Paul; Scandolo, Sandro

2009-09-01

We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure—a quantity for which a serious disagreement between theory and experiment has existed for almost 15 years. We find reasonable agreement with previous DFT results and with a very recent experimental determination of the slope. We pay particular attention to areas of possible weakness in theoretical calculations and conclude that the long-standing discrepancy with experiment could only be explained by a dramatic failure of existing density functionals or by flaws in the original experiment.

High resolution, MRI-based, segmented, computerized head phantom

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

Zubal, I.G.; Harrell, C.R.; Smith, E.O.

1999-01-01

The authors have created a high-resolution software phantom of the human brain which is applicable to voxel-based radiation transport calculations yielding nuclear medicine simulated images and/or internal dose estimates. A software head phantom was created from 124 transverse MRI images of a healthy normal individual. The transverse T2 slices, recorded in a 256x256 matrix from a GE Signa 2 scanner, have isotropic voxel dimensions of 1.5 mm and were manually segmented by the clinical staff. Each voxel of the phantom contains one of 62 index numbers designating anatomical, neurological, and taxonomical structures. The result is stored as a 256x256x128 bytemore » array. Internal volumes compare favorably to those described in the ICRP Reference Man. The computerized array represents a high resolution model of a typical human brain and serves as a voxel-based anthropomorphic head phantom suitable for computer-based modeling and simulation calculations. It offers an improved realism over previous mathematically described software brain phantoms, and creates a reference standard for comparing results of newly emerging voxel-based computations. Such voxel-based computations lead the way to developing diagnostic and dosimetry calculations which can utilize patient-specific diagnostic images. However, such individualized approaches lack fast, automatic segmentation schemes for routine use; therefore, the high resolution, typical head geometry gives the most realistic patient model currently available.« less

Synchrotron Protein Footprinting Supports Substrate Translocation by ClpA via ATP-Induced Movements of the D2 Loop

PubMed Central

Bohon, Jen; Jennings, Laura D.; Phillips, Christine M.; Licht, Stuart; Chance, Mark R.

2010-01-01

SUMMARY Synchrotron x-ray protein footprinting is used to study structural changes upon formation of the ClpA hexamer. Comparative solvent accessibilities between ClpA monomer and ClpA hexamer samples are in agreement throughout most of the sequence with calculations based on two previously proposed hexameric models. The data differ substantially from the proposed models in two parts of the structure: the D1 sensor 1 domain and the D2 loop region. The results suggest that these two regions can access alternate conformations in which their solvent protection is greater than in the structural models based on crystallographic data. In combination with previously reported structural data, the footprinting data provide support for a revised model in which the D2 loop contacts the D1 sensor 1 domain in the ATP-bound form of the complex. These data provide the first direct experimental support for the nucleotide-dependent D2 loop conformational change previously proposed to mediate substrate translocation. PMID:18682217

New standards for reducing gravity data: The North American gravity database

USGS Publications Warehouse

Hinze, W. J.; Aiken, C.; Brozena, J.; Coakley, B.; Dater, D.; Flanagan, G.; Forsberg, R.; Hildenbrand, T.; Keller, Gordon R.; Kellogg, J.; Kucks, R.; Li, X.; Mainville, A.; Morin, R.; Pilkington, M.; Plouff, D.; Ravat, D.; Roman, D.; Urrutia-Fucugauchi, J.; Veronneau, M.; Webring, M.; Winester, D.

2005-01-01

The North American gravity database as well as databases from Canada, Mexico, and the United States are being revised to improve their coverage, versatility, and accuracy. An important part of this effort is revising procedures for calculating gravity anomalies, taking into account our enhanced computational power, improved terrain databases and datums, and increased interest in more accurately defining long-wavelength anomaly components. Users of the databases may note minor differences between previous and revised database values as a result of these procedures. Generally, the differences do not impact the interpretation of local anomalies but do improve regional anomaly studies. The most striking revision is the use of the internationally accepted terrestrial ellipsoid for the height datum of gravity stations rather than the conventionally used geoid or sea level. Principal facts of gravity observations and anomalies based on both revised and previous procedures together with germane metadata will be available on an interactive Web-based data system as well as from national agencies and data centers. The use of the revised procedures is encouraged for gravity data reduction because of the widespread use of the global positioning system in gravity fieldwork and the need for increased accuracy and precision of anomalies and consistency with North American and national databases. Anomalies based on the revised standards should be preceded by the adjective "ellipsoidal" to differentiate anomalies calculated using heights with respect to the ellipsoid from those based on conventional elevations referenced to the geoid. ?? 2005 Society of Exploration Geophysicists. All rights reserved.

Validation of a Crowdsourcing Methodology for Developing a Knowledge Base of Related Problem-Medication Pairs.

PubMed

McCoy, A B; Wright, A; Krousel-Wood, M; Thomas, E J; McCoy, J A; Sittig, D F

2015-01-01

Clinical knowledge bases of problem-medication pairs are necessary for many informatics solutions that improve patient safety, such as clinical summarization. However, developing these knowledge bases can be challenging. We sought to validate a previously developed crowdsourcing approach for generating a knowledge base of problem-medication pairs in a large, non-university health care system with a widely used, commercially available electronic health record. We first retrieved medications and problems entered in the electronic health record by clinicians during routine care during a six month study period. Following the previously published approach, we calculated the link frequency and link ratio for each pair then identified a threshold cutoff for estimated problem-medication pair appropriateness through clinician review; problem-medication pairs meeting the threshold were included in the resulting knowledge base. We selected 50 medications and their gold standard indications to compare the resulting knowledge base to the pilot knowledge base developed previously and determine its recall and precision. The resulting knowledge base contained 26,912 pairs, had a recall of 62.3% and a precision of 87.5%, and outperformed the pilot knowledge base containing 11,167 pairs from the previous study, which had a recall of 46.9% and a precision of 83.3%. We validated the crowdsourcing approach for generating a knowledge base of problem-medication pairs in a large non-university health care system with a widely used, commercially available electronic health record, indicating that the approach may be generalizable across healthcare settings and clinical systems. Further research is necessary to better evaluate the knowledge, to compare crowdsourcing with other approaches, and to evaluate if incorporating the knowledge into electronic health records improves patient outcomes.

Validation of a Crowdsourcing Methodology for Developing a Knowledge Base of Related Problem-Medication Pairs

PubMed Central

Wright, A.; Krousel-Wood, M.; Thomas, E. J.; McCoy, J. A.; Sittig, D. F.

2015-01-01

Summary Background Clinical knowledge bases of problem-medication pairs are necessary for many informatics solutions that improve patient safety, such as clinical summarization. However, developing these knowledge bases can be challenging. Objective We sought to validate a previously developed crowdsourcing approach for generating a knowledge base of problem-medication pairs in a large, non-university health care system with a widely used, commercially available electronic health record. Methods We first retrieved medications and problems entered in the electronic health record by clinicians during routine care during a six month study period. Following the previously published approach, we calculated the link frequency and link ratio for each pair then identified a threshold cutoff for estimated problem-medication pair appropriateness through clinician review; problem-medication pairs meeting the threshold were included in the resulting knowledge base. We selected 50 medications and their gold standard indications to compare the resulting knowledge base to the pilot knowledge base developed previously and determine its recall and precision. Results The resulting knowledge base contained 26,912 pairs, had a recall of 62.3% and a precision of 87.5%, and outperformed the pilot knowledge base containing 11,167 pairs from the previous study, which had a recall of 46.9% and a precision of 83.3%. Conclusions We validated the crowdsourcing approach for generating a knowledge base of problem-medication pairs in a large non-university health care system with a widely used, commercially available electronic health record, indicating that the approach may be generalizable across healthcare settings and clinical systems. Further research is necessary to better evaluate the knowledge, to compare crowdsourcing with other approaches, and to evaluate if incorporating the knowledge into electronic health records improves patient outcomes. PMID:26171079

Numerical calculations of energy, nucleus size and coulomb decay rate for ddμ* resonance states in the variational approach using new wavefunctions

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Gheisari, R.; Kashian, S.

2006-02-01

This paper provides a theoretical complement to the experimental measurement of the population of excited dμ(2s) and dμ(1s) atoms in a deuterium. The population of these atoms plays an important role in a muon catalyzed fusion cycle. Symmetric and non-symmetric muonic molecular ions have been predicted to form in excited states in collisions between excited muonic atoms and hydrogen molecules. One example is the ddμ*, which is a muonic deuterium-deuterium symmetric ion in excited state and is initially produced in the interaction of dμ(2s) atoms with deuterium nuclei. Our calculations interpret the experimental findings in terms of the so-called side-path model. This model essentially deals with the interaction mentioned above in which the ddμ* ion undergoes Coulomb de-excitation where the excitation energy is shared between a dμ(1s) atom and one deuterium. The structure of ddμ* is studied here using the numerical, variational method and the given wavefunctions. Few resonance energies for ddμ* molecular states are calculated below the 2s threshold. For more precise assessment of the reliability of the given wavefunctions, the nucleus sizes and Coulomb decay rates for the zeroth, first and second vibrational meta-stable states of the mentioned ion are also calculated. The obtained results are close to those previously reported. The advantage of the given method over previous methods is that the used wavefunction has only two terms, which simplifies the calculations with the same results as those from the complicated coupled rearrangement channel method with a Gaussian basis set. These energies are the base data required for size, formation and decay rate calculations of the ddμ* ion.

The stability of gadolinium-based contrast agents in human serum: A reanalysis of literature data and association with clinical outcomes.

PubMed

Prybylski, John P; Semelka, Richard C; Jay, Michael

2017-05-01

To reanalyze literature data of gadolinium (Gd)-based contrast agents (GBCAs) in plasma with a kinetic model of dissociation to provide a comprehensive assessment of equilibrium conditions for linear GBCAs. Data for the release of Gd from GBCAs in human serum was extracted from a previous report in the literature and fit to a kinetic dissociation/association model. The conditional stabilities (logK cond ) and percent intact over time were calculated using the model rate constants. The correlations between clinical outcomes and logK cond or other stability indices were determined. The release curves for Omniscan®, gadodiamide, OptiMARK®, gadoversetamide Magnevist® and Multihance® were extracted and all fit well to the kinetic model. The logK cond s calculated from the rate constants were on the order of ~4-6, and were not significantly altered by excess ligand or phosphate. The stability constant based on the amount intact by the initial elimination half-life of GBCAs in plasma provided good correlation with outcomes observed in patients. Estimation of the kinetic constants for GBCA dissociation/association revealed that their stability in physiological fluid is much lower than previous approaches would suggest, which correlates well with deposition and pharmacokinetic observations of GBCAs in human patients. Copyright © 2017 Elsevier Inc. All rights reserved.

Analysis of Dynamic Fracture Compliance Based on Poroelastic Theory - Part II: Results of Numerical and Experimental Tests

NASA Astrophysics Data System (ADS)

Wang, Ding; Ding, Pin-bo; Ba, Jing

2018-03-01

In Part I, a dynamic fracture compliance model (DFCM) was derived based on the poroelastic theory. The normal compliance of fractures is frequency-dependent and closely associated with the connectivity of porous media. In this paper, we first compare the DFCM with previous fractured media theories in the literature in a full frequency range. Furthermore, experimental tests are performed on synthetic rock specimens, and the DFCM is compared with the experimental data in the ultrasonic frequency band. Synthetic rock specimens saturated with water have more realistic mineral compositions and pore structures relative to previous works in comparison with natural reservoir rocks. The fracture/pore geometrical and physical parameters can be controlled to replicate approximately those of natural rocks. P- and S-wave anisotropy characteristics with different fracture and pore properties are calculated and numerical results are compared with experimental data. Although the measurement frequency is relatively high, the results of DFCM are appropriate for explaining the experimental data. The characteristic frequency of fluid pressure equilibration calculated based on the specimen parameters is not substantially less than the measurement frequency. In the dynamic fracture model, the wave-induced fluid flow behavior is an important factor for the fracture-wave interaction process, which differs from the models at the high-frequency limits, for instance, Hudson's un-relaxed model.

Evaluation of the Eclipse eMC algorithm for bolus electron conformal therapy using a standard verification dataset.

PubMed

Carver, Robert L; Sprunger, Conrad P; Hogstrom, Kenneth R; Popple, Richard A; Antolak, John A

2016-05-08

The purpose of this study was to evaluate the accuracy and calculation speed of electron dose distributions calculated by the Eclipse electron Monte Carlo (eMC) algorithm for use with bolus electron conformal therapy (ECT). The recent com-mercial availability of bolus ECT technology requires further validation of the eMC dose calculation algorithm. eMC-calculated electron dose distributions for bolus ECT have been compared to previously measured TLD-dose points throughout patient-based cylindrical phantoms (retromolar trigone and nose), whose axial cross sections were based on the mid-PTV (planning treatment volume) CT anatomy. The phantoms consisted of SR4 muscle substitute, SR4 bone substitute, and air. The treatment plans were imported into the Eclipse treatment planning system, and electron dose distributions calculated using 1% and < 0.2% statistical uncertainties. The accuracy of the dose calculations using moderate smoothing and no smooth-ing were evaluated. Dose differences (eMC-calculated less measured dose) were evaluated in terms of absolute dose difference, where 100% equals the given dose, as well as distance to agreement (DTA). Dose calculations were also evaluated for calculation speed. Results from the eMC for the retromolar trigone phantom using 1% statistical uncertainty without smoothing showed calculated dose at 89% (41/46) of the measured TLD-dose points was within 3% dose difference or 3 mm DTA of the measured value. The average dose difference was -0.21%, and the net standard deviation was 2.32%. Differences as large as 3.7% occurred immediately distal to the mandible bone. Results for the nose phantom, using 1% statistical uncertainty without smoothing, showed calculated dose at 93% (53/57) of the measured TLD-dose points within 3% dose difference or 3 mm DTA. The average dose difference was 1.08%, and the net standard deviation was 3.17%. Differences as large as 10% occurred lateral to the nasal air cavities. Including smoothing had insignificant effects on the accuracy of the retromolar trigone phantom calculations, but reduced the accuracy of the nose phantom calculations in the high-gradient dose areas. Dose calculation times with 1% statistical uncertainty for the retromolar trigone and nose treatment plans were 30 s and 24 s, respectively, using 16 processors (Intel Xeon E5-2690, 2.9 GHz) on a framework agent server (FAS). In comparison, the eMC was significantly more accurate than the pencil beam algorithm (PBA). The eMC has comparable accuracy to the pencil beam redefinition algorithm (PBRA) used for bolus ECT planning and has acceptably low dose calculation times. The eMC accuracy decreased when smoothing was used in high-gradient dose regions. The eMC accuracy was consistent with that previously reported for accuracy of the eMC electron dose algorithm and shows that the algorithm is suitable for clinical implementation of bolus ECT.

The Dynamics of Glomerular Ultrafiltration in the Rat

PubMed Central

Brenner, Barry M.; Troy, Julia L.; Daugharty, Terrance M.

1971-01-01

Using a unique strain of Wistar rats endowed with glomeruli situated directly on the renal cortical surface, we measured glomerular capillary pressures using servo-nulling micropipette transducer techniques. Pressures in 12 glomerular capillaries from 7 rats averaged 60 cm H2O, or approximately 50% of mean systemic arterial values. Wave form characteristics for these glomerular capillaries were found to be remarkably similar to those of the central aorta. From similarly direct estimates of hydrostatic pressures in proximal tubules, and colloid osmotic pressures in systemic and efferent arteriolar plasmas, the net driving force for ultrafiltration was calculated. The average value of 14 cm H2O is lower by some two-thirds than the majority of estimates reported previously based on indirect techniques. Single nephron GFR (glomerular filtration rate) was also measured in these rats, thereby permitting calculation of the glomerular capillary ultrafiltration coefficient. The average value of 0.044 nl sec−1 cm H2O−1 glomerulus−1 is at least fourfold greater than previous estimates derived from indirect observations. PMID:5097578

Distillability of Werner states using entanglement witnesses and robust semidefinite programs

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

Vianna, Reinaldo O.; Departamento de Fisica, ICEX, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, 31270-901 Belo Horizonte, Minas Gerais; Doherty, Andrew C.

2006-11-15

We use robust semidefinite programs and entanglement witnesses to study the distillability of Werner states. We perform exact numerical calculations that show two-undistillability in a region of the state space, which was previously conjectured to be undistillable. We also introduce bases that yield interesting expressions for the distillability witnesses and for a tensor product of Werner states with an arbitrary number of copies.

25 CFR 39.207 - How does OIEP determine a school's funding for the school year?

Code of Federal Regulations, 2010 CFR

2010-04-01

... 5. Add together the total WSUs for all Bureau-funded schools. (f) Step 6. Calculate the value of a... for the previous 3 years. (g) Step 7. Multiply each school's WSU total by the base value of one WSU to... 25 Indians 1 2010-04-01 2010-04-01 false How does OIEP determine a school's funding for the school...

25 CFR 39.207 - How does OIEP determine a school's funding for the school year?

Code of Federal Regulations, 2011 CFR

2011-04-01

... 5. Add together the total WSUs for all Bureau-funded schools. (f) Step 6. Calculate the value of a... for the previous 3 years. (g) Step 7. Multiply each school's WSU total by the base value of one WSU to... 25 Indians 1 2011-04-01 2011-04-01 false How does OIEP determine a school's funding for the school...

The effect of isoflurane anesthesia on the electroencephalogram assessed by harmonic wavelet bicoherence-based indices

NASA Astrophysics Data System (ADS)

Li, Duan; Li, Xiaoli; Hagihira, Satoshi; Sleigh, Jamie W.

2011-10-01

Bicoherence quantifies the degree of quadratic phase coupling among different frequency components within a signal. Previous studies, using Fourier-based methods of bicoherence calculation (FBIC), have demonstrated that electroencephalographic bicoherence can be related to the end-tidal concentration of inhaled anesthetic drugs. However, FBIC methods require excessively long sections of the encephalogram. This problem might be overcome by the use of wavelet-based methods. In this study, we compare FBIC and a recently developed wavelet bicoherence (WBIC) method as a tool to quantify the effect of isoflurane on the electroencephalogram. We analyzed a set of previously published electroencephalographic data, obtained from 29 patients who underwent elective abdominal surgery under isoflurane general anesthesia combined with epidural anesthesia. Nine potential indices of the electroencephalographic anesthetic effect were obtained from the WBIC and FBIC techniques. The relationship between each index and end-tidal concentrations of isoflurane was evaluated using correlation coefficients (r), the inter-individual variations (CV) of index values, the coefficient of determination (R2) of the PKPD models and the prediction probability (PK). The WBIC-based indices tracked anesthetic effects better than the traditional FBIC-based ones. The DiagBic_En index (derived from the Shannon entropy of the diagonal bicoherence values) performed best [r = 0.79 (0.66-0.92), CV = 0.08 (0.05-0.12), R2 = 0.80 (0.75-0.85), PK = 0.79 (0.75-0.83)]. Short data segments of ~10-30 s were sufficient to reliably calculate the indices of WBIC. The wavelet-based bicoherence has advantages over the traditional Fourier-based bicoherence in analyzing volatile anesthetic effects on the electroencephalogram.

13C and (15)N chemical shift tensors in adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine.

PubMed

Stueber, Dirk; Grant, David M

2002-09-04

The (13)C and (15)N chemical shift tensor principal values for adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine are measured on natural abundance samples. Additionally, the (13)C and (15)N chemical shielding tensor principal values in these four nucleosides are calculated utilizing various theoretical approaches. Embedded ion method (EIM) calculations improve significantly the precision with which the experimental principal values are reproduced over calculations on the corresponding isolated molecules with proton-optimized geometries. The (13)C and (15)N chemical shift tensor orientations are reliably assigned in the molecular frames of the nucleosides based upon chemical shielding tensor calculations employing the EIM. The differences between principal values obtained in EIM calculations and in calculations on isolated molecules with proton positions optimized inside a point charge array are used to estimate the contributions to chemical shielding arising from intermolecular interactions. Moreover, the (13)C and (15)N chemical shift tensor orientations and principal values correlate with the molecular structure and the crystallographic environment for the nucleosides and agree with data obtained previously for related compounds. The effects of variations in certain EIM parameters on the accuracy of the shielding tensor calculations are investigated.

Consideration of the respiratory cycle asymmetry in the numerical modeling of the submicron particles deposition in the human nasal cavity

NASA Astrophysics Data System (ADS)

Ganimedov, V. L.; Muchnaya, M. I.

2017-10-01

A detailed study of the behavior of the U-shaped curve was conducted, which described deposition efficiency of inhaled particles in human nasal cavity. The particles in the range from 1 nm to 20 µm are considered. Calculations of air flow and particles deposition were carried out for symmetrical (idealized) and asymmetrical (real) breathing cycles at the same volume of inhaled air, which corresponded to calm breathing. The calculations were performed on the base of the mathematical model of the nasal cavity of healthy person using software package ANSYS (FLUENT 12). The comparison of the results was made between these calculations, and also with the results obtained at quasi-stationary statement of the problem for several values of flow rate. The comparison of the results of quasi-stationary calculations with available calculated and experimental data (in vivo i in vitro) was fulfilled previously. Good agreement of the results was obtained. It is shown that the real distribution of deposition efficiency as a function of the particle size can be obtained via a certain combination of the results of quasi-stationary calculations, without the use of laborious and time-consuming non-stationary calculation.

Nonlinear modelling of high-speed catenary based on analytical expressions of cable and truss elements

NASA Astrophysics Data System (ADS)

Song, Yang; Liu, Zhigang; Wang, Hongrui; Lu, Xiaobing; Zhang, Jing

2015-10-01

Due to the intrinsic nonlinear characteristics and complex structure of the high-speed catenary system, a modelling method is proposed based on the analytical expressions of nonlinear cable and truss elements. The calculation procedure for solving the initial equilibrium state is proposed based on the Newton-Raphson iteration method. The deformed configuration of the catenary system as well as the initial length of each wire can be calculated. Its accuracy and validity of computing the initial equilibrium state are verified by comparison with the separate model method, absolute nodal coordinate formulation and other methods in the previous literatures. Then, the proposed model is combined with a lumped pantograph model and a dynamic simulation procedure is proposed. The accuracy is guaranteed by the multiple iterative calculations in each time step. The dynamic performance of the proposed model is validated by comparison with EN 50318, the results of the finite element method software and SIEMENS simulation report, respectively. At last, the influence of the catenary design parameters (such as the reserved sag and pre-tension) on the dynamic performance is preliminarily analysed by using the proposed model.

On one-dimensional stretching functions for finite-difference calculations. [computational fluid dynamics

NASA Technical Reports Server (NTRS)

Vinokur, M.

1983-01-01

The class of one-dimensional stretching functions used in finite-difference calculations is studied. For solutions containing a highly localized region of rapid variation, simple criteria for a stretching function are derived using a truncation error analysis. These criteria are used to investigate two types of stretching functions. One an interior stretching function, for which the location and slope of an interior clustering region are specified. The simplest such function satisfying the criteria is found to be one based on the inverse hyperbolic sine. The other type of function is a two-sided stretching function, for which the arbitrary slopes at the two ends of the one-dimensional interval are specified. The simplest such general function is found to be one based on the inverse tangent. Previously announced in STAR as N80-25055

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell

NASA Astrophysics Data System (ADS)

Shimazaki, Tomomi; Nakajima, Takahito

2016-06-01

This paper discusses the exciton dissociation process at the donor-acceptor interface in organic photocells. In our previous study, we introduced a local temperature to handle the hot charge-transfer (CT) state and calculated the exciton dissociation probability based on the 1D organic semiconductor model [T. Shimazaki and T. Nakajima, Phys. Chem. Chem. Phys. 17, 12538 (2015)]. Although the hot CT state plays an essential role in exciton dissociations, the probabilities calculated are not high enough to efficiently separate bound electron-hole pairs. This paper focuses on the dimensional (entropy) effect together with the hot CT state effect and shows that cooperative behavior between both effects can improve the exciton dissociation process. In addition, we discuss cooperative effects with site-disorders and external-electric-fields.

Real-time driver fatigue detection based on face alignment

NASA Astrophysics Data System (ADS)

Tao, Huanhuan; Zhang, Guiying; Zhao, Yong; Zhou, Yi

2017-07-01

The performance and robustness of fatigue detection largely decrease if the driver with glasses. To address this issue, this paper proposes a practical driver fatigue detection method based on face alignment at 3000 FPS algorithm. Firstly, the eye regions of the driver are localized by exploiting 6 landmarks surrounding each eye. Secondly, the HOG features of the extracted eye regions are calculated and put into SVM classifier to recognize the eye state. Finally, the value of PERCLOS is calculated to determine whether the driver is drowsy or not. An alarm will be generated if the eye is closed for a specified period of time. The accuracy and real-time on testing videos with different drivers demonstrate that the proposed algorithm is robust and obtain better accuracy for driver fatigue detection compared with some previous method.

Gradient retention prediction of acid-base analytes in reversed phase liquid chromatography: a simplified approach for acetonitrile-water mobile phases.

PubMed

Andrés, Axel; Rosés, Martí; Bosch, Elisabeth

2014-11-28

In previous work, a two-parameter model to predict chromatographic retention of ionizable analytes in gradient mode was proposed. However, the procedure required some previous experimental work to get a suitable description of the pKa change with the mobile phase composition. In the present study this previous experimental work has been simplified. The analyte pKa values have been calculated through equations whose coefficients vary depending on their functional group. Forced by this new approach, other simplifications regarding the retention of the totally neutral and totally ionized species also had to be performed. After the simplifications were applied, new prediction values were obtained and compared with the previously acquired experimental data. The simplified model gave pretty good predictions while saving a significant amount of time and resources. Copyright © 2014 Elsevier B.V. All rights reserved.

Effects of diabetes definition on global surveillance of diabetes prevalence and diagnosis: a pooled analysis of 96 population-based studies with 331,288 participants.

PubMed

2015-08-01

Diabetes has been defined on the basis of different biomarkers, including fasting plasma glucose (FPG), 2-h plasma glucose in an oral glucose tolerance test (2hOGTT), and HbA1c. We assessed the effect of different diagnostic definitions on both the population prevalence of diabetes and the classification of previously undiagnosed individuals as having diabetes versus not having diabetes in a pooled analysis of data from population-based health examination surveys in different regions. We used data from 96 population-based health examination surveys that had measured at least two of the biomarkers used for defining diabetes. Diabetes was defined using HbA1c (HbA1c ≥6·5% or history of diabetes diagnosis or using insulin or oral hypoglycaemic drugs) compared with either FPG only or FPG-or-2hOGTT definitions (FPG ≥7·0 mmol/L or 2hOGTT ≥11·1 mmol/L or history of diabetes or using insulin or oral hypoglycaemic drugs). We calculated diabetes prevalence, taking into account complex survey design and survey sample weights. We compared the prevalences of diabetes using different definitions graphically and by regression analyses. We calculated sensitivity and specificity of diabetes diagnosis based on HbA1c compared with diagnosis based on glucose among previously undiagnosed individuals (ie, excluding those with history of diabetes or using insulin or oral hypoglycaemic drugs). We calculated sensitivity and specificity in each survey, and then pooled results using a random-effects model. We assessed the sources of heterogeneity of sensitivity by meta-regressions for study characteristics selected a priori. Population prevalence of diabetes based on FPG-or-2hOGTT was correlated with prevalence based on FPG alone (r=0·98), but was higher by 2-6 percentage points at different prevalence levels. Prevalence based on HbA1c was lower than prevalence based on FPG in 42·8% of age-sex-survey groups and higher in another 41·6%; in the other 15·6%, the two definitions provided similar prevalence estimates. The variation across studies in the relation between glucose-based and HbA1c-based prevalences was partly related to participants' age, followed by natural logarithm of per person gross domestic product, the year of survey, mean BMI, and whether the survey population was national, subnational, or from specific communities. Diabetes defined as HbA1c 6·5% or more had a pooled sensitivity of 52·8% (95% CI 51·3-54·3%) and a pooled specificity of 99·74% (99·71-99·78%) compared with FPG 7·0 mmol/L or more for diagnosing previously undiagnosed participants; sensitivity compared with diabetes defined based on FPG-or-2hOGTT was 30·5% (28·7-32·3%). None of the preselected study-level characteristics explained the heterogeneity in the sensitivity of HbA1c versus FPG. Different biomarkers and definitions for diabetes can provide different estimates of population prevalence of diabetes, and differentially identify people without previous diagnosis as having diabetes. Using an HbA1c-based definition alone in health surveys will not identify a substantial proportion of previously undiagnosed people who would be considered as having diabetes using a glucose-based test. Wellcome Trust, US National Institutes of Health. Copyright © 2015 NCD Risk Factor Collaboration. Open Access article distributed under the terms of CC BY. Published by Elsevier Ltd.. All rights reserved.

39 CFR 3010.22 - Calculation of less than annual limitation.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Postal Service files its notice of rate adjustment and dividing the sum by 12 (Recent Average). The partial year limitation is then calculated by dividing the Recent Average by the Recent Average from the most recent previous notice of rate adjustment (Previous Recent Average) applicable to each affected...

39 CFR 3010.22 - Calculation of less than annual limitation.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Postal Service files its notice of rate adjustment and dividing the sum by 12 (Recent Average). The partial year limitation is then calculated by dividing the Recent Average by the Recent Average from the most recent previous notice of rate adjustment (Previous Recent Average) applicable to each affected...

39 CFR 3010.22 - Calculation of less than annual limitation.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Postal Service files its notice of rate adjustment and dividing the sum by 12 (Recent Average). The partial year limitation is then calculated by dividing the Recent Average by the Recent Average from the most recent previous notice of rate adjustment (Previous Recent Average) applicable to each affected...

Three-body interactions and the elastic constants of hcp solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-09-01

The effect of three-body interactions on the elastic properties of hexagonal close packed solid 4He is investigated using variational path integral (VPI) Monte Carlo simulations. The solid's nonzero elastic constants are calculated, at T = 0 K and for a range of molar volumes from 7.88 cm3/mol to 20.78 cm3/mol, from the bulk modulus and the three pure shear constants C0, C66, and C44. Three-body interactions are accounted for using our recently reported perturbative treatment based on the nonadditive three-body potential of Cencek et al. Previous studies have attempted to account for the effect of three-body interactions on the elastic properties of solid 4He; however, these calculations have treated zero point motions using either the Einstein or Debye approximations, which are insufficient in the molar volume range where solid 4He is characterized as a quantum solid. Our VPI calculations allow for a more accurate treatment of the zero point motions which include atomic correlation. From these calculations, we find that agreement with the experimental bulk modulus is significantly improved when three-body interactions are considered. In addition, three-body interactions result in non-negligible differences in the calculated pure shear constants and nonzero elastic constants, particularly at higher densities, where differences of up to 26.5% are observed when three-body interactions are included. We compare to the available experimental data and find that our results are generally in as good or better agreement with experiment as previous theoretical investigations.

Precipitating Condensation Clouds in Substellar Atmospheres

NASA Technical Reports Server (NTRS)

Ackerman, Andrew S.; Marley, Mark S.; Gore, Warren J. (Technical Monitor)

2000-01-01

We present a method to calculate vertical profiles of particle size distributions in condensation clouds of giant planets and brown dwarfs. The method assumes a balance between turbulent diffusion and precipitation in horizontally uniform cloud decks. Calculations for the Jovian ammonia cloud are compared with previous methods. An adjustable parameter describing the efficiency of precipitation allows the new model to span the range of predictions from previous models. Calculations for the Jovian ammonia cloud are found to be consistent with observational constraints. Example calculations are provided for water, silicate, and iron clouds on brown dwarfs and on a cool extrasolar giant planet.

Self-consistent calculation of the Sommerfeld enhancement

DOE PAGES

Blum, Kfir; Sato, Ryosuke; Slatyer, Tracy R.

2016-06-08

A calculation of the Sommerfeld enhancement is presented and applied to the problem of s-wave non-relativistic dark matter annihilation. The difference from previous computations in the literature is that the effect of the underlying short-range scattering process is consistently included together with the long-range force in the effective QM Schrödinger problem. Our procedure satisfies partial-wave unitarity where previous calculations fail. We provide analytic results for some potentials of phenomenological relevance.

Assessing the Greenhouse Gas Emissions from Natural Gas Fired Power Plants

NASA Astrophysics Data System (ADS)

Hajny, K. D.; Shepson, P. B.; Rudek, J.; Stirm, B. H.; Kaeser, R.; Stuff, A. A.

2017-12-01

Natural gas is often discussed as a "bridge fuel" to transition to renewable energy as it only produces 51% the amount of CO2 per unit energy as coal. This, coupled with rapid increases in production fueled by technological advances, has led to a near tripling of natural gas used for electricity generation since 2005. One concern with this idea of a "bridge fuel" is that methane, the primary component of natural gas, is itself a potent greenhouse gas with 28 and 84 times the global warming potential of CO2 based on mass over a 100 and 20 year period, respectively. Studies have estimated that leaks from the point of extraction to end use of 3.2% would offset the climate benefits of natural gas. Previous work from our group saw that 3 combined cycle power plants emitted unburned CH4 from the stacks and leaked additional CH4 from equipment on site, but total loss rates were still less than 2.2%. Using Purdue's Airborne Laboratory for Atmospheric Research (ALAR) we completed additional aircraft based mass balance experiments combined with passes directly over power plant stacks to expand on the previous study. In this work, we have measured at 12 additional natural gas fired power plants including a mix of operation types (baseload, peaking, intermediate) and firing methods (combined cycle, simple thermal, combustion turbine). We have also returned to the 3 plants previously sampled to reinvestigate emissions for each of those, to assess reproducibility of the results. Here we report the comparison of reported continuous emissions monitoring systems (CEMS) data for CO2 to our emission rates calculated from mass balance experiments, as well as a comparison of calculated CH4 emission rates to estimated emission rates based on the EPA emission factor of 1 g CH4/mmbtu natural gas and CEMS reported heat input. We will also discuss emissions from a coal-fired plant which has been sampled by the group in the past and has since converted to natural gas. Lastly, we discuss the ratio of CH4 to CO2 in stack based emissions as it relates to our calculated emission rates and as compared to the same ratio for the emission factors.

A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}

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

Liang Jingjuan; Zhang Qinggang; Yang Chuanlu

2012-03-07

The analytic potential energy surface (APES) for the exchange reaction of HeH{sup +} (X{sup 1}{Sigma}{sup +}) + He at the lowest singlet state 1{sup 1}A{sup /} has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H{sup +}He (v= 0, 1, 2, j= 0) {yields} HeH{sup +}+ He by means ofmore » quasi-classical trajectory and compare them with the previous result in literature.« less

Cosmic ray exposure ages of iron meteorites, complex irradiation and the constancy of cosmic ray flux in the past

NASA Technical Reports Server (NTRS)

Marti, K.; Lavielle, B.; Regnier, S.

1984-01-01

While previous calculations of potassium ages assumed a constant cosmic ray flux and a single stage (no change in size) exposure of iron meteorites, present calculations relaxed these constancy assumptions and the results reveal multistage irradiations for some 25% of the meteorites studied, implying multiple breakup in space. The distribution of exposure ages suggests several major collisions (based on chemical composition and structure), although the calibration of age scales is not yet complete. It is concluded that shielding-corrected (corrections which depend on size and position of sample) production rates are consistent for the age bracket of 300 to 900 years. These production rates differ in a systematic way from those calculated for present day fluxes of cosmic rays (such as obtained for the last few million years).

Equation of state of solid, liquid and gaseous tantalum from first principles

DOE PAGES

Miljacic, Ljubomir; Demers, Steven; Hong, Qi-Jun; ...

2015-09-18

Here, we present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å 3/atom, temperature as high as 20000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very lowmore » density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.« less

Reference intervals for 24 laboratory parameters determined in 24-hour urine collections.

PubMed

Curcio, Raffaele; Stettler, Helen; Suter, Paolo M; Aksözen, Jasmin Barman; Saleh, Lanja; Spanaus, Katharina; Bochud, Murielle; Minder, Elisabeth; von Eckardstein, Arnold

2016-01-01

Reference intervals for many laboratory parameters determined in 24-h urine collections are either not publicly available or based on small numbers, not sex specific or not from a representative sample. Osmolality and concentrations or enzymatic activities of sodium, potassium, chloride, glucose, creatinine, citrate, cortisol, pancreatic α-amylase, total protein, albumin, transferrin, immunoglobulin G, α1-microglobulin, α2-macroglobulin, as well as porphyrins and their precursors (δ-aminolevulinic acid and porphobilinogen) were determined in 241 24-h urine samples of a population-based cohort of asymptomatic adults (121 men and 120 women). For 16 of these 24 parameters creatinine-normalized ratios were calculated based on 24-h urine creatinine. The reference intervals for these parameters were calculated according to the CLSI C28-A3 statistical guidelines. By contrast to most published reference intervals, which do not stratify for sex, reference intervals of 12 of 24 laboratory parameters in 24-h urine collections and of eight of 16 parameters as creatinine-normalized ratios differed significantly between men and women. For six parameters calculated as 24-h urine excretion and four parameters calculated as creatinine-normalized ratios no reference intervals had been published before. For some parameters we found significant and relevant deviations from previously reported reference intervals, most notably for 24-h urine cortisol in women. Ten 24-h urine parameters showed weak or moderate sex-specific correlations with age. By applying up-to-date analytical methods and clinical chemistry analyzers to 24-h urine collections from a large population-based cohort we provide as yet the most comprehensive set of sex-specific reference intervals calculated according to CLSI guidelines for parameters determined in 24-h urine collections.

Computational Thermodynamic Study to Predict Complex Phase Equilibria in the Nickel-Base Superalloy Rene N6

NASA Technical Reports Server (NTRS)

Copland, Evan H.; Jacobson, Nathan S.; Ritzert, Frank J.

2001-01-01

A previous study by Ritzert et al. on the formation and prediction of topologically closed packed (TCP) phases in the nickel-base superalloy Rene' N6 is re-examined with computational thermodynamics. The experimental data on phase distribution in forty-four alloys with a composition within the patent limits of the nickel-base superalloy Rene' N6 provide a good basis for comparison to and validation of a commercial nickel superalloy database used with ThermoCalc. Volume fraction of the phases and partitioning of the elements are determined for the forty-four alloys in this dataset. The baseline heat treatment of 400 h at 1366 K was used. This composition set is particularly interesting since small composition differences lead to dramatic changes in phase composition. In general the calculated values follow the experimental trends. However, the calculations indicated no TCP phase formation when the experimental measurements gave a volume percent of TCP phase less than 2 percent. When TCP phases were predicted, the calculations under-predict the volume percent of TCP phases by a factor of 2 to 8. The calculated compositions of the gamma and gamma' phases show fair agreement with the measurements. However, the calculated compositions of the P Phase do not agree with those measured. This may be due to inaccuracies in the model parameters for P phase and/or issues with the microprobe analyses of these phases. In addition, phase fraction diagrams and sigma and P phase solvus temperatures are calculated for each of the alloys. These calculations indicate that P phase is the primary TCP phase formed for the alloys considered here at 1366 K. Finally, a series of isopleths are calculated for each of the seven alloying elements. These show the effect of each alloying element on creating TCP phases.

An Examination of New Paradigms for Spline Approximations.

PubMed

Witzgall, Christoph; Gilsinn, David E; McClain, Marjorie A

2006-01-01

Lavery splines are examined in the univariate and bivariate cases. In both instances relaxation based algorithms for approximate calculation of Lavery splines are proposed. Following previous work Gilsinn, et al. [7] addressing the bivariate case, a rotationally invariant functional is assumed. The version of bivariate splines proposed in this paper also aims at irregularly spaced data and uses Hseih-Clough-Tocher elements based on the triangulated irregular network (TIN) concept. In this paper, the univariate case, however, is investigated in greater detail so as to further the understanding of the bivariate case.

Surface entropy of liquids via a direct Monte Carlo approach - Application to liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1990-01-01

Two methods are presented for a direct Monte Carlo evaluation of the surface entropy S(s) of a liquid interacting by specified, volume-independent potentials. The first method is based on an application of the approach of Ferrenberg and Swendsen (1988, 1989) to Monte Carlo simulations at two different temperatures; it gives much more reliable results for S(s) in liquid Si than previous calculations based on numerical differentiation. The second method expresses the surface entropy directly as a canonical average at fixed temperature.

Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model

PubMed Central

Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A.; Borst, Jelmer P.; Li, Kuncheng

2016-01-01

Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network. PMID:27193284

Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model.

PubMed

Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A; Borst, Jelmer P; Li, Kuncheng

2016-05-19

Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network.

A Python tool to set up relative free energy calculations in GROMACS

PubMed Central

Klimovich, Pavel V.; Mobley, David L.

2015-01-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper [14], recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge [16]. Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations. PMID:26487189

Structure of the SnO2(110 ) -(4 ×1 ) Surface

NASA Astrophysics Data System (ADS)

Merte, Lindsay R.; Jørgensen, Mathias S.; Pussi, Katariina; Gustafson, Johan; Shipilin, Mikhail; Schaefer, Andreas; Zhang, Chu; Rawle, Jonathan; Nicklin, Chris; Thornton, Geoff; Lindsay, Robert; Hammer, Bjørk; Lundgren, Edvin

2017-09-01

Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4 ×1 ) reconstruction formed by sputtering and annealing of the SnO2(110 ) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110 ) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110 ) surfaces.

Full cycle trigonometric function on Intel Quartus II Verilog

NASA Astrophysics Data System (ADS)

Mustapha, Muhazam; Zulkarnain, Nur Antasha

2018-02-01

This paper discusses about an improvement of a previous research on hardware based trigonometric calculations. Tangent function will also be implemented to get a complete set. The functions have been simulated using Quartus II where the result will be compared to the previous work. The number of bits has also been extended for each trigonometric function. The design is based on RTL due to its resource efficient nature. At earlier stage, a technology independent test bench simulation was conducted on ModelSim due to its convenience in capturing simulation data so that accuracy information can be obtained. On second stage, Intel/Altera Quartus II will be used to simulate on technology dependent platform, particularly on the one belonging to Intel/Altera itself. Real data on no. logic elements used and propagation delay have also been obtained.

Photoelectrical, photophysical and photocatalytic properties of Al based MOFs: MIL-53(Al) and MIL-53-NH{sub 2}(Al)

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

An, Yang; Li, Huiliang; Liu, Yuanyuan, E-mail: yyliu@sdu.edu.cn

Two Al based MOFs (MIL-53(Al) and MIL-53-NH{sub 2} (Al)) were synthesized, and their photoelectrical, photophysical and photocatalytic properties towards oxygen evolution from water were investigated. Different from the ligand to metal charge transfer process previously reported, we proposes a new photocatalytic mechanism based on electron tunneling according to the results of theoretical calculation, steady state and time resolved fluorescence spectra. The organic linkers absorb photons, giving rise to electrons and holes. Then, the photogenerated electrons tunnel through the AlO{sub 6}-octahedra, which not only inhibit the recombination of photogenerated charge carriers, but also is a key factor to the photocatalytic activitymore » of Al based MOFs. - Graphical abstract: The photoelectrical, photophysical and photocatalytic properties towards oxygen evolution from water of two Al based MOFs were investigated. A new photocatalytic mechanism was proposed based on electron tunneling according to the results of both theoretical calculation and steady state, time resolved fluorescence spectra. The electron tunneling process not only inhibit the recombination of photogenerated charge carriers, but also is a key factor to the photocatalytic activity of Al based MOFs.« less

Boltzmann Calculations of Electron Transport in CF4 and CF_4/Ar

NASA Astrophysics Data System (ADS)

Wang, Yicheng; van Brunt, R. J.

1996-10-01

A new set of electron collisional cross sections(L. G. Christophorou, J. K. Olthoff, and M. V. V. S. Rao, J. Phys. Chem. Ref. Data, submitted (May 1996)) for CF4 has been proposed, based primarily upon available experimental measurements. In this paper we present the results of calculations of the drift velocity, ionization coefficient, and attachment coefficient for electrons in CF4 based upon the new cross section set, using a two-term Boltzmann calculation. Comparison of results with experimental determinations of the transport parameters, such as drift velocity, are presented, along with comparison of results obtained using two previously pubished(M. Hyashi, in Swarm Studies and Elastic Electron-Molecule Collisions) (1987); and Y. Nakamura in Gaseous Electronics and Their Applications (1991) electron impact cross section sets for CF_4. Additions and adjustments to the cross section sets required for the model to achieve consitency with transport data are discussed. - Research sponsored in part by the U.S. Air Force Wright Laboratory under contract F33615-96-C-2600 with the University of Tennessee. Also, Department of Physics, The University of Tennessee, Knoxville, TN.

A new method for calculating differential distributions directly in Mellin space

NASA Astrophysics Data System (ADS)

Mitov, Alexander

2006-12-01

We present a new method for the calculation of differential distributions directly in Mellin space without recourse to the usual momentum-fraction (or z-) space. The method is completely general and can be applied to any process. It is based on solving the integration-by-parts identities when one of the powers of the propagators is an abstract number. The method retains the full dependence on the Mellin variable and can be implemented in any program for solving the IBP identities based on algebraic elimination, like Laporta. General features of the method are: (1) faster reduction, (2) smaller number of master integrals compared to the usual z-space approach and (3) the master integrals satisfy difference instead of differential equations. This approach generalizes previous results related to fully inclusive observables like the recently calculated three-loop space-like anomalous dimensions and coefficient functions in inclusive DIS to more general processes requiring separate treatment of the various physical cuts. Many possible applications of this method exist, the most notable being the direct evaluation of the three-loop time-like splitting functions in QCD.

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework

DOE PAGES

Medders, Gregory R.; Alguire, Ethan C.; Jain, Amber; ...

2017-01-18

Here, we employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known to undergo a nonadiabatic transition through a conical intersection. To compare theory vs time-resolved fluorescence measurements, we calculate the mixed quantum–classical density matrix and the ensemble averaged transition dipole moment. We introduce a diabatization scheme based on the oscillator strength to convert the TDDFT adiabatic states into diabatic states of L a and L b character. Somewhat surprisingly, we find that the rate of relaxation reported by emission to the ground state is almost 50%more » slower than the adiabatic population relaxation. Although our calculated adiabatic rates are largely consistent with previous theoretical calculations and no obvious effects of decoherence are seen, the diabatization procedure introduced here enables an explicit picture of dynamics in the branching plane, raising tantalizing questions about geometric phase effects in systems with dozens of atoms.« less

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study

NASA Astrophysics Data System (ADS)

Wang, Jingliang; Madsen, Georg K. H.; Drautz, Ralf

2018-02-01

Grain boundaries (GBs) have a significant influence on material properties. In the present paper, we calculate the energies of eleven low-Σ ({{Σ }}≤slant 13) symmetrical tilt GBs and two twist GBs in ferromagnetic bcc iron using first-principles density functional theory (DFT) calculations. The results demonstrate the importance of a sufficient sampling of initial rigid body translations in all three directions. We show that the relative GB energies can be explained by the miscoordination of atoms at the GB region. While the main features of the studied GB structures were captured by previous empirical interatomic potential calculations, it is shown that the absolute values of GB energies calculated were substantially underestimated. Based on DFT-calculated GB structures and energies, we construct a new d-band orthogonal tight-binding (TB) model for bcc iron. The TB model is validated by its predictive power on all the studied GBs. We apply the TB model to block boundaries in lath martensite and demonstrate that the experimentally observed GB character distribution can be explained from the viewpoint of interface energy.

Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

Basin-scale observations of isoprene and monoterpenes in the Arctic and Atlantic Oceans

NASA Astrophysics Data System (ADS)

Carpenter, L.; Hackenberg, S.; Andrews, S.; Minaeian, J.; Chance, R.; Arnold, S.; Spracklen, D. V.; Walker, H.; Brewin, R. J.; Tarran, G.; Tilstone, G.; Small, A.; Bouman, H. A.

2016-12-01

We report surface ocean concentrations, atmospheric mixing ratios and calculated sea-to-air fluxes of isoprene and six monoterpenes (α- and β-pinene, myrcene, Δ 3-carene, ocimene, and limonene) spanning approximately 130 degrees of latitude (80 °N- 50 °S) in the Arctic and Atlantic Oceans. Oceanic isoprene concentrations showed covariance with a number of concurrently monitored biological parameters, and these relationships were dependent on sea surface temperatures. Parameterisations of isoprene seawater concentrations based on linear regression analyses of these relationships perform well for Arctic and Atlantic data. Levels of all monoterpenes were generally low, with oceanic concentrations ranging from below the detection limit of <1 pmol L-1 to 5 pmol L-1 . In air, monoterpene mixing ratios varied from below the detection limit ( 1 pptv) to 5 pptv, after careful filtering for ship-related contamination. Unlike in previous studies, no clear trends or relationships of the monoterpenes with biological data were found. Limonene showed generally the highest levels in water (up to 84 pmol L-1 in the Atlantic Ocean) and air; however this was attributed mostly to shipborne contamination. We calculate global sea-air fluxes of isoprene and monoterpenes based on this data and compare to previous estimates.

Beef quality parameters estimation using ultrasound and color images

PubMed Central

2015-01-01

Background Beef quality measurement is a complex task with high economic impact. There is high interest in obtaining an automatic quality parameters estimation in live cattle or post mortem. In this paper we set out to obtain beef quality estimates from the analysis of ultrasound (in vivo) and color images (post mortem), with the measurement of various parameters related to tenderness and amount of meat: rib eye area, percentage of intramuscular fat and backfat thickness or subcutaneous fat. Proposal An algorithm based on curve evolution is implemented to calculate the rib eye area. The backfat thickness is estimated from the profile of distances between two curves that limit the steak and the rib eye, previously detected. A model base in Support Vector Regression (SVR) is trained to estimate the intramuscular fat percentage. A series of features extracted on a region of interest, previously detected in both ultrasound and color images, were proposed. In all cases, a complete evaluation was performed with different databases including: color and ultrasound images acquired by a beef industry expert, intramuscular fat estimation obtained by an expert using a commercial software, and chemical analysis. Conclusions The proposed algorithms show good results to calculate the rib eye area and the backfat thickness measure and profile. They are also promising in predicting the percentage of intramuscular fat. PMID:25734452

Dimensionless Analysis Applied to Bacterial Chemotaxis towards NAPL Contaminants

NASA Astrophysics Data System (ADS)

Wang, X.; GAO, B.; Zhong, W.; Kihaule, K. S.; Ford, R.

2017-12-01

The use of chemotactic bacteria in bioremediation may improve the efficiency and decrease the cost of restoration, which means it has the potential to address environmental problems caused by oil spills. However, most previous studies were focused at the laboratory-scale and there lacks a formalism that can use these laboratory-scale results as input to evaluate the relative importance of chemotaxis at the field scale. In this study, a dimensionless equation is formulated to solve this problem. First, the main influential factors were extracted based on previous researches in environmental bioremediation and then five sets of dimensionless numbers were obtained according to Buckingham theory. After collecting basic parameter values and supplementary calculations to determine the concentration gradient of the chemoattractant, all dimensionless numbers were calculated and categorized into two types, those that were sensitive to chemotaxis or those to groundwater velocity. The bacteria ratio (BR), defined as the ratio of maximum bacteria concentration to its original value, was correlated with a combination of dimensionless numbers to yield, BR=cP1-0.085P20.329P30.1P4-0.098. For a bacterial ratio greater than one, the bioremediation strategy based on chemotaxis is expected to be effective, and chemotactic bacteria are expected to accumulate around NAPL contaminant sources efficiently.

Using the fast fourier transform in binding free energy calculations.

PubMed

Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

2018-04-30

According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Data report on variations in the composition of sea ice during MIZEX/East'83 with the Nimbus-7 SMMR

NASA Technical Reports Server (NTRS)

Gloersen, P.

1984-01-01

Data acquired with the scanning multichannel microwave radiometer (SMMR) on board the Nimbus-7 satellite for a six-week period including the 1983 MIZEX in Fram Strait were analyzed with the use of a previously developed procedure for calculating sea ice concentration, multiyear fraction, and ice temperature. These calculations can compared with independent observations made on the surface and from aircraft in order to check the validity of the calculations based on SMMR data. The calculation of multiyear fraction, which was known earlier to be invalid near the melting point of sea ice, was of particular interest during this period. The indication of multiyear ice was found to disappear a number of times, presumably corresponding to freeze/thaw cycles which occurred in this time period. Both grid-print maps and grey-scale images of total sea ice concentration and multiyear sea ice fraction for the entire period are included.

Ab initio calculation of hyperfine splitting constants of molecules

NASA Astrophysics Data System (ADS)

Ohta, K.; Nakatsuji, H.; Hirao, K.; Yonezawa, T.

1980-08-01

Hyperfine splitting (hfs) constants of molecules, methyl, ethyl, vinyl, allyl, cyclopropyl, formyl, O3-, NH2, NO2, and NF2 radicals have been calculated by the pseudo-orbital (PO) theory, the unrestricted HF (UHF), projected UHF (PUHF) and single excitation (SE) CI theories. The pseudo-orbital (PO) theory is based on the symmetry-adapted-cluster (SAC) expansion proposed previously. Several contractions of the Gaussian basis sets of double-zeta accuracy have been examined. The UHF results were consistently too large to compare with experiments and the PUHF results were too small. For molecules studied here, the PO theory and SECI theory gave relatively close results. They were in fair agreement with experiments. The first-order spin-polarization self-consistency effect, which was shown to be important for atoms, is relatively small for the molecules. The present result also shows an importance of eliminating orbital-transformation dependence from conventional first-order perturbation calculations. The present calculations have explained well several important variations in the experimental hfs constants.

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

NASA Astrophysics Data System (ADS)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Application of image processing to calculate the number of fish seeds using raspberry-pi

NASA Astrophysics Data System (ADS)

Rahmadiansah, A.; Kusumawardhani, A.; Duanto, F. N.; Qoonita, F.

2018-03-01

Many fish cultivator in Indonesia who suffered losses due to the sale and purchase of fish seeds did not match the agreed amount. The loss is due to the calculation of fish seed still using manual method. To overcome these problems, then in this study designed fish counting system automatically and real-time fish using the image processing based on Raspberry Pi. Used image processing because it can calculate moving objects and eliminate noise. Image processing method used to calculate moving object is virtual loop detector or virtual detector method and the approach used is “double difference image”. The “double difference” approach uses information from the previous frame and the next frame to estimate the shape and position of the object. Using these methods and approaches, the results obtained were quite good with an average error of 1.0% for 300 individuals in a test with a virtual detector width of 96 pixels and a slope of 1 degree test plane.

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

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

New method for estimation of fluence complexity in IMRT fields and correlation with gamma analysis

NASA Astrophysics Data System (ADS)

Hanušová, T.; Vondráček, V.; Badraoui-Čuprová, K.; Horáková, I.; Koniarová, I.

2015-01-01

A new method for estimation of fluence complexity in Intensity Modulated Radiation Therapy (IMRT) fields is proposed. Unlike other previously published works, it is based on portal images calculated by the Portal Dose Calculation algorithm in Eclipse (version 8.6, Varian Medical Systems) in the plane of the EPID aS500 detector (Varian Medical Systems). Fluence complexity is given by the number and the amplitudes of dose gradients in these matrices. Our method is validated using a set of clinical plans where fluence has been smoothed manually so that each plan has a different level of complexity. Fluence complexity calculated with our tool is in accordance with the different levels of smoothing as well as results of gamma analysis, when calculated and measured dose matrices are compared. Thus, it is possible to estimate plan complexity before carrying out the measurement. If appropriate thresholds are determined which would distinguish between acceptably and overly modulated plans, this might save time in the re-planning and re-measuring process.

Development of methods for calculating basic features of the nuclear contribution to single event upsets under the effect of protons of moderately high energy

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

Chechenin, N. G., E-mail: chechenin@sinp.msu.ru; Chuvilskaya, T. V.; Shirokova, A. A.

2015-10-15

As a continuation and a development of previous studies of our group that were devoted to the investigation of nuclear reactions induced by protons of moderately high energy (between 10 and 400 MeV) in silicon, aluminum, and tungsten atoms, the results obtained by exploring nuclear reactions on atoms of copper, which is among the most important components in materials for contact pads and pathways in modern and future ultralarge-scale integration circuits, especially in three-dimensional topology, are reported in the present article. The nuclear reactions in question lead to the formation of the mass and charge spectra of recoil nuclei rangingmore » fromheavy target nuclei down to helium and hydrogen. The kineticenergy spectra of reaction products are calculated. The results of the calculations based on the procedure developed by our group are compared with the results of calculations and experiments performed by other authors.« less

Mandibular trabecular bone as fracture indicator in 80-year-old men and women.

PubMed

Hassani-Nejad, Azar; Ahlqwist, Margareta; Hakeberg, Magnus; Jonasson, Grethe

2013-12-01

The objective of the present study was to compare assessments of the mandibular bone as fracture risk indicators for 277 men and women. The mandibular trabecular bone was evaluated in periapical radiographs, using a visual index, as dense, mixed dense and sparse, or sparse. Bone texture was analysed using a computer-based method in which the number of transitions from trabeculae to intertrabecular spaces was calculated. The sum of the sizes and intensities of the spaces between the trabeculae was calculated using Jaw-X software. Women had a statistically significantly greater number of fractures and a higher frequency of sparse mandibular bone. The OR for having suffered a fracture with visually sparse trabecular bone was highest for the male group (OR = 5.55) and lowest for the female group (OR = 3.35). For bone texture as an indicator of previous fracture, the OR was significant for the female group (OR = 2.61) but not for the male group, whereas the Jaw-X calculations did not differentiate between fractured and non-fractured groups. In conclusion, all bone-quality assessments showed that women had a higher incidence of sparse trabecular bone than did men. Only the methods of visual assessment and trabecular texture were significantly correlated with previous bone fractures. © 2013 Eur J Oral Sci.

Carbon footprint of aerobic biological treatment of winery wastewater.

PubMed

Rosso, D; Bolzonella, D

2009-01-01

The carbon associated with wastewater and its treatment accounts for approximately 6% of the global carbon balance. Within the wastewater treatment industry, winery wastewater has a minor contribution, although it can have a major impact on wine-producing regions. Typically, winery wastewater is treated by biological processes, such as the activated sludge process. Biomass produced during treatment is usually disposed of directly, i.e. without digestion or other anaerobic processes. We applied our previously published model for carbon-footprint calculation to the areas worldwide producing yearly more than 10(6) m(3) of wine (i.e., France, Italy, Spain, California, Argentina, Australia, China, and South Africa). Datasets on wine production from the Food and Agriculture Organisation were processed and wastewater flow rates calculated with assumptions based on our previous experience. Results show that the wine production, hence the calculated wastewater flow, is reported as fairly constant in the period 2005-2007. Nevertheless, treatment process efficiency and energy-conservation may play a significant role on the overall carbon-footprint. We performed a sensitivity analysis on the efficiency of the aeration process (alphaSOTE per unit depth, or alphaSOTE/Z) in the biological treatment operations and showed significant margin for improvement. Our results show that the carbon-footprint reduction via aeration efficiency improvement is in the range of 8.1 to 12.3%.

Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation

NASA Astrophysics Data System (ADS)

Wu, Bin; Kerkeni, Boutheïna; Egami, Takeshi; Do, Changwoo; Liu, Yun; Wang, Yongmei; Porcar, Lionel; Hong, Kunlun; Smith, Sean C.; Liu, Emily L.; Smith, Gregory S.; Chen, Wei-Ren

2012-04-01

Based on atomistic molecular dynamics (MD) simulations, the small angle neutron scattering (SANS) intensity behavior of a single generation-4 polyelectrolyte polyamidoamine starburst dendrimer is investigated at different levels of molecular protonation. The SANS form factor, P(Q), and Debye autocorrelation function, γ(r), are calculated from the equilibrium MD trajectory based on a mathematical approach proposed in this work. The consistency found in comparison against previously published experimental findings (W.-R. Chen, L. Porcar, Y. Liu, P. D. Butler, and L. J. Magid, Macromolecules 40, 5887 (2007)) leads to a link between the neutron scattering experiment and MD computation, and fresh perspectives. The simulations enable scattering calculations of not only the hydrocarbons but also the contribution from the scattering length density fluctuations caused by structured, confined water within the dendrimer. Based on our computational results, we explore the validity of using radius of gyration RG for microstructure characterization of a polyelectrolyte dendrimer from the scattering perspective.

Zero-moment point determination of worst-case manoeuvres leading to vehicle wheel lift

NASA Astrophysics Data System (ADS)

Lapapong, S.; Brown, A. A.; Swanson, K. S.; Brennan, S. N.

2012-01-01

This paper proposes a method to evaluate vehicle rollover propensity based on a frequency-domain representation of the zero-moment point (ZMP). Unlike other rollover metrics such as the static stability factor, which is based on the steady-state behaviour, and the load transfer ratio, which requires the calculation of tyre forces, the ZMP is based on a simplified kinematic model of the vehicle and the analysis of the contact point of the vehicle relative to the edge of the support polygon. Previous work has validated the use of the ZMP experimentally in its ability to predict wheel lift in the time domain. This work explores the use of the ZMP in the frequency domain to allow a chassis designer to understand how operating conditions and vehicle parameters affect rollover propensity. The ZMP analysis is then extended to calculate worst-case sinusoidal manoeuvres that lead to untripped wheel lift, and the analysis is tested across several vehicle configurations and compared with that of the standard Toyota J manoeuvre.

An improvement in the calculation of the efficiency of oxidative phosphorylation and rate of energy dissipation in mitochondria

NASA Astrophysics Data System (ADS)

Ghafuri, Mohazabeh; Golfar, Bahareh; Nosrati, Mohsen; Hoseinkhani, Saman

2014-12-01

The process of ATP production is one of the most vital processes in living cells which happens with a high efficiency. Thermodynamic evaluation of this process and the factors involved in oxidative phosphorylation can provide a valuable guide for increasing the energy production efficiency in research and industry. Although energy transduction has been studied qualitatively in several researches, there are only few brief reviews based on mathematical models on this subject. In our previous work, we suggested a mathematical model for ATP production based on non-equilibrium thermodynamic principles. In the present study, based on the new discoveries on the respiratory chain of animal mitochondria, Golfar's model has been used to generate improved results for the efficiency of oxidative phosphorylation and the rate of energy loss. The results calculated from the modified coefficients for the proton pumps of the respiratory chain enzymes are closer to the experimental results and validate the model.

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.

PubMed

Liu, Hanchao; Wang, Yimin; Bowman, Joel M

2015-05-21

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H2O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0-4000 cm(-1) is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

NASA Astrophysics Data System (ADS)

Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

2015-05-01

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H2O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0-4000 cm-1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

In the Age of Breast Augmentation, Breast Reconstruction Provides an Opportunity to Augment the Breast.

PubMed

Zimmerman, Amanda L; Tugertimur, Bugra; Smith, Paul D; Kumar, Ambuj; Dayicioglu, Deniz

2017-01-01

Augmentation mammoplasty remains the most common cosmetic surgery procedure performed. The objective of this article is to evaluate the impact of augmented volume of the reconstructed breast in patients that undergo nipple-sparing mastectomy and patients previously augmented who undergo mastectomy with tissue expander/implant-based reconstruction. Patients undergoing skin-sparing mastectomy, nipple-sparing mastectomy, and mastectomy after previous augmentation followed by tissue expander/implant-based reconstruction between June 2011 and April 2015 by 2 surgeons at the same institution were included. Retrospective chart review of the patients identified using these criteria was performed to record patient characteristics, complications, breast volume, implant volume, and percentage change in volume at the time of reconstruction. Percentage change of breast volume was calculated using the formula (implant breast weight)/(breast weight) for skin-sparing and nipple-sparing mastectomy patients and (final breast implant weight - [breast weight + augmentation breast implant weight])/([breast weight + augmentation breast implant]) for patients undergoing mastectomy following previous augmentation. A total of 293 patients were included in the study with 63 patients who underwent nipple-sparing mastectomy, 166 patients who underwent skin-sparing mastectomy, and 64 patients who underwent previous augmentation with subsequent mastectomy. Mean percentage change in breast volume was 66% in the nipple-sparing mastectomy group, 15% for the right breast and 18% for the left breast in the skin-sparing mastectomy group, and 81% for the right breast and 72% for the left breast in the mastectomy following previous augmentation group. Complication rate for nipple-sparing mastectomy was 27%, mastectomy following previous augmentation was 20.3%, and skin-sparing mastectomy group was 18.7%. Patients who undergo nipple-sparing mastectomy or mastectomy following previous augmentation have the ability to achieve greater volume in their reconstructed breast via tissue expander/implant-based reconstruction.

Flavor asymmetry of the nucleon sea and the five-quark components of the nucleons.

PubMed

Chang, Wen-Chen; Peng, Jen-Chieh

2011-06-24

The existence of the five-quark Fock states for the intrinsic charm quark in the nucleons was suggested some time ago, but conclusive evidence is still lacking. We generalize the previous theoretical approach to the light-quark sector and study possible experimental signatures for such five-quark states. In particular, we compare the d-ū and ū + d-s-s data with the calculations based on the five-quark Fock states. The qualitative agreement between the data and the calculations is interpreted as evidence for the existence of the intrinsic light-quark sea in the nucleons. The probabilities for the |uuduū and |uuddd Fock states are also extracted.

Jet engine performance enhancement through use of a wave-rotor topping cycle

NASA Technical Reports Server (NTRS)

Wilson, Jack; Paxson, Daniel E.

1993-01-01

A simple model is used to calculate the thermal efficiency and specific power of simple jet engines and jet engines with a wave-rotor topping cycle. The performance of the wave rotor is based on measurements from a previous experiment. Applied to the case of an aircraft flying at Mach 0.8, the calculations show that an engine with a wave rotor topping cycle may have gains in thermal efficiency of approximately 1 to 2 percent and gains in specific power of approximately 10 to 16 percent over a simple jet engine with the same overall compression ratio. Even greater gains are possible if the wave rotor's performance can be improved.

Probability of identity by descent in metapopulations.

PubMed Central

Kaj, I; Lascoux, M

1999-01-01

Equilibrium probabilities of identity by descent (IBD), for pairs of genes within individuals, for genes between individuals within subpopulations, and for genes between subpopulations are calculated in metapopulation models with fixed or varying colony sizes. A continuous-time analog to the Moran model was used in either case. For fixed-colony size both propagule and migrant pool models were considered. The varying population size model is based on a birth-death-immigration (BDI) process, to which migration between colonies is added. Wright's F statistics are calculated and compared to previous results. Adding between-island migration to the BDI model can have an important effect on the equilibrium probabilities of IBD and on Wright's index. PMID:10388835

Direct S -matrix calculation for diffractive structures and metasurfaces

NASA Astrophysics Data System (ADS)

Shcherbakov, Alexey A.; Stebunov, Yury V.; Baidin, Denis F.; Kämpfe, Thomas; Jourlin, Yves

2018-06-01

The paper presents a derivation of analytical components of S matrices for arbitrary planar diffractive structures and metasurfaces in the Fourier domain. The attained general formulas for S -matrix components can be applied within both formulations in the Cartesian and curvilinear metric. A numerical method based on these results can benefit from all previous improvements of the Fourier domain methods. In addition, we provide expressions for S -matrix calculation in the case of periodically corrugated layers of two-dimensional materials, which are valid for arbitrary corrugation depth-to-period ratios. As an example, the derived equations are used to simulate resonant grating excitation of graphene plasmons and the impact of a silica interlayer on corresponding reflection curves.

Quantum Entanglement and Reduced Density Matrices

NASA Astrophysics Data System (ADS)

Purwanto, Agus; Sukamto, Heru; Yuwana, Lila

2018-05-01

We investigate entanglement and separability criteria of multipartite (n-partite) state by examining ranks of its reduced density matrices. Firstly, we construct the general formula to determine the criterion. A rank of origin density matrix always equals one, meanwhile ranks of reduced matrices have various ranks. Next, separability and entanglement criterion of multipartite is determined by calculating ranks of reduced density matrices. In this article we diversify multipartite state criteria into completely entangled state, completely separable state, and compound state, i.e. sub-entangled state and sub-entangledseparable state. Furthermore, we also shorten the calculation proposed by the previous research to determine separability of multipartite state and expand the methods to be able to differ multipartite state based on criteria above.

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

Ramirez, A. P. D.; Vanhoy, J. R.; Hicks, S. F.

Elastic and inelastic differential cross sections for neutron scattering from 56Fe have been measured for several incident energies from 1.30 to 7.96 MeV at the University of Kentucky Accelerator Laboratory. Scattered neutrons were detected using a C 6D 6 liquid scintillation detector using pulse-shape discrimination and time-of-flight techniques. The deduced cross sections have been compared with previously reported data, predictions from evaluation databases ENDF, JENDL, and JEFF, and theoretical calculations performed using different optical model potentials using the TALYS and EMPIRE nuclear reaction codes. The coupled-channel calculations based on the vibrational and soft-rotor models are found to describe the experimentalmore » (n,n 0) and (n,n 1) cross sections well.« less

Torsional anharmonicity in the conformational thermodynamics of flexible molecules

NASA Astrophysics Data System (ADS)

Miller, Thomas F., III; Clary, David C.

We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC method by including the thermodynamic contributions of non-torsional vibrational modes and by affordably incorporating the ab initio calculation of conformer electronic energies, and it improves the conventional ab initio treatment of conformational thermodynamics by accounting for the anharmonicity of the torsional modes. Using previously published ab initio results and new TPIMC calculations, we apply the algorithm to the conformers of the adrenaline molecule.

Calculations of Aerosol Radiative Forcing in the SAFARI Region from MODIS Data

NASA Technical Reports Server (NTRS)

Remer, L. A.; Ichoku, C.; Kaufman, Y. J.; Chu, D. A.

2003-01-01

SAFARI 2000 provided the opportunity to validate MODIS aerosol retrievals and to correct any assumptions in the retrieval process. By comparing MODIS retrievals with ground-based sunphotometer data, we quantified the degree to which the MODIS algorithm underestimated the aerosol optical thickness. This discrepancy was attributed to underestimating the degree of light absorption by the southern African smoke aerosol. Correcting for this underestimation of absorption, produces more realistic aerosol retrievals that allow various applications of the MODIS aerosol products. One such application is the calculation of the aerosol radiative forcing at the top and bottom of the atmosphere. The combination of MODIS accuracy, coverage, resolution and the ability to separate fine and coarse mode make this calculation substantially advanced over previous attempts with other satellites. We focus on the oceans adjacent to southern Africa and use a solar radiative transfer model to perform the flux calculations. The forcing at the top of atmosphere is calculated to be 10 W/sq m, while the forcing at the surface is -26 W/sq m. These results resemble those calculated from INDOEX data, and are most sensitive to assumptions of aerosol absorption, the same parameter that initially interfered with our retrievals.

The Easy Way of Finding Parameters in IBM (EWofFP-IBM)

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

Turkan, Nureddin

E2/M1 multipole mixing ratios of even-even nuclei in transitional region can be calculated as soon as B(E2) and B(M1) values by using the PHINT and/or NP-BOS codes. The correct calculations of energies must be obtained to produce such calculations. Also, the correct parameter values are needed to calculate the energies. The logic of the codes is based on the mathematical and physical Statements describing interacting boson model (IBM) which is one of the model of nuclear structure physics. Here, the big problem is to find the best fitted parameters values of the model. So, by using the Easy Way ofmore » Finding Parameters in IBM (EWofFP-IBM), the best parameter values of IBM Hamiltonian for {sup 102-110}Pd and {sup 102-110}Ru isotopes were firstly obtained and then the energies were calculated. At the end, it was seen that the calculated results are in good agreement with the experimental ones. In addition, it was carried out that the presented energy values obtained by using the EWofFP-IBM are dominantly better than the previous theoretical data.« less

Monte Carlo based electron treatment planning and cutout output factor calculations

NASA Astrophysics Data System (ADS)

Mitrou, Ellis

Electron radiotherapy (RT) offers a number of advantages over photons. The high surface dose, combined with a rapid dose fall-off beyond the target volume presents a net increase in tumor control probability and decreases the normal tissue complication for superficial tumors. Electron treatments are normally delivered clinically without previously calculated dose distributions due to the complexity of the electron transport involved and greater error in planning accuracy. This research uses Monte Carlo (MC) methods to model clinical electron beams in order to accurately calculate electron beam dose distributions in patients as well as calculate cutout output factors, reducing the need for a clinical measurement. The present work is incorporated into a research MC calculation system: McGill Monte Carlo Treatment Planning (MMCTP) system. Measurements of PDDs, profiles and output factors in addition to 2D GAFCHROMICRTM EBT2 film measurements in heterogeneous phantoms were obtained to commission the electron beam model. The use of MC for electron TP will provide more accurate treatments and yield greater knowledge of the electron dose distribution within the patient. The calculation of output factors could invoke a clinical time saving of up to 1 hour per patient.

Development of interatomic potential of Ge(1- x - y )Si x Sn y ternary alloy semiconductors for classical lattice dynamics simulation

NASA Astrophysics Data System (ADS)

Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu

2018-04-01

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

SU-E-T-632: Preliminary Study On Treating Nose Skin Using Energy and Intensity Modulated Electron Beams with Monte Carlo Based Dose Calculations

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

Jin, L; Eldib, A; Li, J

Purpose: Uneven nose surfaces and air cavities underneath and the use of bolus present complexity and dose uncertainty when using a single electron energy beam to plan treatments of nose skin with a pencil beam-based planning system. This work demonstrates more accurate dose calculation and more optimal planning using energy and intensity modulated electron radiotherapy (MERT) delivered with a pMLC. Methods: An in-house developed Monte Carlo (MC)-based dose calculation/optimization planning system was employed for treatment planning. Phase space data (6, 9, 12 and 15 MeV) were used as an input source for MC dose calculations for the linac. To reducemore » the scatter-caused penumbra, a short SSD (61 cm) was used. Our previous work demonstrates good agreement in percentage depth dose and off-axis dose between calculations and film measurement for various field sizes. A MERT plan was generated for treating the nose skin using a patient geometry and a dose volume histogram (DVH) was obtained. The work also shows the comparison of 2D dose distributions between a clinically used conventional single electron energy plan and the MERT plan. Results: The MERT plan resulted in improved target dose coverage as compared to the conventional plan, which demonstrated a target dose deficit at the field edge. The conventional plan showed higher dose normal tissue irradiation underneath the nose skin while the MERT plan resulted in improved conformity and thus reduces normal tissue dose. Conclusion: This preliminary work illustrates that MC-based MERT planning is a promising technique in treating nose skin, not only providing more accurate dose calculation, but also offering an improved target dose coverage and conformity. In addition, this technique may eliminate the necessity of bolus, which often produces dose delivery uncertainty due to the air gaps that may exist between the bolus and skin.« less

Kubo–Greenwood approach to conductivity in dense plasmas with average atom models

DOE PAGES

Starrett, C. E.

2016-04-13

In this study, a new formulation of the Kubo–Greenwood conductivity for average atom models is given. The new formulation improves upon previous treatments by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much improved agreement with ab initio results for DC conductivity of warm dense hydrogen and beryllium, and for thermal conductivity of hydrogen. We also give and test a slightly modified Ziman–Evans formula for the resistivity that includes a non-free electron density of states, thus removing an ambiguity in the original Ziman–Evans formula. Again, results based on this expression are in good agreement withmore » ab initio simulations for warm dense beryllium and hydrogen. However, for both these expressions, calculations of the electrical conductivity of warm dense aluminum lead to poor agreement at low temperatures compared to ab initio simulations.« less

Interaction between carboplatin and cucurbit[7]uril studied by means of multinuclear NMR spectroscopy and DFT calculations

NASA Astrophysics Data System (ADS)

Mirzaeva, I. V.; Moroz, N. K.; Andrienko, I. V.; Kovalenko, E. A.

2018-07-01

Encapsulation of platinum-based antitumor drugs into host molecules is a rapidly growing field, as it provides the potential to reduce the toxicity and overcome tumor resistance issues, with cucurbit[n]uril family being a very promising class of potential hosts. Although, previously it was reported that carboplatin, a second generation platinum-based antitumor drug, did not interact with cucurbit[7]uril, in this work, we have observed such an interaction by means of multinuclear NMR spectroscopy. Apparently, upon the interaction with cucurbit[7]uril in aqueous solution, carboplatin decomposes into 1,1-cyclobutane dicarboxylic acid and some cis-PtL2(NH3)2 (L = H2O or OH-) which forms a relatively stable inclusion complex with cucurbit[7]uril. DFT calculations of the geometry of hypothetical complexes and NMR shielding of 1H, 13C, and 195Pt nuclei help with interpretation of the experimental NMR results.

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell

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

Shimazaki, Tomomi; Nakajima, Takahito

2016-06-21

This paper discusses the exciton dissociation process at the donor–acceptor interface in organic photocells. In our previous study, we introduced a local temperature to handle the hot charge-transfer (CT) state and calculated the exciton dissociation probability based on the 1D organic semiconductor model [T. Shimazaki and T. Nakajima, Phys. Chem. Chem. Phys. 17, 12538 (2015)]. Although the hot CT state plays an essential role in exciton dissociations, the probabilities calculated are not high enough to efficiently separate bound electron–hole pairs. This paper focuses on the dimensional (entropy) effect together with the hot CT state effect and shows that cooperative behaviormore » between both effects can improve the exciton dissociation process. In addition, we discuss cooperative effects with site-disorders and external-electric-fields.« less

Evaluation of questionnaire-based information on previous physical work loads. Stockholm MUSIC 1 Study Group. Musculoskeletal Intervention Center.

PubMed

Torgén, M; Winkel, J; Alfredsson, L; Kilbom, A

1999-06-01

The principal aim of the present study was to evaluate questionnaire-based information on past physical work loads (6-year recall). Effects of memory difficulties on reproducibility were evaluated for 82 subjects by comparing previously reported results on current work loads (test-retest procedure) with the same items recalled 6 years later. Validity was assessed by comparing self-reports in 1995, regarding work loads in 1989, with worksite measurements performed in 1989. Six-year reproducibility, calculated as weighted kappa coefficients (k(w)), varied between 0.36 and 0.86, with the highest values for proportion of the workday spent sitting and for perceived general exertion and the lowest values for trunk and neck flexion. The six-year reproducibility results were similar to previously reported test-retest results for these items; this finding indicates that memory difficulties was a minor problem. The validity of the questionnaire responses, expressed as rank correlations (r(s)) between the questionnaire responses and workplace measurements, varied between -0.16 and 0.78. The highest values were obtained for the items sitting and repetitive work, and the lowest and "unacceptable" values were for head rotation and neck flexion. Misclassification of exposure did not appear to be differential with regard to musculoskeletal symptom status, as judged by the calculated risk estimates. The validity of some of these self-administered questionnaire items appears sufficient for a crude assessment of physical work loads in the past in epidemiologic studies of the general population with predominantly low levels of exposure.

Spherical solid model system: Exact evaluation of the van der Waals interaction between a microscopic or submacroscopic spherical solid and a deformable fluid interface

NASA Astrophysics Data System (ADS)

Wang, Y. Z.; Wang, B.; Xiong, X. M.; Zhang, J. X.

2011-03-01

In many previous research work associated with studying the deformation of the fluid interface interacting with a solid, the theoretical calculation of the surface energy density on the deformed fluid interface (or its interaction surface pressure) is often approximately obtained by using the expression for the interaction energy per unit area (or pressure) between two parallel macroscopic plates, e.g. σ(D) = - A / 12 πD2or π(D) = - A / 6 πD3for the van der Waals (vdW) interaction, through invoking the Derjaguin approximation (DA). This approximation however would result in over- or even inaccurate-prediction of the interaction force and the corresponding deformation of the fluid interface due to the invalidation of Derjaguin approximation in cases of microscopic or submacroscopic solids. To circumvent the above limitations existing in the previous DA-based theoretical work, a more accurate and quantitative theoretical model, available for exactly calculating the vdW-induced deformation of a planar fluid interface interacting with a sphere, and the interaction forces taking into account its change, is presented in this paper. The validity and advantage of the new mathematical and physical technique is rigorously verified by comparison with the numerical results on basis of the previous Paraboloid solid (PS) model and the Hamaker's sphere-flat expression (viz. F = - 2 Aa3 / (3 D2( D + 2 a) 2)), as well as its well-known DA-based general form of F / a = - A / 6z p02.

Comment on 'Shang S. 2012. Calculating actual crop evapotranspiration under soil water stress conditions with appropriate numerical methods and time step. Hydrological Processes 26: 3338-3343. DOI: 10.1002/hyp.8405'

NASA Technical Reports Server (NTRS)

Yatheendradas, Soni; Narapusetty, Balachandrudu; Peters-Lidard, Christa; Funk, Christopher; Verdin, James

2014-01-01

A previous study analyzed errors in the numerical calculation of actual crop evapotranspiration (ET(sub a)) under soil water stress. Assuming no irrigation or precipitation, it constructed equations for ET(sub a) over limited soil-water ranges in a root zone drying out due to evapotranspiration. It then used a single crop-soil composite to provide recommendations about the appropriate usage of numerical methods under different values of the time step and the maximum crop evapotranspiration (ET(sub c)). This comment reformulates those ET(sub a) equations for applicability over the full range of soil water values, revealing a dependence of the relative error in numerical ET(sub a) on the initial soil water that was not seen in the previous study. It is shown that the recommendations based on a single crop-soil composite can be invalid for other crop-soil composites. Finally, a consideration of the numerical error in the time-cumulative value of ET(sub a) is discussed besides the existing consideration of that error over individual time steps as done in the previous study. This cumulative ET(sub a) is more relevant to the final crop yield.

NMR Shielding in Metals Using the Augmented Plane Wave Method

PubMed Central

2015-01-01

We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization of the valence s-electrons, but the induced magnetic moment of the d-electrons polarizes the core s-states in opposite direction. The method is based on DFT and the augmented plane wave approach as implemented in the WIEN2k code. A comparison between calculated and measured NMR shifts indicates that first-principle calculations can obtain converged results and are more reliable than initially concluded based on previous publications. Nevertheless large k-meshes (up to 2 000 000 k-points in the full Brillouin-zone) and some Fermi-broadening are necessary. Our results show that, in general, both spin and orbital components of the NMR shielding must be evaluated in order to reproduce experimental shifts, because the orbital part cancels the shift of the usually highly ionic reference compound only for simple sp-elements but not for transition metals. This development paves the way for routine NMR calculations of metallic systems. PMID:26322148

Experimental verification and comparison of the rubber V- belt continuously variable transmission models

NASA Astrophysics Data System (ADS)

Grzegożek, W.; Dobaj, K.; Kot, A.

2016-09-01

The paper includes the analysis of the rubber V-belt cooperation with the CVT transmission pulleys. The analysis of the forces and torques acting in the CVT transmission was conducted basing on calculated characteristics of the centrifugal regulator and the torque regulator. The accurate estimation of the regulator surface curvature allowed for calculation of the relation between the driving wheel axial force, the engine rotational speed and the gear ratio of the CVT transmission. Simplified analytical models of the rubber V-belt- pulley cooperation are based on three basic approaches. The Dittrich model assumes two contact regions on the driven and driving wheel. The Kim-Kim model considers, in addition to the previous model, also the radial friction. The radial friction results in the lack of the developed friction area on the driving pulley. The third approach, formulated in the Cammalleri model, assumes variable sliding angle along the wrap arch and describes it as a result the belt longitudinal and cross flexibility. Theoretical torque on the driven and driving wheel was calculated on the basis of the known regulators characteristics. The calculated torque was compared to the measured loading torque. The best accordance, referring to the centrifugal regulator range of work, was obtained for the Kim-Kim model.

Personalized risk communication for personalized risk assessment: Real world assessment of knowledge and motivation for six mortality risk measures from an online life expectancy calculator.

PubMed

Manuel, Douglas G; Abdulaziz, Kasim E; Perez, Richard; Beach, Sarah; Bennett, Carol

2018-01-01

In the clinical setting, previous studies have shown personalized risk assessment and communication improves risk perception and motivation. We evaluated an online health calculator that estimated and presented six different measures of life expectancy/mortality based on a person's sociodemographic and health behavior profile. Immediately after receiving calculator results, participants were invited to complete an online survey that asked how informative and motivating they found each risk measure, whether they would share their results and whether the calculator provided information they need to make lifestyle changes. Over 80% of the 317 survey respondents found at least one of six healthy living measures highly informative and motivating, but there was moderate heterogeneity regarding which measures respondents found most informative and motivating. Overall, health age was most informative and life expectancy most motivating. Approximately 40% of respondents would share the results with their clinician (44%) or social networks (38%), although the information they would share was often different from what they found informative or motivational. Online personalized risk assessment allows for a more personalized communication compared to historic paper-based risk assessment to maximize knowledge and motivation, and people should be provided a range of risk communication measures that reflect different risk perspectives.

Vector Analysis of Ionic Collision on CaCO3 Precipitation Based on Vibration Time History

NASA Astrophysics Data System (ADS)

Mangestiyono, W.; Muryanto, S.; Jamari, J.; Bayuseno, A. P.

2017-05-01

Vibration effects on the piping system can result from the internal factor of fluid or the external factor of the mechanical equipment operation. As the pipe vibrated, the precipitation process of CaCO3 on the inner pipe could be affected. In the previous research, the effect of vibration on CaCO3 precipitation in piping system was clearly verified. This increased the deposition rate and decreased the induction time. However, the mechanism of vibration control in CaCO3 precipitation process as the presence of vibration has not been recognized yet. In the present research, the mechanism of vibration affecting the CaCO3 precipitation was investigated through vector analysis of ionic collision. The ionic vector force was calculated based on the amount of the activation energy and the vibration force was calculated based on the vibration sensor data. The vector resultant of ionic collision based on the vibration time history was analyzed to prove that vibration brings ionic collision randomly to the planar horizontal direction and its collision model was suspected as the cause of the increasing deposition rate.

Depolarization Lidar Determination Of Cloud-Base Microphysical Properties

NASA Astrophysics Data System (ADS)

Donovan, D. P.; Klein Baltink, H.; Henzing, J. S.; de Roode, S.; Siebesma, A. P.

2016-06-01

The links between multiple-scattering induced depolarization and cloud microphysical properties (e.g. cloud particle number density, effective radius, water content) have long been recognised. Previous efforts to use depolarization information in a quantitative manner to retrieve cloud microphysical cloud properties have also been undertaken but with limited scope and, arguably, success. In this work we present a retrieval procedure applicable to liquid stratus clouds with (quasi-)linear LWC profiles and (quasi-)constant number density profiles in the cloud-base region. This set of assumptions allows us to employ a fast and robust inversion procedure based on a lookup-table approach applied to extensive lidar Monte-Carlo multiple-scattering calculations. An example validation case is presented where the results of the inversion procedure are compared with simultaneous cloud radar observations. In non-drizzling conditions it was found, in general, that the lidar- only inversion results can be used to predict the radar reflectivity within the radar calibration uncertainty (2-3 dBZ). Results of a comparison between ground-based aerosol number concentration and lidar-derived cloud base number considerations are also presented. The observed relationship between the two quantities is seen to be consistent with the results of previous studies based on aircraft-based in situ measurements.

A New Generation of Los Alamos Opacity Tables

DOE PAGES

Colgan, James Patrick; Kilcrease, David Parker; Magee, Jr., Norman H.; ...

2016-01-26

We present a new, publicly available, set of Los Alamos OPLIB opacity tables for the elements hydrogen through zinc. Our tables are computed using the Los Alamos ATOMIC opacity and plasma modeling code, and make use of atomic structure calculations that use fine-structure detail for all the elements considered. Our equation-of-state (EOS) model, known as ChemEOS, is based on the minimization of free energy in a chemical picture and appears to be a reasonable and robust approach to determining atomic state populations over a wide range of temperatures and densities. In this paper we discuss in detail the calculations thatmore » we have performed for the 30 elements considered, and present some comparisons of our monochromatic opacities with measurements and other opacity codes. We also use our new opacity tables in solar modeling calculations and compare and contrast such modeling with previous work.« less

The electrosphere of macroscopc ""nuclei"": diffuse emissions in the MeV band from dark antimatter

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

Forbes, Michael Mcneil; Lawson, Kyle; Zhitnitsky, Ariel R

2009-01-01

Using a Thomas-Fermi model, we calculate the structure of the electrosphere of the quark antimatter nuggets postulated to comprise much of the dark matter. This provides a single self-consistent density profile from ultra-rel ativistic densities to the non-relativistic Boltzmann regime. We use this to present a microscopically justified calculation of several properties of the nuggets, including their net charge, and the ratio of MeV to 511 keV emissions from electron annihilation. We find that the calculated parameters agree with previous phenomenological estimates based on the observational supposition that the nuggets are a source of several unexplained diffuse emissions from themore » galaxy. This provides another nontrivial verification of the dark matter proposal. The structure of the electrosphere is quite general and will also be valid at the surface of strange-quark stars, should they exist.« less

Line mixing calculation in the ν 6Q-branches of N 2-broadened CH 3Br at low temperatures

NASA Astrophysics Data System (ADS)

Gomez, L.; Tran, H.; Jacquemart, D.

2009-07-01

In an early study [H. Tran, D. Jacquemart, J.Y. Mandin, N. Lacome, JQSRT 109 (2008) 119-131], line mixing effects of the ν 6 band of methyl bromide were observed and modeled at room temperature. In the present work, line mixing effects have been considered at low temperatures using state-to-state collisional rates which were modeled by a fitting law based on the energy gap and a few fitting parameters. To validate the model, several spectra of methyl bromide perturbed by nitrogen have been recorded at various temperatures (205-299 K) and pressures (230-825 hPa). Comparisons between measured spectra and calculations using both direct calculation from relaxation operator and Rosenkranz profile have been performed showing improvement compared to the usual Lorentz profile. Note that the temperature dependence of the spectroscopic parameters has been taken into account using results of previous studies.

First-principles investigation of band offsets and dielectric properties of Silicon-Silicon Nitride interfaces

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh; Li, Tianshu; Gygi, Francois; Galli, Giulia

2011-03-01

Silicon Nitride (Si3N4) is a possible candidate material to replace or be alloyed with SiO2 to form high-K dielectric films on Si substrates, so as to help prevent leakage currents in modern CMOS transistors. Building on our previous work on dielectric properties of crystalline and amorphous Si3N4 slabs, we present an analysis of the band offsets and dielectric properties of crystalline-Si/amorphous Si3N4 interfaces based on first principles calculations. We discuss shortcomings of the conventional bulk-plus line up approach in band offset calculations for systems with an amorphous component, and we present the results of band offsets obtained from calculations of local density of states. Finally, we describe the role of bonding configurations in determining band edges and dielectric constants at the interface. We acknowledge financial support from Intel Corporation.

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

PubMed

Nagy, Szilvia; Pipek, János

2015-12-21

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

A theoretical and experimental investigation of cylindrical electrostatic probes at arbitrary incidence in flowing plasma

NASA Technical Reports Server (NTRS)

Jenkins, R. V.; Jones, W. L., Jr.

1974-01-01

The theory for calculating the current collected by a negatively biased cylindrical electrostatic probe at an arbitrary angle of attack in a weakley ionized flowing plasma is presented. The theory was constructed by considering both random and directed motion simultaneous with dynamic coupling of the flow properties and of the electric field of the probe. This direct approach yielded a theory that is more general than static plasma theories modified to account for flow. Theoretical calculations are compared with experimental electrostatic probe data obtained in the free stream of an arc-heated hypersonic wind tunnel. The theoretical calculations are based on flow conditions and plasma electron densities measured by an independent microwave interferometer technique. In addition, the theory is compared with laboratory and satellite data previously published by other investigators. In each case the comparison gives good agreement.

Relative effect potency estimates of dioxin-like activity for dioxins, furans, and dioxin-like PCBs in adults based on two thyroid outcomes.

PubMed

Trnovec, Tomáš; Jusko, Todd A; Šovčíková, Eva; Lancz, Kinga; Chovancová, Jana; Patayová, Henrieta; Palkovičová, L'ubica; Drobná, Beata; Langer, Pavel; Van den Berg, Martin; Dedik, Ladislav; Wimmerová, Soňa

2013-08-01

Toxic equivalency factors (TEFs) are an important component in the risk assessment of dioxin-like human exposures. At present, this concept is based mainly on in vivo animal experiments using oral dosage. Consequently, the current human TEFs derived from mammalian experiments are applicable only for exposure situations in which oral ingestion occurs. Nevertheless, these "intake" TEFs are commonly-but incorrectly-used by regulatory authorities to calculate "systemic" toxic equivalents (TEQs) based on human blood and tissue concentrations, which are used as biomarkers for either exposure or effect. We sought to determine relative effect potencies (REPs) for systemic human concentrations of dioxin-like mixture components using thyroid volume or serum free thyroxine (FT4) concentration as the outcomes of interest. We used a benchmark concentration and a regression-based approach to compare the strength of association between each dioxin-like compound and the thyroid end points in 320 adults residing in an organochlorine-polluted area of eastern Slovakia. REPs calculated from thyroid volume and FT4 were similar. The regression coefficient (β)-derived REP data from thyroid volume and FT4 level were correlated with the World Health Organization (WHO) TEF values (Spearman r = 0.69, p = 0.01 and r = 0.62, p = 0.03, respectively). The calculated REPs were mostly within the minimum and maximum values for in vivo REPs derived by other investigators. Our REPs calculated from thyroid end points realistically reflect human exposure scenarios because they are based on chronic, low-dose human exposures and on biomarkers reflecting body burden. Compared with previous results, our REPs suggest higher sensitivity to the effects of dioxin-like compounds.

Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

DOE PAGES

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; ...

2016-08-05

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values formore » the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1, and temperature derivative of the bulk modulus (∂K T/∂T) P = -1.1 × 10 -2 GPa K -1. From these EOS parameters, we calculate heat capacit at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.« less

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

PubMed

Westermann, Till; Eisfeld, Wolfgang; Manthe, Uwe

2013-07-07

An approach to construct vibronically and spin-orbit coupled diabatic potential energy surfaces (PESs) which describe all three relevant electronic states in the entrance channels of the X(P) + CH4 →HX + CH3 reactions (with X=F((2)P), Cl((2)P), or O((3)P)) is introduced. The diabatization relies on the permutational symmetry present in the methane molecule and results in diabatic states which transform as the three p orbitals of the X atom. Spin-orbit coupling is easily and accurately included using the atomic spin-orbit coupling matrix of the isolated X atom. The method is applied to the F + CH4 system obtaining an accurate PES for the entrance channel based on ab initio multi-reference configuration interaction (MRCI) calculations. Comparing the resulting PESs with spin-orbit MRCI calculations, excellent agreement is found for the excited electronic states at all relevant geometries. The photodetachment spectrum of CH4·F(-) is investigated via full-dimensional (12D) quantum dynamics calculations on the coupled PESs using the multi-layer multi-configurational time-dependent Hartree approach. Extending previous work [J. Palma and U. Manthe, J. Chem. Phys. 137, 044306 (2012)], which was restricted to the dynamics on a single adiabatic PES, the contributions of the electronically excited states to the photodetachment spectrum are calculated and compared to experiment. Considering different experimental setups, good agreement between experiment and theory is found. Addressing questions raised in the previous work, the present dynamical calculations show that the main contribution to the second peak in the photodetachment spectrum results from electron detachment into the electronically excited states of the CH4F complex.

Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

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

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values formore » the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1, and temperature derivative of the bulk modulus (∂K T/∂T) P = -1.1 × 10 -2 GPa K -1. From these EOS parameters, we calculate heat capacit at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.« less

Carbon Calculator for Land Use Change from Biofuels Production (CCLUB). Users' manual and technical documentation.

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

Mueller, S; Dunn, JB; Wang, M

2012-06-07

The Carbon Calculator for Land Use Change from Biofuels Production (CCLUB) calculates carbon emissions from land use change (LUC) for four different ethanol production pathways including corn grain ethanol and cellulosic ethanol from corn stover, miscanthus, and switchgrass. This document discusses the version of CCLUB released May 31, 2012 which includes corn, as did the previous CCLUB version, and three cellulosic feedstocks: corn stover, miscanthus, and switchgrass. CCLUB calculations are based upon two data sets: land change areas and above- and below-ground carbon content. Table 1 identifies where these data are stored and used within the CCLUB model, which ismore » built in MS Excel. Land change area data is from Purdue University's Global Trade Analysis Project (GTAP) model, a computable general equilibrium (CGE) economic model. Section 2 describes the GTAP data CCLUB uses and how these data were modified to reflect shrubland transitions. Feedstock- and spatially-explicit below-ground carbon content data for the United States were generated with a surrogate model for CENTURY's soil organic carbon sub-model (Kwon and Hudson 2010) as described in Section 3. CENTURY is a soil organic matter model developed by Parton et al. (1987). The previous CCLUB version used more coarse domestic carbon emission factors. Above-ground non-soil carbon content data for forest ecosystems was sourced from the USDA/NCIAS Carbon Online Estimator (COLE) as explained in Section 4. We discuss emission factors used for calculation of international greenhouse gas (GHG) emissions in Section 5. Temporal issues associated with modeling LUC emissions are the topic of Section 6. Finally, in Section 7 we provide a step-by-step guide to using CCLUB and obtaining results.« less

Trace Assessment for BWR ATWS Analysis

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

Cheng, L.Y.; Diamond, D.; Arantxa Cuadra, Gilad Raitses, Arnold Aronson

2010-04-22

A TRACE/PARCS input model has been developed in order to be able to analyze anticipated transients without scram (ATWS) in a boiling water reactor. The model is based on one developed previously for the Browns Ferry reactor for doing loss-of-coolant accident analysis. This model was updated by adding the control systems needed for ATWS and a core model using PARCS. The control systems were based on models previously developed for the TRAC-B code. The PARCS model is based on information (e.g., exposure and moderator density (void) history distributions) obtained from General Electric Hitachi and cross sections for GE14 fuel obtainedmore » from an independent source. The model is able to calculate an ATWS, initiated by the closure of main steam isolation valves, with recirculation pump trip, water level control, injection of borated water from the standby liquid control system and actuation of the automatic depres-surization system. The model is not considered complete and recommendations are made on how it should be improved.« less

Optical Coherence Tomography–Based Corneal Power Measurement and Intraocular Lens Power Calculation Following Laser Vision Correction (An American Ophthalmological Society Thesis)

PubMed Central

Huang, David; Tang, Maolong; Wang, Li; Zhang, Xinbo; Armour, Rebecca L.; Gattey, Devin M.; Lombardi, Lorinna H.; Koch, Douglas D.

2013-01-01

Purpose: To use optical coherence tomography (OCT) to measure corneal power and improve the selection of intraocular lens (IOL) power in cataract surgeries after laser vision correction. Methods: Patients with previous myopic laser vision corrections were enrolled in this prospective study from two eye centers. Corneal thickness and power were measured by Fourier-domain OCT. Axial length, anterior chamber depth, and automated keratometry were measured by a partial coherence interferometer. An OCT-based IOL formula was developed. The mean absolute error of the OCT-based formula in predicting postoperative refraction was compared to two regression-based IOL formulae for eyes with previous laser vision correction. Results: Forty-six eyes of 46 patients all had uncomplicated cataract surgery with monofocal IOL implantation. The mean arithmetic prediction error of postoperative refraction was 0.05 ± 0.65 diopter (D) for the OCT formula, 0.14 ± 0.83 D for the Haigis-L formula, and 0.24 ± 0.82 D for the no-history Shammas-PL formula. The mean absolute error was 0.50 D for OCT compared to a mean absolute error of 0.67 D for Haigis-L and 0.67 D for Shammas-PL. The adjusted mean absolute error (average prediction error removed) was 0.49 D for OCT, 0.65 D for Haigis-L (P=.031), and 0.62 D for Shammas-PL (P=.044). For OCT, 61% of the eyes were within 0.5 D of prediction error, whereas 46% were within 0.5 D for both Haigis-L and Shammas-PL (P=.034). Conclusions: The predictive accuracy of OCT-based IOL power calculation was better than Haigis-L and Shammas-PL formulas in eyes after laser vision correction. PMID:24167323

SU-C-17A-07: The Development of An MR Accelerator-Enabled Planning-To-Delivery Technique for Stereotactic Palliative Radiotherapy Treatment of Spinal Metastases

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

Hoogcarspel, S J; Kontaxis, C; Velden, J M van der

2014-06-01

Purpose: To develop an MR accelerator-enabled online planning-todelivery technique for stereotactic palliative radiotherapy treatment of spinal metastases. The technical challenges include; automated stereotactic treatment planning, online MR-based dose calculation and MR guidance during treatment. Methods: Using the CT data of 20 patients previously treated at our institution, a class solution for automated treatment planning for spinal bone metastases was created. For accurate dose simulation right before treatment, we fused geometrically correct online MR data with pretreatment CT data of the target volume (TV). For target tracking during treatment, a dynamic T2-weighted TSE MR sequence was developed. An in house developedmore » GPU based IMRT optimization and dose calculation algorithm was used for fast treatment planning and simulation. An automatically generated treatment plan developed with this treatment planning system was irradiated on a clinical 6 MV linear accelerator and evaluated using a Delta4 dosimeter. Results: The automated treatment planning method yielded clinically viable plans for all patients. The MR-CT fusion based dose calculation accuracy was within 2% as compared to calculations performed with original CT data. The dynamic T2-weighted TSE MR Sequence was able to provide an update of the anatomical location of the TV every 10 seconds. Dose calculation and optimization of the automatically generated treatment plans using only one GPU took on average 8 minutes. The Delta4 measurement of the irradiated plan agreed with the dose calculation with a 3%/3mm gamma pass rate of 86.4%. Conclusions: The development of an MR accelerator-enabled planning-todelivery technique for stereotactic palliative radiotherapy treatment of spinal metastases was presented. Future work will involve developing an intrafraction motion adaptation strategy, MR-only dose calculation, radiotherapy quality-assurance in a magnetic field, and streamlining the entire treatment process on an MR accelerator.« less

Volcanic ash dosage calculator: A proof-of-concept tool to support aviation stakeholders during ash events

NASA Astrophysics Data System (ADS)

Dacre, H.; Prata, A.; Shine, K. P.; Irvine, E.

2017-12-01

The volcanic ash clouds produced by Icelandic volcano Eyjafjallajökull in April/May 2010 resulted in `no fly zones' which paralysed European aircraft activity and cost the airline industry an estimated £1.1 billion. In response to the crisis, the Civil Aviation Authority (CAA), in collaboration with Rolls Royce, produced the `safe-to-fly' chart. As ash concentrations are the primary output of dispersion model forecasts, the chart was designed to illustrate how engine damage progresses as a function of ash concentration. Concentration thresholds were subsequently derived based on previous ash encounters. Research scientists and aircraft manufactures have since recognised the importance of volcanic ash dosages; the accumulated concentration over time. Dosages are an improvement to concentrations as they can be used to identify pernicious situations where ash concentrations are acceptably low but the exposure time is long enough to cause damage to aircraft engines. Here we present a proof-of-concept volcanic ash dosage calculator; an innovative, web-based research tool, developed in close collaboration with operators and regulators, which utilises interactive data visualisation to communicate the uncertainty inherent in dispersion model simulations and subsequent dosage calculations. To calculate dosages, we use NAME (Numerical Atmospheric-dispersion Modelling Environment) to simulate several Icelandic eruption scenarios, which result in tephra dispersal across the North Atlantic, UK and Europe. Ash encounters are simulated based on flight-optimal routes derived from aircraft routing software. Key outputs of the calculator include: the along-flight dosage, exposure time and peak concentration. The design of the tool allows users to explore the key areas of uncertainty in the dosage calculation and to visualise how this changes as the planned flight path is varied. We expect that this research will result in better informed decisions from key stakeholders during volcanic ash events through a deeper understanding of the associated uncertainties in dosage calculations.

Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories

NASA Astrophysics Data System (ADS)

Guo, Yang; Becker, Ute; Neese, Frank

2018-03-01

Local correlation theories have been developed in two main flavors: (1) "direct" local correlation methods apply local approximation to the canonical equations and (2) fragment based methods reconstruct the correlation energy from a series of smaller calculations on subsystems. The present work serves two purposes. First, we investigate the relative efficiencies of the two approaches using the domain-based local pair natural orbital (DLPNO) approach as the "direct" method and the cluster in molecule (CIM) approach as the fragment based approach. Both approaches are applied in conjunction with second-order many-body perturbation theory (MP2) as well as coupled-cluster theory with single-, double- and perturbative triple excitations [CCSD(T)]. Second, we have investigated the possible merits of combining the two approaches by performing CIM calculations with DLPNO methods serving as the method of choice for performing the subsystem calculations. Our cluster-in-molecule approach is closely related to but slightly deviates from approaches in the literature since we have avoided real space cutoffs. Moreover, the neglected distant pair correlations in the previous CIM approach are considered approximately. Six very large molecules (503-2380 atoms) were studied. At both MP2 and CCSD(T) levels of theory, the CIM and DLPNO methods show similar efficiency. However, DLPNO methods are more accurate for 3-dimensional systems. While we have found only little incentive for the combination of CIM with DLPNO-MP2, the situation is different for CIM-DLPNO-CCSD(T). This combination is attractive because (1) the better parallelization opportunities offered by CIM; (2) the methodology is less memory intensive than the genuine DLPNO-CCSD(T) method and, hence, allows for large calculations on more modest hardware; and (3) the methodology is applicable and efficient in the frequently met cases, where the largest subsystem calculation is too large for the canonical CCSD(T) method.

The parent magma of the Nakhla (SNC) meteorite: Reconciliation of composition estimates from magmatic inclusions and element partitioning

NASA Technical Reports Server (NTRS)

Treiman, A. H.

1993-01-01

The composition of the parent magma of the Nakhla meteorite was difficult to determine, because it is accumulate rock, enriched in olivine and augite relative to a basalt magma. A parent magma composition is estimated from electron microprobe area analyses of magmatic inclusions in olivine. This composition is consistent with an independent estimate based on the same inclusions, and with chemical equilibria with the cores of Nakhla's augites. This composition reconciles most of the previous estimates of Nakhla's magma composition, and obviates the need for complex magmatic processes. Inconsistency between this composition and those calculated previously suggests that magma flowed through and crystallized into Nakhla as it cooled.

Venus - Global gravity and topography

NASA Technical Reports Server (NTRS)

Mcnamee, J. B.; Borderies, N. J.; Sjogren, W. L.

1993-01-01

A new gravity field determination that has been produced combines both the Pioneer Venus Orbiter (PVO) and the Magellan Doppler radio data. Comparisonsbetween this estimate, a spherical harmonic model of degree and order 21, and previous models show that significant improvements have been made. Results are displayed as gravity contours overlaying a topographic map. We also calculate a new spherical harmonic model of topography based on Magellan altimetry, with PVO altimetry included where gaps exist in the Magellan data. This model is also of degree and order 21, so in conjunction with the gravity model, Bouguer and isostatic anomaly maps can be produced. These results are very consistent with previous results, but reveal more spatial resolution in the higher latitudes.

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.

PubMed

Dieterich, Johannes M; Werner, Hans-Joachim; Mata, Ricardo A; Metz, Sebastian; Thiel, Walter

2010-01-21

Energy and free energy barriers for acetaldehyde conversion in aldehyde oxidoreductase are determined for three reaction pathways using quantum mechanical/molecular mechanical (QM/MM) calculations on the solvated enzyme. Ab initio single-point QM/MM energies are obtained at the stationary points optimized at the DFT(B3LYP)/MM level. These ab initio calculations employ local correlation treatments [LMP2 and LCCSD(T0)] in combination with augmented triple- and quadruple-zeta basis sets, and the final coupled cluster results include MP2-based corrections for basis set incompleteness and for the domain approximation. Free energy perturbation (FEP) theory is used to generate free energy profiles at the DFT(B3LYP)/MM level for the most important reaction steps by sampling along the corresponding reaction paths using molecular dynamics. The ab initio and FEP QM/MM results are combined to derive improved estimates of the free energy barriers, which differ from the corresponding DFT(B3LYP)/MM energy barriers by about 3 kcal mol(-1). The present results confirm the qualitative mechanistic conclusions from a previous DFT(B3LYP)/MM study. Most favorable is a three-step Lewis base catalyzed mechanism with an initial proton transfer from the cofactor to the Glu869 residue, a subsequent nucleophilic attack that yields a tetrahedral intermediate (IM2), and a final rate-limiting hydride transfer. The competing metal center activated pathway has the same final step but needs to overcome a higher barrier in the initial step on the route to IM2. The concerted mechanism has the highest free energy barrier and can be ruled out. While confirming the qualitative mechanistic scenario proposed previously on the basis of DFT(B3LYP)/MM energy profiles, the present ab initio and FEP QM/MM calculations provide corrections to the barriers that are important when aiming at high accuracy.

Accurate Binding Free Energy Predictions in Fragment Optimization.

PubMed

Steinbrecher, Thomas B; Dahlgren, Markus; Cappel, Daniel; Lin, Teng; Wang, Lingle; Krilov, Goran; Abel, Robert; Friesner, Richard; Sherman, Woody

2015-11-23

Predicting protein-ligand binding free energies is a central aim of computational structure-based drug design (SBDD)--improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study, we show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as well. We study several pharmaceutically relevant targets with a total of more than 90 fragments and find that the FEP+ methodology, which uses explicit solvent molecular dynamics and physics-based scoring with no parameters adjusted, can accurately predict relative fragment binding affinities. The calculations afford R(2)-values on average greater than 0.5 compared to experimental data and RMS errors of ca. 1.1 kcal/mol overall, demonstrating significant improvements over the docking and MM-GBSA methods tested in this work and indicating that FEP+ has the requisite predictive power to impact fragment-based affinity optimization projects.

A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study

PubMed Central

2017-01-01

In this work, a new protocol for the calculation of valence-to-core resonant X-ray emission (VtC RXES) spectra is introduced. The approach is based on the previously developed restricted open configuration interaction with singles (ROCIS) method and its parametrized version, based on a ground-state Kohn–Sham determinant (DFT/ROCIS) method. The ROCIS approach has the following features: (1) In the first step approximation, many-particle eigenstates are calculated in which the total spin is retained as a good quantum number. (2) The ground state with total spin S and excited states with spin S′ = S, S ± 1, are obtained. (3) These states have a qualitatively correct multiplet structure. (4) Quasi-degenerate perturbation theory is used to treat the spin–orbit coupling operator variationally at the many-particle level. (5) Transition moments are obtained between the relativistic many-particle states. The method has shown great potential in the field of X-ray spectroscopy, in particular in the field of transition-metal L-edge, which cannot be described correctly with particle–hole theories. In this work, the method is extended to the calculation of resonant VtC RXES [alternatively referred to as 1s-VtC resonant inelastic X-ray scattering (RIXS)] spectra. The complete Kramers–Dirac–Heisenerg equation is taken into account. Thus, state interference effects are treated naturally within this protocol. As a first application of this protocol, a computational study on the previously reported VtC RXES plane on a molecular managanese(V) complex is performed. Starting from conventional X-ray absorption spectra (XAS), we present a systematic study that involves calculations and electronic structure analysis of both the XAS and non-resonant and resonant VtC XES spectra. The very good agreement between theory and experiment, observed in all cases, allows us to unravel the complicated intensity mechanism of these spectroscopic techniques as a synergic function of state polarization and interference effects. In general, intense features in the RIXS spectra originate from absorption and emission processes that involve nonorthogonal transition moments. We also present a graphical method to determine the sign of the interference contributions. PMID:28920680

An electronic rationale for observed initiation rates in ruthenium-mediated olefin metathesis: charge donation in phosphine and N-heterocyclic carbene ligands.

PubMed

Getty, Kendra; Delgado-Jaime, Mario Ulises; Kennepohl, Pierre

2007-12-26

Ru K-edge XAS data indicate that second generation ruthenium-based olefin metathesis precatalysts (L = N-heterocyclic carbene) possess a more electron-deficient metal center than in the corresponding first generation species (L = tricyclohexylphosphine). This surprising effect is also observed from DFT calculations and provides a simple rationale for the slow phosphine dissociation kinetics previously noted for second-generation metathesis precatalysts.

Carbon Allotrope Dependence on Temperature and Pressure During Thermal Decomposition of Silicon Carbide

DTIC Science & Technology

2014-03-27

temperature, to its electrical conductivity, while considering its dopant concentration ( or ) [2]. (1-2) As previously stated, temperature effects...electrons [2]. Equations (1-3) and (1-4) are used to calculate electron (or hole) mobility in Si based on total dopant concentration (N) at a given...nickel, or cobalt . The metal catalyst breaks down the carbon feedstock to produce CNTs. As shown in Figure 53 below, 83 gaseous carbon feedstock

12 CFR Appendix A to Part 741 - Examples of Partial-Year NCUSIF Assessment and Distribution Calculations Under § 741.4

Code of Federal Regulations, 2010 CFR

2010-01-01

... NCUSIF will immediately fund its one percent deposit based on the total of its insured shares as of the... union had 1,000 insured shares for the end of month in December of the previous year (Year zero), 1,100... insured as of December 31 of Year Zero, proposed § 741.4(b)(3) provides that “For a credit union or other...

12 CFR Appendix A to Part 741 - Examples of Partial-Year NCUSIF Assessment and Distribution Calculations Under § 741.4

Code of Federal Regulations, 2011 CFR

2011-01-01

... NCUSIF will immediately fund its one percent deposit based on the total of its insured shares as of the... union had 1,000 insured shares for the end of month in December of the previous year (Year zero), 1,100... insured as of December 31 of Year Zero, proposed § 741.4(b)(3) provides that “For a credit union or other...

OEDIPE: a new graphical user interface for fast construction of numerical phantoms and MCNP calculations.

PubMed

Franck, D; de Carlan, L; Pierrat, N; Broggio, D; Lamart, S

2007-01-01

Although great efforts have been made to improve the physical phantoms used to calibrate in vivo measurement systems, these phantoms represent a single average counting geometry and usually contain a uniform distribution of the radionuclide over the tissue substitute. As a matter of fact, significant corrections must be made to phantom-based calibration factors in order to obtain absolute calibration efficiencies applicable to a given individual. The importance of these corrections is particularly crucial when considering in vivo measurements of low energy photons emitted by radionuclides deposited in the lung such as actinides. Thus, it was desirable to develop a method for calibrating in vivo measurement systems that is more sensitive to these types of variability. Previous works have demonstrated the possibility of such a calibration using the Monte Carlo technique. Our research programme extended such investigations to the reconstruction of numerical anthropomorphic phantoms based on personal physiological data obtained by computed tomography. New procedures based on a new graphical user interface (GUI) for development of computational phantoms for Monte Carlo calculations and data analysis are being developed to take advantage of recent progress in image-processing codes. This paper presents the principal features of this new GUI. Results of calculations and comparison with experimental data are also presented and discussed in this work.

Slater-Koster Tight-Binding parametrization of single and few-layer Black-Phosphorus from first-principles calculations

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

Black Phosphorus (BP) is a promising material for applications in electronics, especially due to the tuning of its band gap by increasing the number of layers. In single-layer BP, also called Phosphorene, the P atoms form two staggered chains bonded by sp3 hybridization, while neighboring layers are bonded by Van-der-Waals interactions. In this work, we present a Tight-Binding (TB) parametrization of the electronic structure of single and few-layer BP, based on the Slater-Koster model within the two-center approximation. Our model includes all 3s and 3p orbitals, which makes this problem more complex than that of graphene, where only 2pz orbitals are needed for most purposes. The TB parameters are obtained from a least-squares fit of DFT calculations carried on the SIESTA code. We compare the results for different basis-sets used to expand the ab-initio wavefunctions and discuss their applicability. Our model can fit a larger number of bands than previously reported calculations based on Wannier functions. Moreover, our parameters have a clear physical interpretation based on chemical bonding. As such, we expect our results to be useful in a further understanding of multilayer BP and other 2D-materials characterized by strong sp3 hybridization. CNPq, FAPERJ, INCT-Nanomateriais de Carbono.

Novel shortcut estimation method for regeneration energy of amine solvents in an absorption-based carbon capture process.

PubMed

Kim, Huiyong; Hwang, Sung June; Lee, Kwang Soon

2015-02-03

Among various CO2 capture processes, the aqueous amine-based absorption process is considered the most promising for near-term deployment. However, the performance evaluation of newly developed solvents still requires complex and time-consuming procedures, such as pilot plant tests or the development of a rigorous simulator. Absence of accurate and simple calculation methods for the energy performance at an early stage of process development has lengthened and increased expense of the development of economically feasible CO2 capture processes. In this paper, a novel but simple method to reliably calculate the regeneration energy in a standard amine-based carbon capture process is proposed. Careful examination of stripper behaviors and exploitation of energy balance equations around the stripper allowed for calculation of the regeneration energy using only vapor-liquid equilibrium and caloric data. Reliability of the proposed method was confirmed by comparing to rigorous simulations for two well-known solvents, monoethanolamine (MEA) and piperazine (PZ). The proposed method can predict the regeneration energy at various operating conditions with greater simplicity, greater speed, and higher accuracy than those proposed in previous studies. This enables faster and more precise screening of various solvents and faster optimization of process variables and can eventually accelerate the development of economically deployable CO2 capture processes.

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

39 CFR 3010.22 - Calculation of annual limitation when notices of rate adjustment are less than 12 months apart.

Code of Federal Regulations, 2014 CFR

2014-07-01

... dividing the sum by 12 (Recent Average). The partial year limitation is then calculated by dividing the Recent Average by the Recent Average from the most recent previous notice of rate adjustment (Previous Recent Average) applicable to each affected class of mail and subtracting 1 from the quotient. The result...

Plume trajectory formation under stack tip self-enveloping

NASA Astrophysics Data System (ADS)

Gribkov, A. M.; Zroichikov, N. A.; Prokhorov, V. B.

2017-10-01

The phenomenon of stack tip self-enveloping and its influence upon the conditions of plume formation and on the trajectory of its motion are considered. Processes are described occurring in the initial part of the plume while the interaction between vertically directed flue gases outflowing from the stack and a horizontally directed moving air flow at high wind velocities that lead to the formation of a flag-like plume. Conditions responsible for the origin and evolution of interaction between these flows are demonstrated. For the first time, a plume formed under these conditions without bifurcation is registered. A photo image thereof is presented. A scheme for the calculation of the motion of a plume trajectory is proposed, the quantitative characteristics of which are obtained based on field observations. The wind velocity and direction, air temperature, and atmospheric turbulence at the level of the initial part of the trajectory have been obtained based on data obtained from an automatic meteorological system (mounted on the outer parts of a 250 m high stack no. 1 at the Naberezhnye Chelny TEPP plant) as well as based on the results of photographing and theodolite sighting of smoke puffs' trajectory taking into account their velocity within its initial part. The calculation scheme is supplemented with a new acting force—the force of self-enveloping. Based on the comparison of the new calculation scheme with the previous one, a significant contribution of this force to the development of the trajectory is revealed. A comparison of the natural full-scale data with the results of the calculation according to the proposed new scheme is made. The proposed calculation scheme has allowed us to extend the application of the existing technique to the range of high wind velocities. This approach would make it possible to simulate and investigate the trajectory and full rising height of the calculated the length above the mouth of flue-pipes, depending on various modal and meteorological parameters under the interrelation between the dynamic and thermal components of the rise as well as to obtain a universal calculation expression for determining the height of the plume rise for different classes of atmospheric stability.

A Review of the Match Technique as Applied to AASE-2/EASOE and SOLVE/THESEO 2000

NASA Technical Reports Server (NTRS)

Morris, Gary A.; Bojkov, Bojan R.; Lait, Leslie R.; Schoeberl, Mark R.; Rex, Markus

2004-01-01

We apply the GSFC trajectory model with a series of ozonesondes to derive ozone loss rates in the lower stratosphere for the AASE-2/EASOE mission (January - March 1992) and for the SOLVE/THESEO 2000 mission (January - March 2000) in an approach similar to Match. Ozone loss rates are computed by comparing the ozone concentrations provided by ozonesondes launched at the beginning and end of the trajectories connecting the launches. We investigate the sensitivity of the Match results on the various parameters used to reject potential matches in the original Match technique and conclude that only a filter based on potential vorticity changes along the calculated back trajectory seems necessary. Our study also demonstrates that calculated ozone loss rates can vary by up to a factor of two depending upon the precise trajectory paths calculated for each trajectory. As a result an additional systematic error might need to be added to the statistical uncertainties published with previous Match results. The sensitivity to the trajectory path is particularly pronounced in the month of January, the month during which the largest ozone loss rate discrepancies between photochemical models and Match are found. For most of the two study periods, our ozone loss rates agree with those previously published. Notable exceptions are found for January 1992 at 475 K and late February/early March 2000 at 450 K, both periods during which we find less loss than the previous studies. Integrated ozone loss rates in both years compare well with those found in numerous other studies and in a potential vorticity/potential temperature approach shown previously and in this paper. Finally, we suggest an alternate approach to Match using trajectory mapping that appears to more accurately reflect the true uncertainties associated with Match and reduces the dependence upon filters that may bias the results of Match through the rejection of greater than or equal to 80% of the matched sonde pairs and >99% of matched observations.

Scalable Domain Decomposed Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

O'Brien, Matthew Joseph

In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation. The main algorithms we consider are: • Domain decomposition of constructive solid geometry: enables extremely large calculations in which the background geometry is too large to fit in the memory of a single computational node. • Load Balancing: keeps the workload per processor as even as possible so the calculation runs efficiently. • Global Particle Find: if particles are on the wrong processor, globally resolve their locations to the correct processor based on particle coordinate and background domain. • Visualizing constructive solid geometry, sourcing particles, deciding that particle streaming communication is completed and spatial redecomposition. These algorithms are some of the most important parallel algorithms required for domain decomposed Monte Carlo particle transport. We demonstrate that our previous algorithms were not scalable, prove that our new algorithms are scalable, and run some of the algorithms up to 2 million MPI processes on the Sequoia supercomputer.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Theoretical Understanding the Relations of Melting-point Determination Methods from Gibbs Thermodynamic Surface and Applications on Melting Curves of Lower Mantle Minerals

NASA Astrophysics Data System (ADS)

Yin, K.; Belonoshko, A. B.; Zhou, H.; Lu, X.

2016-12-01

The melting temperatures of materials in the interior of the Earth has significant implications in many areas of geophysics. The direct calculations of the melting point by atomic simulations would face substantial hysteresis problem. To overcome the hysteresis encountered in the atomic simulations there are a few different melting-point determination methods available nowadays, which are founded independently, such as the free energy method, the two-phase or coexistence method, and the Z method, etc. In this study, we provide a theoretical understanding the relations of these methods from a geometrical perspective based on a quantitative construction of the volume-entropy-energy thermodynamic surface, a model first proposed by J. Willard Gibbs in 1873. Then combining with an experimental data and/or a previous melting-point determination method, we apply this model to derive the high-pressure melting curves for several lower mantle minerals with less computational efforts relative to using previous methods only. Through this way, some polyatomic minerals at extreme pressures which are almost unsolvable before are calculated fully from first principles now.

Branch breakage under snow and ice loads.

PubMed

Cannell, M G; Morgan, J

1989-09-01

Measurements were made on branches and trunks of Picea sitchensis (Bong.) Carr. to determine the relationship between (i) the bending moment at the bases of branches that cause breakage, and (ii) midpoint diameter cubed. The theory for cantilever beams was then used to calculate the basal bending moments and midpoint diameters of branches with different numbers of laterals and endpoint deflections, given previously measured values of Young's modulus, taper and weights of foliage and wood. Snow and ice loads (equal to 2 and 4 g cm(-1) of shoot, respectively) were then included in the calculation to determine whether the basal bending moments exceeded the breakage values. The likelihood of breakage increased with an increase in (i) number of laterals, and (ii) endpoint deflection under self weight (without snow or ice)-features that had previously been shown to lessen the amount of branch wood required to support a unit of foliage. However, branches which deflected moderately (> 10% of their length) under their own weight deflected greatly under snow or ice loads and might shed powdery snow before breakage occurs.

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.

PubMed

Varela, J A; Vázquez, S A; Martínez-Núñez, E

2017-05-01

A novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core is a procedure, recently developed by one of the authors, that combines accelerated direct dynamics with an efficient geometry-based post-processing algorithm to find transition states (Martinez-Nunez, E., J. Comput. Chem. 2015 , 36 , 222-234). In the present work, several auxiliary tools have been added to deal with the specific features of transition metal catalytic reactions. As a test case, we chose the cobalt-catalyzed hydroformylation of ethylene because of its well-established mechanism, and the fact that it has already been used in previous automated computational studies. Besides the generally accepted mechanism of Heck and Breslow, several side reactions, such as hydrogenation of the alkene, emerged from our calculations. Additionally, the calculated rate law for the hydroformylation reaction agrees reasonably well with those obtained in previous experimental and theoretical studies.

Cross section and γ-ray spectra for U238(n,γ) measured with the DANCE detector array at the Los Alamos Neutron Science Center

NASA Astrophysics Data System (ADS)

Ullmann, J. L.; Kawano, T.; Bredeweg, T. A.; Couture, A.; Haight, R. C.; Jandel, M.; O'Donnell, J. M.; Rundberg, R. S.; Vieira, D. J.; Wilhelmy, J. B.; Becker, J. A.; Chyzh, A.; Wu, C. Y.; Baramsai, B.; Mitchell, G. E.; Krtička, M.

2014-03-01

Background: Accurate knowledge of the U238(n,γ) cross section is important for developing theoretical nuclear reaction models and for applications. However, capture cross sections are difficult to calculate accurately and often must be measured. Purpose: We seek to confirm previous measurements and test cross-section calculations with an emphasis on the unresolved resonance region from 1 to 500 keV. Method: Cross sections were measured from 10 eV to 500 keV using the DANCE detector array at the LANSCE spallation neutron source. The measurements used a thin target, 48 mg/cm2 of depleted uranium. Gamma cascade spectra were also measured to provide an additional constraint on calculations. The data are compared to cross-section calculations using the code CoH3 and cascade spectra calculations made using the code dicebox. Results: This new cross-section measurement confirms the previous data. The measured gamma-ray spectra suggest the need for additional low-lying dipole strength in the radiative strength function. New Hauser-Feshbach calculations including this strength accurately predict the capture cross section without renormalization. Conclusions: The present cross-section data confirm previous measurements. Including additional low-lying dipole strength in the radiative strength function may lead to more accurate cross-section calculations in nuclei where <Γγ> has not been measured.

Significantly Increased Odds of Reporting Previous Shoulder Injuries in Female Marines Based on Larger Magnitude Shoulder Rotator Bilateral Strength Differences

PubMed Central

Eagle, Shawn R.; Connaboy, Chris; Nindl, Bradley C.; Allison, Katelyn F.

2018-01-01

Background: Musculoskeletal injuries to the extremities are a primary concern for the United States (US) military. One possible injury risk factor in this population is side-to-side strength imbalance. Purpose: To examine the odds of reporting a previous shoulder injury in US Marine Corps Ground Combat Element Integrated Task Force volunteers based on side-to-side strength differences in isokinetic shoulder strength. Study Design: Cohort study; Level of evidence, 3. Methods: Male (n = 219) and female (n = 91) Marines were included in this analysis. Peak torque values from 5 shoulder internal/external rotation repetitions were averaged and normalized to body weight. The difference in side-to-side strength measurements was calculated as the absolute value of the limb difference divided by the mean peak torque of the dominant limb. Participants were placed into groups based on the magnitude of these differences: <10%, 10% to 20%, and >20%. Odds ratios (ORs) and 95% CIs were calculated. Results: When separated by sex, 13.2% of men reported an injury, while 5.5% of women reported an injury. Female Marines with >20% internal rotation side-to-side strength differences demonstrated increased odds of reporting a previous shoulder injury compared with female Marines with <10% strength differences (OR, 15.4; 95% CI, 1.4-167.2; P = .03 ) and female Marines with 10% to 20% strength differences (OR, 13.9; 95% CI, 1.3-151.2; P = .04). No significant ORs were demonstrated in male Marines. Conclusion: Marines with larger magnitude internal rotation strength differences demonstrated increased odds of reporting a previous shoulder injury compared with those with lesser magnitude differences. Additionally, female sex appears to drastically affect the increased odds of reporting shoulder injuries (OR, 13.9-15.4) with larger magnitude differences (ie, >20%) compared with those with lesser magnitude differences (ie, <10% and 10%-20%). The retrospective cohort design of this study cannot delineate cause and effect but establishes a relationship between female Marines and greater odds of larger magnitude strength differences after returning from an injury. PMID:29497623

Significantly Increased Odds of Reporting Previous Shoulder Injuries in Female Marines Based on Larger Magnitude Shoulder Rotator Bilateral Strength Differences.

PubMed

Eagle, Shawn R; Connaboy, Chris; Nindl, Bradley C; Allison, Katelyn F

2018-02-01

Musculoskeletal injuries to the extremities are a primary concern for the United States (US) military. One possible injury risk factor in this population is side-to-side strength imbalance. To examine the odds of reporting a previous shoulder injury in US Marine Corps Ground Combat Element Integrated Task Force volunteers based on side-to-side strength differences in isokinetic shoulder strength. Cohort study; Level of evidence, 3. Male (n = 219) and female (n = 91) Marines were included in this analysis. Peak torque values from 5 shoulder internal/external rotation repetitions were averaged and normalized to body weight. The difference in side-to-side strength measurements was calculated as the absolute value of the limb difference divided by the mean peak torque of the dominant limb. Participants were placed into groups based on the magnitude of these differences: <10%, 10% to 20%, and >20%. Odds ratios (ORs) and 95% CIs were calculated. When separated by sex, 13.2% of men reported an injury, while 5.5% of women reported an injury. Female Marines with >20% internal rotation side-to-side strength differences demonstrated increased odds of reporting a previous shoulder injury compared with female Marines with <10% strength differences (OR, 15.4; 95% CI, 1.4-167.2; P = .03 ) and female Marines with 10% to 20% strength differences (OR, 13.9; 95% CI, 1.3-151.2; P = .04). No significant ORs were demonstrated in male Marines. Marines with larger magnitude internal rotation strength differences demonstrated increased odds of reporting a previous shoulder injury compared with those with lesser magnitude differences. Additionally, female sex appears to drastically affect the increased odds of reporting shoulder injuries (OR, 13.9-15.4) with larger magnitude differences (ie, >20%) compared with those with lesser magnitude differences (ie, <10% and 10%-20%). The retrospective cohort design of this study cannot delineate cause and effect but establishes a relationship between female Marines and greater odds of larger magnitude strength differences after returning from an injury.

Fabric-based alkaline direct formate microfluidic fuel cells.

PubMed

Domalaon, Kryls; Tang, Catherine; Mendez, Alex; Bernal, Franky; Purohit, Krutarth; Pham, Linda; Haan, John; Gomez, Frank A

2017-04-01

Fabric-based microfluidic fuel cells (MFCs) serve as a novel, cost-efficient alternative to traditional FCs and batteries, since fluids naturally travel across fabric via capillary action, eliminating the need for an external pump and lowering production and operation costs. Building on previous research with Y-shaped paper-based MFCs, fabric-based MFCs mitigate fragility and durability issues caused by long periods of fuel immersion. In this study, we describe a microfluidic fabric-based direct formate fuel cell, with 5 M potassium formate and 30% hydrogen peroxide as the anode fuel and cathode oxidant, respectively. Using a two-strip, stacked design, the optimized parameters include the type of encasement, the barrier, and the fabric type. Surface contact of the fabric and laminate sheet expedited flow and respective chemical reactions. The maximum current (22.83 mA/cm 2 ) and power (4.40 mW/cm 2 ) densities achieved with a 65% cotton/35% polyester blend material are a respective 8.7% and 32% higher than previous studies with Y-shaped paper-based MFCs. In series configuration, the MFCs generate sufficient energy to power a handheld calculator, a thermometer, and a spectrum of light-emitting diodes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

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

Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu, E-mail: okazaki@apchem.nagoya-u.ac.jp

2014-08-28

In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfermore » process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.« less

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

J.C. Ryman

This calculation is a revision of a previous calculation (Ref. 7.5) that bears the same title and has the document identifier BBAC00000-01717-0210-00006 REV 01. The purpose of this revision is to remove TBV (to-be-verified) -41 10 associated with the output files of the previous version (Ref. 7.30). The purpose of this and the previous calculation is to generate source terms for a representative boiling water reactor (BWR) spent nuclear fuel (SNF) assembly for the first one million years after the SNF is discharged from the reactors. This calculation includes an examination of several ways to represent BWR assemblies and operatingmore » conditions in SAS2H in order to quantify the effects these representations may have on source terms. These source terms provide information characterizing the neutron and gamma spectra in particles per second, the decay heat in watts, and radionuclide inventories in curies. Source terms are generated for a range of burnups and enrichments (see Table 2) that are representative of the waste stream and stainless steel (SS) clad assemblies. During this revision, it was determined that the burnups used for the computer runs of the previous revision were actually about 1.7% less than the stated, or nominal, burnups. See Section 6.6 for a discussion of how to account for this effect before using any source terms from this calculation. The source term due to the activation of corrosion products deposited on the surfaces of the assembly from the coolant is also calculated. The results of this calculation support many areas of the Monitored Geologic Repository (MGR), which include thermal evaluation, radiation dose determination, radiological safety analyses, surface and subsurface facility designs, and total system performance assessment. This includes MGR items classified as Quality Level 1, for example, the Uncanistered Spent Nuclear Fuel Disposal Container (Ref. 7.27, page 7). Therefore, this calculation is subject to the requirements of the Quality Assurance Requirements and Description (Ref. 7.28). The performance of the calculation and development of this document are carried out in accordance with AP-3.124, ''Design Calculation and Analyses'' (Ref. 7.29).« less

Accurate reporting of adherence to inhaled therapies in adults with cystic fibrosis: methods to calculate “normative adherence”

PubMed Central

Hoo, Zhe Hui; Curley, Rachael; Campbell, Michael J; Walters, Stephen J; Hind, Daniel; Wildman, Martin J

2016-01-01

Background Preventative inhaled treatments in cystic fibrosis will only be effective in maintaining lung health if used appropriately. An accurate adherence index should therefore reflect treatment effectiveness, but the standard method of reporting adherence, that is, as a percentage of the agreed regimen between clinicians and people with cystic fibrosis, does not account for the appropriateness of the treatment regimen. We describe two different indices of inhaled therapy adherence for adults with cystic fibrosis which take into account effectiveness, that is, “simple” and “sophisticated” normative adherence. Methods to calculate normative adherence Denominator adjustment involves fixing a minimum appropriate value based on the recommended therapy given a person’s characteristics. For simple normative adherence, the denominator is determined by the person’s Pseudomonas status. For sophisticated normative adherence, the denominator is determined by the person’s Pseudomonas status and history of pulmonary exacerbations over the previous year. Numerator adjustment involves capping the daily maximum inhaled therapy use at 100% so that medication overuse does not artificially inflate the adherence level. Three illustrative cases Case A is an example of inhaled therapy under prescription based on Pseudomonas status resulting in lower simple normative adherence compared to unadjusted adherence. Case B is an example of inhaled therapy under-prescription based on previous exacerbation history resulting in lower sophisticated normative adherence compared to unadjusted adherence and simple normative adherence. Case C is an example of nebulizer overuse exaggerating the magnitude of unadjusted adherence. Conclusion Different methods of reporting adherence can result in different magnitudes of adherence. We have proposed two methods of standardizing the calculation of adherence which should better reflect treatment effectiveness. The value of these indices can be tested empirically in clinical trials in which there is careful definition of treatment regimens related to key patient characteristics, alongside accurate measurement of health outcomes. PMID:27284242

Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.

PubMed

Solomon, Gemma C; Reimers, Jeffrey R; Hush, Noel S

2004-10-08

A priori evaluations, using Hartree-Fock self-consistent-field (SCF) theory or density-functional theory (DFT), of the current passing between two electrodes through a single bridging molecule result in predicted conductivities that may be up to one to two orders of magnitude larger than observed ones. We demonstrate that this is, in part, often due to the improper application of the computational methods. Conductivity is shown to arise from tunneling between junction states of the electrodes through the molecule; these states are inherently either quasi two-fold or four-fold degenerate and always comprise the (highest occupied molecular orbital) HOMO band at the Fermi energy of the system. Frequently, in previous cluster based molecular conduction calculations, closed-shell SCF or Kohn-Sham DFT methods have been applied to systems that we demonstrate to be intrinsically open shell in nature. Such calculations are shown to induce artificial HOMO-LUMO (LUMO-lowest unoccupied molecular orbital) band splittings that Landauer-based formalisms for steady-state conduction interpret as arising from extremely rapid through-molecule tunneling at the Fermi energy, hence, overestimating the low-voltage conductivity. It is demonstrated that these shortcomings can be eliminated, dramatically reducing calculated current magnitudes, through the alternate use of electronic-structure calculations based on the spin-restricted open-shell formalism and related multiconfigurational SCF of DFT approaches. Further, we demonstrate that most anomalies arising in DFT implementations arise through the use of hybrid density functionals such as B3LYP. While the enhanced band-gap properties of these functionals have made them the defacto standard in molecular conductivity calculations, we demonstrate that it also makes them particularly susceptible to open-shell anomalies.

Nature of adsorption on TiC(111) investigated with density-functional calculations

NASA Astrophysics Data System (ADS)

Ruberto, Carlo; Lundqvist, Bengt I.

2007-06-01

Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for full O(1×1) monolayer on TiC(111), as well as for bulk TiC and for the clean TiC(111) and (001) surfaces. Detailed results concerning atomic structures, energetics, and electronic structures are presented. For the bulk and the clean surfaces, previous results are confirmed. In addition, detailed results are given on the presence of C-C bonds in the bulk and at the surface, as well as on the presence of a Ti-based surface resonance (TiSR) at the Fermi level and of C-based surface resonances (CSR’s) in the lower part of the surface upper valence band. For the adsorption, adsorption energies Eads and relaxed geometries are presented, showing great variations characterized by pyramid-shaped Eads trends within each period. An extraordinarily strong chemisorption is found for the O atom, 8.8eV /adatom. On the basis of the calculated electronic structures, a concerted-coupling model for the chemisorption is proposed, in which two different types of adatom-substrate interactions work together to provide the obtained strong chemisorption: (i) adatom-TiSR and (ii) adatom-CSR’s. This model is used to successfully describe the essential features of the calculated Eads trends. The fundamental nature of this model, based on the Newns-Anderson model, should make it apt for general application to transition-metal carbides and nitrides and for predictive purposes in technological applications, such as cutting-tool multilayer coatings and MAX phases.

A recipe for the use of rutile in sedimentary provenance analysis

NASA Astrophysics Data System (ADS)

Triebold, Silke; von Eynatten, Hilmar; Zack, Thomas

2012-12-01

Rutile has received considerable attention in the last decade as a valuable petrogenetic indicator mineral. Based on both new and previously published data, we carve out advantages and pitfalls regarding TiO2-minerals in sedimentary provenance analysis. This results in a recipe for the use of rutile in provenance studies. The main points are: Rutile geochemistry from different grain size fractions does not differ systematically, and hence rutiles should be extracted from the fraction containing the most rutile grains (usually 63-200 μm). Similarly, different magnetic susceptibility of rutile does not systematically imply different trace element composition. Before interpretation of TiO2-mineral data, it is important to determine the polymorph type. Rutile, anatase and brookite appear to differ systematically in trace element composition. As an alternative to Raman spectroscopy, chemical classification according to Nb, Cr, Sn, Fe, V, and Zr concentrations can be applied. For rutile, a new host lithology discrimination scheme based on Cr-Nb systematics is introduced (x = 5 ∗ (Nb [ppm] - 500) - Cr [ppm]), which leads to better classification results than previously published discrimination methods. According to this equation, metamafic rutiles have negative values of x, while metapelitic rutiles have positive values. Evaluation of the growth temperature calculations of metamorphic rutile after different authors shows that the equations given by Tomkins et al. (2007) should be applied to both metamafic and metapelitic rutiles. Although there is a pressure effect on the Zr incorporation in rutile, the pressure range for most rutiles of 5-15 kbar introduces an uncertainty in calculated temperature of no more than ± 35 °C. The distribution of calculated temperatures from detrital rutiles is crucial; only well-defined temperature populations should be used for thermometry interpretation.

Computational techniques for solar wind flows past terrestrial planets: Theory and computer programs

NASA Technical Reports Server (NTRS)

Stahara, S. S.; Chaussee, D. S.; Trudinger, B. C.; Spreiter, J. R.

1977-01-01

The interaction of the solar wind with terrestrial planets can be predicted using a computer program based on a single fluid, steady, dissipationless, magnetohydrodynamic model to calculate the axisymmetric, supersonic, super-Alfvenic solar wind flow past both magnetic and nonmagnetic planets. The actual calculations are implemented by an assemblage of computer codes organized into one program. These include finite difference codes which determine the gas-dynamic solution, together with a variety of special purpose output codes for determining and automatically plotting both flow field and magnetic field results. Comparisons are made with previous results, and results are presented for a number of solar wind flows. The computational programs developed are documented and are presented in a general user's manual which is included.

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

PubMed Central

Delgado, J; Liao, J C

1992-01-01

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

Neutron scattering cross section measurements for Fe 56

DOE PAGES

Ramirez, A. P. D.; Vanhoy, J. R.; Hicks, S. F.; ...

2017-06-09

Elastic and inelastic differential cross sections for neutron scattering from 56Fe have been measured for several incident energies from 1.30 to 7.96 MeV at the University of Kentucky Accelerator Laboratory. Scattered neutrons were detected using a C 6D 6 liquid scintillation detector using pulse-shape discrimination and time-of-flight techniques. The deduced cross sections have been compared with previously reported data, predictions from evaluation databases ENDF, JENDL, and JEFF, and theoretical calculations performed using different optical model potentials using the TALYS and EMPIRE nuclear reaction codes. The coupled-channel calculations based on the vibrational and soft-rotor models are found to describe the experimentalmore » (n,n 0) and (n,n 1) cross sections well.« less

Investigation of Aggregates as a Model for Titan's Aerosols Using Microwave Analog Experiments and Radiative Transfer Theory

NASA Astrophysics Data System (ADS)

Thomas-Osip, J. E.; Gustafson, B. Å. S.

1996-09-01

It has been suggested that the aerosols in the atmosphere of Titan have an aggregate morphology (Bar-Nun et al., 1988: West and Smith, 1991). Previous studies were based on formulations of the Discrete Dipole Approximation to calculate the single scattering properties of such aggregates. These studies were limited in the size of the individual spheres and total size of the aggregate. We present microwave to light analog scattering measurements and radiative transfer calculations for aggregates of 250-500 individual spheres near the Raleigh size limit in a plane parallel atmosphere. The advantages of using microwave analog experiments include the possibility of investigating a broad range of particle sizes and morphologies.

Basic theory for polarized, astrophysical maser radiation in a magnetic field

NASA Technical Reports Server (NTRS)

Watson, William D.

1994-01-01

Fundamental alterations in the theory and resulting behavior of polarized, astrophysical maser radiation in the presence of a magnetic field have been asserted based on a calculation of instabilities in the radiative transfer. I reconsider the radiative transfer and find that the relevant instabilities do not occur. Calculational errors in the previous investigation are identified. In addition, such instabilities would have appeared -- but did not -- in the numerous numerical solutions to the same radiative transfer equations that have been presented in the literature. As a result, all modifications that have been presented in a recent series of papers (Elitzur 1991, 1993) to the theory for polarized maser radiation in the presence of a magnetic field are invalid. The basic theory is thus clarified.

Neutron scattering cross section measurements for 56Fe

NASA Astrophysics Data System (ADS)

Ramirez, A. P. D.; Vanhoy, J. R.; Hicks, S. F.; McEllistrem, M. T.; Peters, E. E.; Mukhopadhyay, S.; Harrison, T. D.; Howard, T. J.; Jackson, D. T.; Lenzen, P. D.; Nguyen, T. D.; Pecha, R. L.; Rice, B. G.; Thompson, B. K.; Yates, S. W.

2017-06-01

Elastic and inelastic differential cross sections for neutron scattering from 56Fe have been measured for several incident energies from 1.30 to 7.96 MeV at the University of Kentucky Accelerator Laboratory. Scattered neutrons were detected using a C6D6 liquid scintillation detector using pulse-shape discrimination and time-of-flight techniques. The deduced cross sections have been compared with previously reported data, predictions from evaluation databases ENDF, JENDL, and JEFF, and theoretical calculations performed using different optical model potentials using the talys and empire nuclear reaction codes. The coupled-channel calculations based on the vibrational and soft-rotor models are found to describe the experimental (n ,n0 ) and (n ,n1 ) cross sections well.

Boundary-layer transition and displacement thickness effects on zero-lift drag of a series of power-law bodies at Mach 6

NASA Technical Reports Server (NTRS)

Ashby, G. C., Jr.; Harris, J. E.

1974-01-01

Wave and skin-friction drag have been numerically calculated for a series of power-law bodies at a Mach number of 6 and Reynolds numbers, based on body length, from 1.5 million to 9.5 million. Pressure distributions were computed on the nose by the inverse method and on the body by the method of characteristics. These pressure distributions and the measured locations of boundary-layer transition were used in a nonsimilar-boundary-layer program to determine viscous effects. A coupled iterative approach between the boundary-layer and pressure-distribution programs was used to account for boundary-layer displacement-thickness effects. The calculated-drag coefficients compared well with previously obtained experimental data.

Exciton coupling between enones: Quassinoids revisited.

PubMed

Pescitelli, Gennaro; Di Bari, Lorenzo

2017-09-01

The electronic circular dichroism (ECD) spectra of two previously reported quassinoids containing a pair of enone chromophores are revisited to gain insight into the consistency and applicability of the exciton chirality method. Our study is based on time-dependent Density Functional Theory calculations, transition and orbital analysis, and numerical exciton coupling calculations. In quassin (1) the enone/enone exciton coupling is quasi-degenerate, yielding strong rotational strengths that account for the observed ECD spectrum in the enone π-π* region. In perforalactone C (2) the nondegenerate coupling produces weak rotational strengths, and the ECD spectrum is dominated by other mechanisms of optical activity. We remark the necessity of a careful application of the nondegenerate exciton coupling method in similar cases. © 2017 Wiley Periodicals, Inc.

The Nc dependencies of baryon masses: Analysis with Lattice QCD and Effective Theory

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

Calle Cordon, Alvaro C.; DeGrand, Thomas A.; Goity, Jose L.

Baryon masses at varying values of Nc and light quark masses are studied with Lattice QCD and the results are analyzed in a low energy effective theory based on a combined framework of the 1/Nc and Heavy Baryon Chiral Perturbation Theory expansions. Lattice QCD results for Nc=3, 5 and 7 obtained in quenched calculations, as well as results for unquenched calculations for Nc=3, are used for the analysis. The results are consistent with a previous analysis of Nc=3 LQCD results, and in addition permit the determination of sub-leading in 1/Nc effects in the spin-flavor singlet component of the baryon massesmore » as well as in the hyperfine splittings.« less

Structure evolution of mononuclear tungsten and molybdenum species in the protonation process: Insight from FPMD and DFT calculations

NASA Astrophysics Data System (ADS)

Zhang, Ning; Yi, Haibo; Zeng, Dewen; Zhao, Zhongwei; Wang, Wenlei; Costanzo, Francesca

2018-03-01

In this work, we apply static density functional theory (DFT) calculations, as well as classical and first-principles molecular dynamics (FPMD) simulations, using the free-energy perturbation method to study the protonation ability, active site and structures of W(VI) and Mo(VI) in acidic aqueous solution. Using FPMD simulations, utilizing the pKa's calculation technique, we concluded that the octahedral WO2(OH)2(H2O)2 is the true formula for tungstic acid (H2WO4), and the hydroxyl ligands are the acidic site. This aqueous structure of H2WO4 is analogous to the previously reported structure of molybdic acid (H2MoO4). The FPMD trajectories of the tungstic acid deprotonation show that the mono-protonated monotungstate ion (HWO4-) may partially exist as a five-coordinated WO3(OH)(H2O)- species except for the four-coordinated WO3(OH)- species. This result is supported by DFT calculations, with an isoenergetic point (ΔE = 1.9 kcal·mol-1) for the WO3(OH)(H2O)- and WO3(OH)- species, when explicit solvent molecules are taken into account. In contrast, for the H2MoO4 acid, FPMD trajectories during the deprotonation process show that two H2O ligands immediately escape from the first coordinated sphere of Mo(VI) to form the four-coordinated MoO3(OH)- species. This difference indicates that structural expansion of W(VI) began in the first protonated step, while that of Mo(VI) only occurs in the second step. In addition, our calculated first and second acid constants for tungstic acid are higher than previously reported values for molybdic acid. This result suggests that WO42- is more easily protonated than the MoO42- anion in the same acidic solution, which is further confirmed by DFT calculations of hydrated oxoanions and its protonated species, based upon the hydration energy.

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

Carver, R; Popple, R; Benhabib, S

Purpose: To evaluate the accuracy of electron dose distribution calculated by the Varian Eclipse electron Monte Carlo (eMC) algorithm for use with recent commercially available bolus electron conformal therapy (ECT). Methods: eMC-calculated electron dose distributions for bolus ECT have been compared to those previously measured for cylindrical phantoms (retromolar trigone and nose), whose axial cross sections were based on the mid-PTV CT anatomy for each site. The phantoms consisted of SR4 muscle substitute, SR4 bone substitute, and air. The bolus ECT treatment plans were imported into the Eclipse treatment planning system and calculated using the maximum allowable histories (2×10{sup 9}),more » resulting in a statistical error of <0.2%. Smoothing was not used for these calculations. Differences between eMC-calculated and measured dose distributions were evaluated in terms of absolute dose difference as well as distance to agreement (DTA). Results: Results from the eMC for the retromolar trigone phantom showed 89% (41/46) of dose points within 3% dose difference or 3 mm DTA. There was an average dose difference of −0.12% with a standard deviation of 2.56%. Results for the nose phantom showed 95% (54/57) of dose points within 3% dose difference or 3 mm DTA. There was an average dose difference of 1.12% with a standard deviation of 3.03%. Dose calculation times for the retromolar trigone and nose treatment plans were 15 min and 22 min, respectively, using 16 processors (Intel Xeon E5-2690, 2.9 GHz) on a Varian Eclipse framework agent server (FAS). Results of this study were consistent with those previously reported for accuracy of the eMC electron dose algorithm and for the .decimal, Inc. pencil beam redefinition algorithm used to plan the bolus. Conclusion: These results show that the accuracy of the Eclipse eMC algorithm is suitable for clinical implementation of bolus ECT.« less

Updating histological data on crown initiation and crown completion ages in southern Africans.

PubMed

Reid, Donald J; Guatelli-Steinberg, Debbie

2017-04-01

To update histological data on crown initiation and completion ages in southern Africans. To evaluate implications of these data for studies that: (a) rely on these data to time linear enamel hypoplasias (LEHs), or, (b) use these data for comparison to fossil hominins. Initiation ages were calculated on 67 histological sections from southern Africans, with sample sizes ranging from one to 11 per tooth type. Crown completion ages for southern Africans were calculated in two ways. First, actual derived initiation ages were added to crown formation times for each histological section to obtain direct information on the crown completion ages of individuals. Second, average initiation ages from this study were added to average crown formation times of southern Africans from the Reid and coworkers previous studies that were based on larger samples. For earlier-initiating tooth types (all anterior teeth and first molars), there is little difference in ages of initiation and crown completion between this and previous studies. Differences increase as a function of initiation age, such that the greatest differences between this and previous studies for both initiation and crown completion ages are for the second and third molars. This study documents variation in initiation ages, particularly for later-initiating tooth types. It upholds the use of previously published histological aging charts for LEHs on anterior teeth. However, this study finds that ages of crown initiation and completion in second and third molars for this southern African sample are earlier than previously estimated. These earlier ages reduce differences between modern humans and fossil hominins for these developmental events in second and third molars. © 2017 Wiley Periodicals, Inc.

Real-time display of flow-pressure-volume loops.

PubMed

Morozoff, P E; Evans, R W

1992-01-01

Graphic display of respiratory waveforms can be valuable for monitoring the progress of ventilated patients. A system has been developed that can display flow-pressure-volume loops as derived from a patient's respiratory circuit in real time. It can also display, store, print, and retrieve ventilatory waveforms. Five loops can be displayed at once: current, previous, reference, "ideal," and previously saved. Two components, the data-display device (DDD) and the data-collection device (DCD), comprise the system. An IBM 286/386 computer with a graphics card (VGA) and bidirectional parallel port is used for the DDD; an eight-bit microprocessor card and an A/D convertor card make up the DCD. A real-time multitasking operating system was written to control the DDD, while the DCD operates from in-line assembly code. The DCD samples the pressure and flow sensors at 100 Hz and looks for a complete flow waveform pattern based on flow slope. These waveforms are then passed to the DDD via the mutual parallel port. Within the DDD a process integrates the flow to create a volume signal and performs a multilinear regression on the pressure, flow, and volume data to calculate the elastance, resistance, pressure offset, and coefficient of determination. Elastance, resistance, and offset are used to calculate Pr and Pc where: Pr[k] = P[k]-offset-(elastance.V[k]) and Pc[k] = P[k]-offset-(resistance.F[k]). Volume vs. Pc and flow vs. Pr can be displayed in real time. Patient data from previous clinical tests were loaded into the device to verify the software calculations. An analog waveform generator was used to simulate flow and pressure waveforms that validated the system.(ABSTRACT TRUNCATED AT 250 WORDS)

High-pressure behavior of CaMo O4

NASA Astrophysics Data System (ADS)

Panchal, V.; Garg, N.; Poswal, H. K.; Errandonea, D.; Rodríguez-Hernández, P.; Muñoz, A.; Cavalli, E.

2017-09-01

We report a high-pressure study of tetragonal scheelite-type CaMo O4 up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density functional theory calculations. We have found evidence of a pressure-induced phase transition near 15 GPa. Experiments and calculations agree in assigning the high-pressure phase to a monoclinic fergusonite-type structure. The reported results are consistent with previous powder x-ray-diffraction experiments, but are in contradiction with the conclusions obtained from earlier Raman measurements, which support the existence of more than one phase transition in the pressure range covered by our studies. The observed scheelite-fergusonite transition induces significant changes in the electronic band gap and phonon spectrum of CaMo O4 . We have determined the pressure evolution of the band gap for the low- and high-pressure phases as well as the frequencies and pressure dependencies of the Raman-active and infrared-active modes. In addition, based on calculations of the phonon dispersion of the scheelite phase, carried out at a pressure higher than the transition pressure, we propose a possible mechanism for the reported phase transition. Furthermore, from the calculations we determined the pressure dependence of the unit-cell parameters and atomic positions of the different phases and their room-temperature equations of state. These results are compared with previous experiments showing a very good agreement. Finally, information on bond compressibility is reported and correlated with the macroscopic compressibility of CaMo O4 . The reported results are of interest for the many technological applications of this oxide.

Thermodynamic properties of tungsten

NASA Astrophysics Data System (ADS)

Grimvall, Göran; Thiessen, Maria; Guillermet, Armando Fernández

1987-11-01

Tungsten has several unusual thermodynamic properties, e.g., very high values of the melting point, the entropy of fusion, the expansion on melting and the lattice anharmonicity. These features are given a semiquantitative explanation, based on the electron density of states N(E). Our treatment includes a numerical calculation of the electronic heat capacity from N(E) and a calculation of the entropy Debye temperature FTHETAS(T) from the vibrational part of the experimental heat capacity. FTHETAS(T) decreases by 36% from 300 K to the melting temperature 3695 K, the largest drop in FTHETAS for elemental metals. Recent quantum-mechanical ab initio calculations of the difference, Hβ/α, in Gibbs energy at T=0 K between the metastable fcc tungsten and the stable bcc phase yield Hβ/α=50+/-5 kJ/mol, which is much larger than the ``experimental'' values Hβ/α=10 and 19 kJ/mol derived from previous semiempirical analyses [the so-called calculation of phase diagrams (``CALPHAD'') method] of binary phase diagrams containing tungsten. We have reanalyzed CALPHAD data, using the results of the first part of this paper. Because of the shapes of N(E) of α-W and β-W, some usually acceptable CALPHAD procedures give misleading results. We give several estimates of Hβ/α, using different assumptions about the hypothetical melting temperature Tβf of fcc W. The more realistic of our estimates gives Hβ/α=30 kJ/mol or larger, thus reducing considerably the previous discrepancy between CALPHAD and ab initio results. The physical picture emerging from this work should be of importance in refinements of the CALPHAD method.

Prediction of new ground-state crystal structure of T a2O5

NASA Astrophysics Data System (ADS)

Yang, Yong; Kawazoe, Yoshiyuki

2018-03-01

Tantalum pentoxide (T a2O5 ) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground-state crystal structure of T a2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary algorithm, we identify a triclinic phase of T a2O5 , which is energetically much more stable than any phases or structural models reported previously. Characterization of the static and dynamical properties of the phase reveals the common features shared with previous metastable phases of T a2O5 . In particular, we show that the d spacing of ˜3.8 Å found in the x-ray diffraction patterns of many previous experimental works is actually the radius of the second Ta-Ta coordination shell as defined by radial distribution functions.

Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer

NASA Astrophysics Data System (ADS)

Schmidt, Matthew; Roy, Pierre-Nicholas

2018-03-01

We extend the Langevin equation Path Integral Ground State (LePIGS), a ground state quantum molecular dynamics method, to simulate flexible molecular systems and calculate both energetic and structural properties. We test the approach with the H2O and D2O monomers and dimers. We systematically optimize all simulation parameters and use a unity trial wavefunction. We report ground state energies, dissociation energies, and structural properties using three different water models, two of which are empirically based, q-TIP4P/F and q-SPC/Fw, and one which is ab initio, MB-pol. We demonstrate that our energies calculated from LePIGS can be merged seamlessly with low temperature path integral molecular dynamics calculations and note the similarities between the two methods. We also benchmark our energies against previous diffusion Monte Carlo calculations using the same potentials and compare to experimental results. We further demonstrate that accurate vibrational energies of the H2O and D2O monomer can be calculated from imaginary time correlation functions generated from the LePIGS simulations using solely the unity trial wavefunction.

Computational study of Ca, Sr and Ba under pressure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2006-05-01

A first-principles procedure for the calculation of equilibrium properties of crystals under hydrostatic pressure is applied to Ca, Sr and Ba. The procedure is based on minimizing the Gibbs free energy G (at zero temperature) with respect to the structure at a given pressure p, and hence does not require the equation of state to fix the pressure. The calculated lattice constants of Ca, Sr and Ba are shown to be generally closer to measured values than previous calculations using other procedures. In particular for Ba, where careful and extensive pressure data are available, the calculated lattice parameters fit measurements to about 1% in three different phases, both cubic and hexagonal. Rigid-lattice transition pressures between phases which come directly from the crossing of G(p) curves are not close to measured transition pressures. One reason is the need to include zero-point energy (ZPE) of vibration in G. The ZPE of cubic phases is calculated with a generalized Debye approximation and applied to Ca and Sr, where it produces significant shifts in transition pressures. An extensive tabulation is given of structural parameters and elastic constants from the literature, including both theoretical and experimental results.

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms.

PubMed

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-08-14

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms.

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms

PubMed Central

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-01-01

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms. PMID:26287203

Dissociation between exact and approximate addition in developmental dyslexia.

PubMed

Yang, Xiujie; Meng, Xiangzhi

2016-09-01

Previous research has suggested that number sense and language are involved in number representation and calculation, in which number sense supports approximate arithmetic, and language permits exact enumeration and calculation. Meanwhile, individuals with dyslexia have a core deficit in phonological processing. Based on these findings, we thus hypothesized that children with dyslexia may exhibit exact calculation impairment while doing mental arithmetic. The reaction time and accuracy while doing exact and approximate addition with symbolic Arabic digits and non-symbolic visual arrays of dots were compared between typically developing children and children with dyslexia. Reaction time analyses did not reveal any differences across two groups of children, the accuracies, interestingly, revealed a distinction of approximation and exact addition across two groups of children. Specifically, two groups of children had no differences in approximation. Children with dyslexia, however, had significantly lower accuracy in exact addition in both symbolic and non-symbolic tasks than that of typically developing children. Moreover, linguistic performances were selectively associated with exact calculation across individuals. These results suggested that children with dyslexia have a mental arithmetic deficit specifically in the realm of exact calculation, while their approximation ability is relatively intact. Copyright © 2016 Elsevier Ltd. All rights reserved.

First principle study on generalized-stacking-fault energy surfaces of B2-AlRE intermetallic compounds

NASA Astrophysics Data System (ADS)

Li, Shaorong; Wang, Shaofeng; Wang, Rui

2011-12-01

First-principles calculations are used to predict the generalized-stacking-fault energy (GSFE) surfaces of AlRE intermetallics. The calculations employ the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA) using the density functional theory (DFT). GSFE curves along <1 1 1> {1 1 0} direction, <1 1 0> {1 1 0} direction and <1 0 0> {1 1 0} direction have been calculated. The fitted GSFE surfaces have been obtained from the Fourier series based on the translational symmetry. In order to illuminate the reasonable of our computational accuracy, we have compared our theoretical results of B2 intermetallics YCu with the previous calculated results. The unstable-stacking-fault energy (γus) on the {1 1 0} plane has the laws of AlPr, <1 1 0> and <1 1 1> directions. For the antiphase boundary (APB) energy, that of AlSc is the lowest in the calculated AlRE intermetallics. So the superdislocation with the Burgers vector along <1 1 1> direction of AlSc will easily split into two superpartials.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures

PubMed Central

Sloma, Michael F.; Mathews, David H.

2016-01-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. PMID:27852924

Use of erroneous wolf generation time in assessments of domestic dog and human evolution

USGS Publications Warehouse

Mech, L. David; Barber-Meyer, Shannon

2017-01-01

Scientific interest in dog domestication and parallel evolution of dogs and humans (Wang et al. 2013) has increased recently (Freedman et al. 2014, Larson and Bradley 2014, Franz et al. 2016,), and various important conclusions have been drawn based on how long ago the calculations show dogs were domesticated from ancestral wolves (Canis lupus). Calculation of this duration is based on “the most commonly assumed mutation rate of 1 x 10-8 per generation and a 3-year gray wolf generation time . . .” (Skoglund et al. 2015:3). It is unclear on what information the assumed generation time is based, but Ersmark et al. (2016) seemed to have based their assumption on a single wolf (Mech and Seal 1987). The importance of assuring that such assumptions are valid is obvious. Recently, two independent studies employing three large data sets and three methods from two widely separated areas have found that wolf generation time is 4.2-4.7 years. The first study, based on 200 wolves in Yellowstone National Park used age-specific birth and death rates to calculate a generation time of 4.16 years (vonHoldt et al. 2008). The second, using estimated first-breeding times of 86 female wolves in northeastern Minnesota found a generation time of 4.3 years and using uterine examination of 159 female wolves from throughout Minnesota yielded a generation time of 4.7 years (Mech et al. 2016). We suggest that previous studies using a 3-year generation time recalculate their figures and adjust their conclusions based on these generation times and publish revised results.

Conformation-sensitive infrared bands of uridine-5'-monophosphate

NASA Astrophysics Data System (ADS)

Carmona, P.; Molina, M.; Escobar, R.

1991-03-01

Infrared spectra are presented for six compounds containing ribose residues with various conformations. The assignments are based chiefly on comparison of the vibrational data observed for these compounds with those for uracil and D-ribose-5-phosphate and on a previous normal coordinate calculation. A spectral feature in the 1300-1260 cm -1 region seems to be sensitive to the ribofuranose conformation, and the usefulness of these structure-spectrum correlations in the conformation studies of polynucleotides is also discussed.

Transient interaction model of electromagnetic field generated by lightning current pulses and human body

NASA Astrophysics Data System (ADS)

Iváncsy, T.; Kiss, I.; Szücs, L.; Tamus, Z. Á.

2015-10-01

The lightning current generates time-varying magnetic field near the down- conductor and the down-conductors are mounted on the wall of the buildings where residential places might be situated. It is well known that the rapidly changing magnetic fields can generate dangerous eddy currents in the human body.The higher duration and gradient of the magnetic field can cause potentially life threatening cardiac stimulation. The coupling mechanism between the electromagnetic field and the human body is based on a well-known physical phenomena (e.g. Faradays law of induction). However, the calculation of the induced current is very complicated because the shape of the organs is complex and the determination of the material properties of living tissues is difficult, as well. Our previous study revealed that the cardiac stimulation is independent of the rising time of the lightning current and only the peak of the current counts. In this study, the authors introduce an improved model of the interaction of electromagnetic fields of lighting current near down-conductor and human body. Our previous models are based on the quasi stationer field calculations, the new improved model is a transient model. This is because the magnetic field around the down-conductor and in the human body can be determined more precisely, therefore the dangerous currents in the body can be estimated.

Improvement of surface flux calculation: A study based on measurements over alpine meadow in the eastern Tibet Plateau in summer

NASA Astrophysics Data System (ADS)

Li, Sen; Zhong, Zhong

2014-02-01

An improved flux-gradient relationship between momentum φm(ζ) and sensible heat φh(ζ) is obtained by the use of the observational data over an alpine meadow in the eastern Tibet Plateau, in Maqu of China during the period June to August, 2010. The empirical coefficients of Businger—Dyer type function for the cases of unstable and stable stratification are modified. Non-dimensional vertical gradients of wind and potential temperature are calculated by three fitting functions; that is, the log—linear, log—square, and log—cubic functions, respectively. It is found that the von Karman constant approaches 0.4025 and the Prandtl number is about 1.10 based on the measurements in near-neutral conditions, which are within reasonable range proposed in previous studies. The revised flux-gradient profile functions of -1/5 power law for momentum and -1/3 power law for sensible heat are best fitted in unstable stratification conditions. Meanwhile, 2/5 power law, instead of linear functions, is more appropriate in stable stratification cases for momentum and sensible heat. Compared with results from previous studies in which traditional functions are used, the momentum and sensible heat fluxes estimated by the revised profile functions in the current study are much closer to the observations for the unstable and stable stratification conditions.

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Cochlear anatomy using micro computed tomography (μCT) imaging

NASA Astrophysics Data System (ADS)

Kim, Namkeun; Yoon, Yongjin; Steele, Charles; Puria, Sunil

2008-02-01

A novel micro computed tomography (μCT) image processing method was implemented to measure anatomical features of the gerbil and chinchilla cochleas, taking into account the bent modailosis axis. Measurements were made of the scala vestibule (SV) area, the scala tympani (SV) area, and the basilar membrane (BM) width using prepared cadaveric temporal bones. 3-D cochlear structures were obtained from the scanned images using a process described in this study. It was necessary to consider the sharp curvature of mododailosis axis near the basal region. The SV and ST areas were calculated from the μCT reconstructions and compared with existing data obtained by Magnetic Resonance Microscopy (MRM), showing both qualitative and quantitative agreement. In addition to this, the width of the BM, which is the distance between the primary and secondary osseous spiral laminae, is calculated for the two animals and compared with previous data from the MRM method. For the gerbil cochlea, which does not have much cartilage in the osseous spiral lamina, the μCT-based BM width measurements show good agreement with previous data. The chinchilla BM, which contains more cartilage in the osseous spiral lamina than the gerbil, shows a large difference in the BM widths between the μCT and MRM methods. The SV area, ST area, and BM width measurements from this study can be used in building an anatomically based mathematical cochlear model.

Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

DOE PAGES

Hmiel, A.; Winey, J. M.; Gupta, Y. M.; ...

2016-05-23

Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elasticmore » constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Lastly, our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.« less

Dose conversion factors for radon: recent developments.

PubMed

Marsh, James W; Harrison, John D; Laurier, Dominique; Blanchardon, Eric; Paquet, François; Tirmarche, Margot

2010-10-01

Epidemiological studies of the occupational exposure of miners and domestic exposures of the public have provided strong and complementary evidence of the risks of lung cancer following inhalation of radon progeny. Recent miner epidemiological studies, which include low levels of exposure, long duration of follow-up, and good quality of individual exposure data, suggest higher risks of lung cancer per unit exposure than assumed previously by the International Commission on Radiological Protection (ICRP). Although risks can be managed by controlling exposures, dose estimates are required for the control of occupational exposures and are also useful for comparing sources of public exposure. Currently, ICRP calculates doses from radon and its progeny using dose conversion factors from exposure (WLM) to dose (mSv) based on miner epidemiological studies, referred to as the epidemiological approach. Revision of these dose conversion factors using risk estimates based on the most recent epidemiological data gives values that are in good agreement with the results of calculations using ICRP biokinetic and dosimetric models, the dosimetric approach. ICRP now proposes to treat radon progeny in the same way as other radionuclides and to publish dose coefficients calculated using models, for use within the ICRP system of protection.

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

Herraiz, Joaquin Lopez

Experimental coincidence cross section and transverse-longitudinal asymmetry ATL have been obtained for the quasielastic (e,e'p) reaction in 16O, 12C, and {sup 208}Pb in constant q-ω kinematics in the missing momentum range -350 < p miss < 350 MeV/c. In these experiments, performed in experimental Hall A of the Thomas Jefferson National Accelerator Facility (JLAB), the beam energy and the momentum and angle of the scattered electrons were kept fixed, while the angle between the proton momentum and the momentum transfer q was varied in order to map out the missing momentum distribution. The experimental cross section and A TL asymmetrymore » have been compared with Monte Carlo simulations based on Distorted Wave Impulse Approximation (DWIA) calculations with both relativistic and non-relativistic spinor structure. The spectroscopic factors obtained for both models are in agreement with previous experimental values, while A TL measurements favor the relativistic DWIA calculation. This thesis describes the details of the experimental setup, the calibration of the spectrometers, the techniques used in the data analysis to derive the final cross sections and the A TL, the ingredients of the theoretical calculations employed and the comparison of the results with the simulations based on these theoretical models.« less

The New Performance Calculation Method of Fouled Axial Flow Compressor

PubMed Central

Xu, Hong

2014-01-01

Fouling is the most important performance degradation factor, so it is necessary to accurately predict the effect of fouling on engine performance. In the previous research, it is very difficult to accurately model the fouled axial flow compressor. This paper develops a new performance calculation method of fouled multistage axial flow compressor based on experiment result and operating data. For multistage compressor, the whole compressor is decomposed into two sections. The first section includes the first 50% stages which reflect the fouling level, and the second section includes the last 50% stages which are viewed as the clean stage because of less deposits. In this model, the performance of the first section is obtained by combining scaling law method and linear progression model with traditional stage stacking method; simultaneously ambient conditions and engine configurations are considered. On the other hand, the performance of the second section is calculated by averaged infinitesimal stage method which is based on Reynolds' law of similarity. Finally, the model is successfully applied to predict the 8-stage axial flow compressor and 16-stage LM2500-30 compressor. The change of thermodynamic parameters such as pressure ratio, efficiency with the operating time, and stage number is analyzed in detail. PMID:25197717

Revisiting elastic anisotropy of biotite gneiss from the Outokumpu scientific drill hole based on new texture measurements and texture-based velocity calculations

NASA Astrophysics Data System (ADS)

Wenk, H.-R.; Vasin, R. N.; Kern, H.; Matthies, S.; Vogel, S. C.; Ivankina, T. I.

2012-10-01

A sample of biotite gneiss from the Outokumpu deep drilling project in Finland was investigated by Kern et al. (2008) for crystal preferred orientation and elastic anisotropy. Considerable differences between measured acoustic velocities and velocities calculated on the basis of texture patterns were observed. Measured P-wave anisotropy was 15.1% versus a Voigt average yielding 7.9%. Here we investigate the same sample with different methods and using different averaging techniques. Analyzing time-of-flight neutron diffraction data from Dubna-SKAT and LANSCE-HIPPO diffractometers with the Rietveld technique, much stronger preferred orientation for biotite is determined, compared to conventional pole-figure analysis reported previously. The comparison reveals important differences: HIPPO has much better counting statistics but pole figure coverage is poor. SKAT has better angular resolution. Using the new preferred orientation data and applying a self-consistent averaging method that takes grain shapes into account, close agreement of calculated and measured P-wave velocities is observed (12.6%). This is further improved by adding 0.1 vol.% flat micropores parallel to the biotite platelets in the simulation (14.9%).

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

NASA Astrophysics Data System (ADS)

Riplinger, Christoph; Pinski, Peter; Becker, Ute; Valeev, Edward F.; Neese, Frank

2016-01-01

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate previous implementation.

Probabilistic atlas-based segmentation of combined T1-weighted and DUTE MRI for calculation of head attenuation maps in integrated PET/MRI scanners.

PubMed

Poynton, Clare B; Chen, Kevin T; Chonde, Daniel B; Izquierdo-Garcia, David; Gollub, Randy L; Gerstner, Elizabeth R; Batchelor, Tracy T; Catana, Ciprian

2014-01-01

We present a new MRI-based attenuation correction (AC) approach for integrated PET/MRI systems that combines both segmentation- and atlas-based methods by incorporating dual-echo ultra-short echo-time (DUTE) and T1-weighted (T1w) MRI data and a probabilistic atlas. Segmented atlases were constructed from CT training data using a leave-one-out framework and combined with T1w, DUTE, and CT data to train a classifier that computes the probability of air/soft tissue/bone at each voxel. This classifier was applied to segment the MRI of the subject of interest and attenuation maps (μ-maps) were generated by assigning specific linear attenuation coefficients (LACs) to each tissue class. The μ-maps generated with this "Atlas-T1w-DUTE" approach were compared to those obtained from DUTE data using a previously proposed method. For validation of the segmentation results, segmented CT μ-maps were considered to the "silver standard"; the segmentation accuracy was assessed qualitatively and quantitatively through calculation of the Dice similarity coefficient (DSC). Relative change (RC) maps between the CT and MRI-based attenuation corrected PET volumes were also calculated for a global voxel-wise assessment of the reconstruction results. The μ-maps obtained using the Atlas-T1w-DUTE classifier agreed well with those derived from CT; the mean DSCs for the Atlas-T1w-DUTE-based μ-maps across all subjects were higher than those for DUTE-based μ-maps; the atlas-based μ-maps also showed a lower percentage of misclassified voxels across all subjects. RC maps from the atlas-based technique also demonstrated improvement in the PET data compared to the DUTE method, both globally as well as regionally.

Fetal and maternal dose assessment for diagnostic scans during pregnancy

NASA Astrophysics Data System (ADS)

Rafat Motavalli, Laleh; Miri Hakimabad, Hashem; Hoseinian Azghadi, Elie

2016-05-01

Despite the concerns about prenatal exposure to ionizing radiation, the number of nuclear medicine examinations performed for pregnant women increased in the past decade. This study attempts to better quantify radiation doses due to diagnostic nuclear medicine procedures during pregnancy with the help of our recently developed 3, 6, and 9 month pregnant hybrid phantoms. The reference pregnant models represent the adult female international commission on radiological protection (ICRP) reference phantom as a base template with a fetus in her gravid uterus. Six diagnostic scintigraphy scans using different radiopharmaceuticals were selected as typical diagnostic nuclear medicine procedures. Furthermore, the biokinetic data of radioiodine was updated in this study. A compartment representing iodide in fetal thyroid was addressed explicitly in the biokinetic model. Calculations were performed using the Monte Carlo transport method. Tabulated dose coefficients for both maternal and fetal organs are provided. The comparison was made with the previously published fetal doses calculated for stylized pregnant female phantoms. In general, the fetal dose in previous studies suffers from an underestimation of up to 100% compared to fetal dose at organ level in this study. A maximum of difference in dose was observed for the fetal thyroid compared to the previous studies, in which the traditional models did not contain the fetal thyroid. Cumulated activities of major source organs are primarily responsible for the discrepancies in the organ doses. The differences in fetal dose depend on several other factors including chord length distribution between fetal organs and maternal major source organs, and anatomical differences according to gestation periods. Finally, considering the results of this study, which was based on the realistic pregnant female phantoms, a more informed evaluation of the risks and benefits of the different procedures could be made.

Physician Assessment of Pretest Probability of Malignancy and Adherence With Guidelines for Pulmonary Nodule Evaluation.

PubMed

Tanner, Nichole T; Porter, Alexander; Gould, Michael K; Li, Xiao-Jun; Vachani, Anil; Silvestri, Gerard A

2017-08-01

The annual incidence of pulmonary nodules is estimated at 1.57 million. Guidelines recommend using an initial assessment of nodule probability of malignancy (pCA). A previous study found that despite this recommendation, physicians did not follow guidelines. Physician assessments (N = 337) and two previously validated risk model assessments of pretest probability of cancer were evaluated for performance in 337 patients with pulmonary nodules based on final diagnosis and compared. Physician-assessed pCA was categorized into low, intermediate, and high risk, and the next test ordered was evaluated. The prevalence of malignancy was 47% (n = 158) at 1 year. Physician-assessed pCA performed better than nodule prediction calculators (area under the curve, 0.85 vs 0.75; P < .001 and .78; P = .0001). Physicians did not follow indicated guidelines when selecting the next test in 61% of cases (n = 205). Despite recommendations for serial CT imaging in those with low pCA, 52% (n = 13) were managed more aggressively with PET imaging or biopsy; 12% (n = 3) underwent biopsy procedures for benign disease. Alternatively, in the high-risk category, the majority (n = 103 [75%]) were managed more conservatively. Stratified by diagnosis, 92% (n = 22) with benign disease underwent more conservative management with CT imaging (20%), PET scanning (15%), or biopsy (8%), although three had surgery (8%). Physician assessment as a means for predicting malignancy in pulmonary nodules is more accurate than previously validated nodule prediction calculators. Despite the accuracy of clinical intuition, physicians did not follow guideline-based recommendations when selecting the next diagnostic test. To provide optimal patient care, focus in the areas of guideline refinement, implementation, and dissemination is needed. Published by Elsevier Inc.

Fractionation of Saprolegnia diclina (Oomycetes) satelite DNAs by AgNO3/Cs2SO4 density gradient centrifugation.

PubMed

Neish, G A; Green, B R

1977-12-14

Saprolegnia diclina DNA has been fractionated using preparative AgNO3/Cs2SO4 and CsCl density gradients. In addition to the previously identified major satellite DNA, there are two minor DNA components banding at 1.682 and 1.701 g - cm(-3) in CsCl. Purified major satellite DNA bands at 1.707 g - cm(-3) giving a base composition of 48% G + C in good agreement with 47% G + C calculated from its Tm value. The nuclear DNA base composition is 58% G + C by both methods. The base composition of the major satellite DNA suggests that it may represent ribosomal DNA cistrons.

Intelligent design of permanent magnet synchronous motor based on CBR

NASA Astrophysics Data System (ADS)

Li, Cong; Fan, Beibei

2018-05-01

Aiming at many problems in the design process of Permanent magnet synchronous motor (PMSM), such as the complexity of design process, the over reliance on designers' experience and the lack of accumulation and inheritance of design knowledge, a design method of PMSM Based on CBR is proposed in order to solve those problems. In this paper, case-based reasoning (CBR) methods of cases similarity calculation is proposed for reasoning suitable initial scheme. This method could help designers, by referencing previous design cases, to make a conceptual PMSM solution quickly. The case retain process gives the system self-enrich function which will improve the design ability of the system with the continuous use of the system.

First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system.

PubMed

Liu, Xuan L; Gheno, Thomas; Lindahl, Bonnie B; Lindwall, Greta; Gleeson, Brian; Liu, Zi-Kui

2015-01-01

The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

NASA Astrophysics Data System (ADS)

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-12-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

PubMed

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

2016-05-01

In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

Comparison of three methods of calculating strain in the mouse ulna in exogenous loading studies.

PubMed

Norman, Stephanie C; Wagner, David W; Beaupre, Gary S; Castillo, Alesha B

2015-01-02

Axial compression of mouse limbs is commonly used to induce bone formation in a controlled, non-invasive manner. Determination of peak strains caused by loading is central to interpreting results. Load-strain calibration is typically performed using uniaxial strain gauges attached to the diaphyseal, periosteal surface of a small number of sacrificed animals. Strain is measured as the limb is loaded to a range of physiological loads known to be anabolic to bone. The load-strain relationship determined by this subgroup is then extrapolated to a larger group of experimental mice. This method of strain calculation requires the challenging process of strain gauging very small bones which is subject to variability in placement of the strain gauge. We previously developed a method to estimate animal-specific periosteal strain during axial ulnar loading using an image-based computational approach that does not require strain gauges. The purpose of this study was to compare the relationship between load-induced bone formation rates and periosteal strain at ulnar midshaft using three different methods to estimate strain: (A) Nominal strain values based solely on load-strain calibration; (B) Strains calculated from load-strain calibration, but scaled for differences in mid-shaft cross-sectional geometry among animals; and (C) An alternative image-based computational method for calculating strains based on beam theory and animal-specific bone geometry. Our results show that the alternative method (C) provides comparable correlation between strain and bone formation rates in the mouse ulna relative to the strain gauge-dependent methods (A and B), while avoiding the need to use strain gauges. Published by Elsevier Ltd.

A biophysical study of clathrin utilizing light scattering, neutron scattering and structure based computer modeling

NASA Astrophysics Data System (ADS)

Ferguson, Matthew Lee

A principal component in the protein coats of certain post-golgi and endocytic vesicles is clathrin, which appears as a three-legged heteropolymer (known as a triskelion) that assembles into polyhedral baskets principally made up of pentagonal and hexagonal faces. In vitro, this assembly depends on the pH, with baskets forming more readily at low pH and less readily at high pH. We have developed procedures, based on static and dynamic light scattering, to determine the radius of gyration, Rg, and hydrodynamic radius, RH, of isolated triskelia under conditions where basket assembly occurs. Calculations based on rigid molecular bead models of a triskelion show that the measured values can be accounted for by bending of the legs and a puckering at the vertex. We also show that the values of Rg and R H measured for clathrin triskelia in solution are qualitatively consistent with the conformation of an individual triskelion that is part of a "D6 barrel" basket assembly measured by cryo-EM tomography. We extended this study by performing small angle neutron scattering (SANS) experiments on isolated triskelia in solution under conditions where baskets do not assemble. SANS experiments were consistent with previous static light scattering experiments but showed a shoulder in the scattering function at intermediate q-values just beyond the central diffraction peak (the Guinier regime). Theoretical calculations based on rigid bead models of a triskelion showed well-defined features in this region different from the experiment. A flexible bead-spring model of a triskelion and Brownian dynamics simulations were used to generate a time averaged scattering function. This model adequately described the experimental data for flexibilities close to previous estimates from the analysis of electron micrographs.

Segmentation method of eye region based on fuzzy logic system for classifying open and closed eyes

NASA Astrophysics Data System (ADS)

Kim, Ki Wan; Lee, Won Oh; Kim, Yeong Gon; Hong, Hyung Gil; Lee, Eui Chul; Park, Kang Ryoung

2015-03-01

The classification of eye openness and closure has been researched in various fields, e.g., driver drowsiness detection, physiological status analysis, and eye fatigue measurement. For a classification with high accuracy, accurate segmentation of the eye region is required. Most previous research used the segmentation method by image binarization on the basis that the eyeball is darker than skin, but the performance of this approach is frequently affected by thick eyelashes or shadows around the eye. Thus, we propose a fuzzy-based method for classifying eye openness and closure. First, the proposed method uses I and K color information from the HSI and CMYK color spaces, respectively, for eye segmentation. Second, the eye region is binarized using the fuzzy logic system based on I and K inputs, which is less affected by eyelashes and shadows around the eye. The combined image of I and K pixels is obtained through the fuzzy logic system. Third, in order to reflect the effect by all the inference values on calculating the output score of the fuzzy system, we use the revised weighted average method, where all the rectangular regions by all the inference values are considered for calculating the output score. Fourth, the classification of eye openness or closure is successfully made by the proposed fuzzy-based method with eye images of low resolution which are captured in the environment of people watching TV at a distance. By using the fuzzy logic system, our method does not require the additional procedure of training irrespective of the chosen database. Experimental results with two databases of eye images show that our method is superior to previous approaches.

Molecular Simulation-Based Structural Prediction of Protein Complexes in Mass Spectrometry: The Human Insulin Dimer

PubMed Central

Li, Jinyu; Rossetti, Giulia; Dreyer, Jens; Raugei, Simone; Ippoliti, Emiliano; Lüscher, Bernhard; Carloni, Paolo

2014-01-01

Protein electrospray ionization (ESI) mass spectrometry (MS)-based techniques are widely used to provide insight into structural proteomics under the assumption that non-covalent protein complexes being transferred into the gas phase preserve basically the same intermolecular interactions as in solution. Here we investigate the applicability of this assumption by extending our previous structural prediction protocol for single proteins in ESI-MS to protein complexes. We apply our protocol to the human insulin dimer (hIns2) as a test case. Our calculations reproduce the main charge and the collision cross section (CCS) measured in ESI-MS experiments. Molecular dynamics simulations for 0.075 ms show that the complex maximizes intermolecular non-bonded interactions relative to the structure in water, without affecting the cross section. The overall gas-phase structure of hIns2 does exhibit differences with the one in aqueous solution, not inferable from a comparison with calculated CCS. Hence, care should be exerted when interpreting ESI-MS proteomics data based solely on NMR and/or X-ray structural information. PMID:25210764

The role of facilitated diffusion in oxygen transport by cell-free hemoglobins: implications for the design of hemoglobin-based oxygen carriers.

PubMed

McCarthy, M R; Vandegriff, K D; Winslow, R M

2001-08-30

We compared rates of oxygen transport in an in vitro capillary system using red blood cells (RBCs) and cell-free hemoglobins. The axial PO(2) drop down the capillary was calculated using finite-element analysis. RBCs, unmodified hemoglobin (HbA(0)), cross-linked hemoglobin (alpha alpha-Hb) and hemoglobin conjugated to polyethylene-glycol (PEG-Hb) were evaluated. According to their fractional saturation curves, PEG-Hb showed the least desaturation down the capillary, which most closely matched the RBCs; HbA(0) and alpha alpha-Hb showed much greater desaturation. A lumped diffusion parameter, K*, was calculated based on the Fick diffusion equation with a term for facilitated diffusion. The overall rates of oxygen transfer are consistent with hemoglobin diffusion rates according to the Stokes-Einstein Law and with previously measured blood pressure responses in rats. This study provides a conceptual framework for the design of a 'blood substitute' based on mimicking O(2) transport by RBCs to prevent autoregulatory changes in blood flow and pressure.

Design of mathematical models assessment of working achievements based on spencer competency in PT. Z

NASA Astrophysics Data System (ADS)

Siregar, K.; Siregar, S. F.

2018-02-01

This research is design employee performance assessment by considering work result of employee based on competency. Relevant competencies are identified according to Spencer’s competence of employees that subsequently processed by Analytical Hierarchy Process (AHP) method. The results of weighting AHP indicate the highest priority order of criteria, there are; concern of customer satisfaction (0.1325), group work (0.1324) and technical expertise (0.0826). The weight of the criteria is used to design the Work Performance Value (WPV) to be used as the basis for calculating the incentive index. The higher incentive index of an employee, the greater amount of incentives was earned. The calculation of incentives is made to four employees of chopsticks production. From employee incentives A, B, C and D, employee D has the highest incentive index and increment of IDR 2,700,675 compared to previous incentive system. The incentive division system based on the Work Performance Values (WPV) of this proposal reflects a real incentive so that the incapacity of incentive can be reduced.

Processing methods for photoacoustic Doppler flowmetry with a clinical ultrasound scanner

NASA Astrophysics Data System (ADS)

Bücking, Thore M.; van den Berg, Pim J.; Balabani, Stavroula; Steenbergen, Wiendelt; Beard, Paul C.; Brunker, Joanna

2018-02-01

Photoacoustic flowmetry (PAF) based on time-domain cross correlation of photoacoustic signals is a promising technique for deep tissue measurement of blood flow velocity. Signal processing has previously been developed for single element transducers. Here, the processing methods for acoustic resolution PAF using a clinical ultrasound transducer array are developed and validated using a 64-element transducer array with a -6 dB detection band of 11 to 17 MHz. Measurements were performed on a flow phantom consisting of a tube (580 μm inner diameter) perfused with human blood flowing at physiological speeds ranging from 3 to 25 mm / s. The processing pipeline comprised: image reconstruction, filtering, displacement detection, and masking. High-pass filtering and background subtraction were found to be key preprocessing steps to enable accurate flow velocity estimates, which were calculated using a cross-correlation based method. In addition, the regions of interest in the calculated velocity maps were defined using a masking approach based on the amplitude of the cross-correlation functions. These developments enabled blood flow measurements using a transducer array, bringing PAF one step closer to clinical applicability.

Teaching Resistance through an interactive gaming lab

NASA Astrophysics Data System (ADS)

O'Brien, James G.; Sirokman, Greg; Rueckert, Franz; Cascio, Derek

2015-04-01

The use of gaming as an educational tool has proven to be an effective paradigm in modern pedagogy. Following the success of their previous work ``Sector Vector,'' the authors present a new interactive game-based laboratory to highlight the basic manipulation and calculation of resistors in circuits. ``Resistance is Futile'' delivers the lesson of basic resistor combinations in a game based exercise where teams build a continually evolving circuit. As the game progresses, students must develop long and short term plans to modify an ever-changing circuit and meet primary and secondary objectives. Each turn requires quick calculations of resistor combinations and the assessment of future options. Students are also exposed to the creation of a modular circuit, which may not conform to standard textbook examples. To determine a winner, the students work together to analyze and evaluate a potentially complex final circuit diagram. The dynamic atmosphere and competitive nature established by the gaming environment have been shown to increase student engagement and concept retention. In this presentation, we will discuss both the structure of the lab-based game and the pedagogical implications this implementation versus the traditional resistor combination laboratory exercise.

Colonic stem cell data are consistent with the immortal model of stem cell division under non-random strand segregation.

PubMed

Walters, K

2009-06-01

Colonic stem cells are thought to reside towards the base of crypts of the colon, but their numbers and proliferation mechanisms are not well characterized. A defining property of stem cells is that they are able to divide asymmetrically, but it is not known whether they always divide asymmetrically (immortal model) or whether there are occasional symmetrical divisions (stochastic model). By measuring diversity of methylation patterns in colon crypt samples, a recent study found evidence in favour of the stochastic model, assuming random segregation of stem cell DNA strands during cell division. Here, the effect of preferential segregation of the template strand is considered to be consistent with the 'immortal strand hypothesis', and explore the effect on conclusions of previously published results. For a sample of crypts, it is shown how, under the immortal model, to calculate mean and variance of the number of unique methylation patterns allowing for non-random strand segregation and compare them with those observed. The calculated mean and variance are consistent with an immortal model that incorporates non-random strand segregation for a range of stem cell numbers and levels of preferential strand segregation. Allowing for preferential strand segregation considerably alters previously published conclusions relating to stem cell numbers and turnover mechanisms. Evidence in favour of the stochastic model may not be as strong as previously thought.

Reconnaissance investigation of the alluvial gold deposits in the North Takhar Area of Interest, Takhar Province, Afghanistan

USGS Publications Warehouse

Chirico, Peter G.; Malpeli, Katherine C.; Moran, Thomas W.

2013-01-01

This study is a reconnaissance assessment of the alluvial gold deposits of the North Takhar Area of Interest (AOI) in Takhar Province, Afghanistan. Soviet and Afghan geologists collected data and calculated the gold deposit reserves in Takhar Province in the 1970s, prior to the development of satellite-based remote-sensing platforms and new methods of geomorphic mapping. The purpose of this study was to integrate new mapping techniques with previously collected borehole sampling and concentration sampling data and geomorphologic interpretations to reassess the alluvial gold placer deposits in the North Takhar AOI. Through a combination of historical borehole and cross-section data and digital terrain modeling, the Samti, Nooraba-Khasar-Anjir, and Kocha River placer deposits were reassessed. Resource estimates were calculated to be 20,927 kilograms (kg) for Samti, 7,626 kg for Nooraba-Khasar-Anjir, 160 kg for the mouth of the Kocha, 1,047 kg for the lower Kocha, 113 kg for the middle Kocha, and 168 kg for the upper Kocha. Previous resource estimates conducted by the Soviets for the Samti and Nooraba-Khasar-Anjir deposits estimated 30,062 kg and 802 kg of gold, respectively. This difference between the new estimates and previous estimates results from the higher resolution geomorphic model and the interpretation of areas outside of the initial work zone studied by Soviet and Afghan geologists.

Morphology vs morphokinetics: a retrospective comparison of inter-observer and intra-observer agreement between embryologists on blastocysts with known implantation outcome.

PubMed

Adolfsson, Emma; Andershed, Anna Nowosad

2018-06-18

Our primary aim was to compare the morphology and morphokinetics on inter- and intra-observer agreement for blastocyst with known implantation outcome. Our secondary aim was to validate the morphokinetic parameters' ability to predict pregnancy using a previous published selection algorithm, and to compare this to standard morphology assessments. Two embryologists made independent blinded annotations on two occasions using time-lapse images and morphology evaluations using the Gardner Schoolcraft criteria of 99 blastocysts with known implantation outcome. Inter- and intra-observer agreement was calculated and compared using the two methods. The embryos were grouped based on their morphological score, and on their morphokinetic class using a previous published selection algorithm. The implantation rates for each group was calculated and compared. There was moderate agreement for morphology, with agreement on the same embryo score in 55 of 99 cases. The highest agreement rate was found for expansion grade, followed by trophectoderm and inner cell mass. Correlation with pregnancy was inconclusive. For morphokinetics, almost perfect agreement was found for early and late embryo development events, and strong agreement for day-2 and day-3 events. When applying the selection algorithm, the embryo distributions were uneven, and correlation to pregnancy was inconclusive. Time-lapse annotation is consistent and accurate, but our external validation of a previously published selection algorithm was unsuccessful.

Calculating Higher-Order Moments of Phylogenetic Stochastic Mapping Summaries in Linear Time.

PubMed

Dhar, Amrit; Minin, Vladimir N

2017-05-01

Stochastic mapping is a simulation-based method for probabilistically mapping substitution histories onto phylogenies according to continuous-time Markov models of evolution. This technique can be used to infer properties of the evolutionary process on the phylogeny and, unlike parsimony-based mapping, conditions on the observed data to randomly draw substitution mappings that do not necessarily require the minimum number of events on a tree. Most stochastic mapping applications simulate substitution mappings only to estimate the mean and/or variance of two commonly used mapping summaries: the number of particular types of substitutions (labeled substitution counts) and the time spent in a particular group of states (labeled dwelling times) on the tree. Fast, simulation-free algorithms for calculating the mean of stochastic mapping summaries exist. Importantly, these algorithms scale linearly in the number of tips/leaves of the phylogenetic tree. However, to our knowledge, no such algorithm exists for calculating higher-order moments of stochastic mapping summaries. We present one such simulation-free dynamic programming algorithm that calculates prior and posterior mapping variances and scales linearly in the number of phylogeny tips. Our procedure suggests a general framework that can be used to efficiently compute higher-order moments of stochastic mapping summaries without simulations. We demonstrate the usefulness of our algorithm by extending previously developed statistical tests for rate variation across sites and for detecting evolutionarily conserved regions in genomic sequences.

Robust motion tracking based on adaptive speckle decorrelation analysis of OCT signal.

PubMed

Wang, Yuewen; Wang, Yahui; Akansu, Ali; Belfield, Kevin D; Hubbi, Basil; Liu, Xuan

2015-11-01

Speckle decorrelation analysis of optical coherence tomography (OCT) signal has been used in motion tracking. In our previous study, we demonstrated that cross-correlation coefficient (XCC) between Ascans had an explicit functional dependency on the magnitude of lateral displacement (δx). In this study, we evaluated the sensitivity of speckle motion tracking using the derivative of function XCC(δx) on variable δx. We demonstrated the magnitude of the derivative can be maximized. In other words, the sensitivity of OCT speckle tracking can be optimized by using signals with appropriate amount of decorrelation for XCC calculation. Based on this finding, we developed an adaptive speckle decorrelation analysis strategy to achieve motion tracking with optimized sensitivity. Briefly, we used subsequently acquired Ascans and Ascans obtained with larger time intervals to obtain multiple values of XCC and chose the XCC value that maximized motion tracking sensitivity for displacement calculation. Instantaneous motion speed can be calculated by dividing the obtained displacement with time interval between Ascans involved in XCC calculation. We implemented the above-described algorithm in real-time using graphic processing unit (GPU) and demonstrated its effectiveness in reconstructing distortion-free OCT images using data obtained from a manually scanned OCT probe. The adaptive speckle tracking method was validated in manually scanned OCT imaging, on phantom as well as in vivo skin tissue.

Robust motion tracking based on adaptive speckle decorrelation analysis of OCT signal

PubMed Central

Wang, Yuewen; Wang, Yahui; Akansu, Ali; Belfield, Kevin D.; Hubbi, Basil; Liu, Xuan

2015-01-01

Speckle decorrelation analysis of optical coherence tomography (OCT) signal has been used in motion tracking. In our previous study, we demonstrated that cross-correlation coefficient (XCC) between Ascans had an explicit functional dependency on the magnitude of lateral displacement (δx). In this study, we evaluated the sensitivity of speckle motion tracking using the derivative of function XCC(δx) on variable δx. We demonstrated the magnitude of the derivative can be maximized. In other words, the sensitivity of OCT speckle tracking can be optimized by using signals with appropriate amount of decorrelation for XCC calculation. Based on this finding, we developed an adaptive speckle decorrelation analysis strategy to achieve motion tracking with optimized sensitivity. Briefly, we used subsequently acquired Ascans and Ascans obtained with larger time intervals to obtain multiple values of XCC and chose the XCC value that maximized motion tracking sensitivity for displacement calculation. Instantaneous motion speed can be calculated by dividing the obtained displacement with time interval between Ascans involved in XCC calculation. We implemented the above-described algorithm in real-time using graphic processing unit (GPU) and demonstrated its effectiveness in reconstructing distortion-free OCT images using data obtained from a manually scanned OCT probe. The adaptive speckle tracking method was validated in manually scanned OCT imaging, on phantom as well as in vivo skin tissue. PMID:26600996

Calculating Higher-Order Moments of Phylogenetic Stochastic Mapping Summaries in Linear Time

PubMed Central

Dhar, Amrit

2017-01-01

Abstract Stochastic mapping is a simulation-based method for probabilistically mapping substitution histories onto phylogenies according to continuous-time Markov models of evolution. This technique can be used to infer properties of the evolutionary process on the phylogeny and, unlike parsimony-based mapping, conditions on the observed data to randomly draw substitution mappings that do not necessarily require the minimum number of events on a tree. Most stochastic mapping applications simulate substitution mappings only to estimate the mean and/or variance of two commonly used mapping summaries: the number of particular types of substitutions (labeled substitution counts) and the time spent in a particular group of states (labeled dwelling times) on the tree. Fast, simulation-free algorithms for calculating the mean of stochastic mapping summaries exist. Importantly, these algorithms scale linearly in the number of tips/leaves of the phylogenetic tree. However, to our knowledge, no such algorithm exists for calculating higher-order moments of stochastic mapping summaries. We present one such simulation-free dynamic programming algorithm that calculates prior and posterior mapping variances and scales linearly in the number of phylogeny tips. Our procedure suggests a general framework that can be used to efficiently compute higher-order moments of stochastic mapping summaries without simulations. We demonstrate the usefulness of our algorithm by extending previously developed statistical tests for rate variation across sites and for detecting evolutionarily conserved regions in genomic sequences. PMID:28177780

Are power calculations useful? A multicentre neuroimaging study

PubMed Central

Suckling, John; Henty, Julian; Ecker, Christine; Deoni, Sean C; Lombardo, Michael V; Baron-Cohen, Simon; Jezzard, Peter; Barnes, Anna; Chakrabarti, Bhismadev; Ooi, Cinly; Lai, Meng-Chuan; Williams, Steven C; Murphy, Declan GM; Bullmore, Edward

2014-01-01

There are now many reports of imaging experiments with small cohorts of typical participants that precede large-scale, often multicentre studies of psychiatric and neurological disorders. Data from these calibration experiments are sufficient to make estimates of statistical power and predictions of sample size and minimum observable effect sizes. In this technical note, we suggest how previously reported voxel-based power calculations can support decision making in the design, execution and analysis of cross-sectional multicentre imaging studies. The choice of MRI acquisition sequence, distribution of recruitment across acquisition centres, and changes to the registration method applied during data analysis are considered as examples. The consequences of modification are explored in quantitative terms by assessing the impact on sample size for a fixed effect size and detectable effect size for a fixed sample size. The calibration experiment dataset used for illustration was a precursor to the now complete Medical Research Council Autism Imaging Multicentre Study (MRC-AIMS). Validation of the voxel-based power calculations is made by comparing the predicted values from the calibration experiment with those observed in MRC-AIMS. The effect of non-linear mappings during image registration to a standard stereotactic space on the prediction is explored with reference to the amount of local deformation. In summary, power calculations offer a validated, quantitative means of making informed choices on important factors that influence the outcome of studies that consume significant resources. PMID:24644267

Online irrigation service for fruit und vegetable crops at farmers site

NASA Astrophysics Data System (ADS)

Janssen, W.

2009-09-01

Online irrigation service for fruit und vegetable crops at farmers site by W. Janssen, German Weather Service, 63067 Offenbach Agrowetter irrigation advice is a product which calculates the present soil moisture as well as the soil moisture to be expected over the next 5 days for over 30 different crops. It's based on a water balance model and provides targeted recommendations for irrigation. Irrigation inputs according to the soil in order to avoid infiltration and, as a consequence thereof, the undesired movement of nitrate and plant protectants into the groundwater. This interactive 'online system' takes into account the user's individual circumstances such as crop and soil characteristics and the precipitation and irrigation amounts at the user's site. Each user may calculate up to 16 different enquiries simultaneously (different crops or different emergence dates). The user can calculate the individual soil moistures for his fields with a maximum effort of 5 minutes per week only. The sources of water are precipitation and irrigation whereas water losses occur due to evapotranspiration and infiltration of water into the ground. The evapotranspiration is calculated by multiplying a reference evapotranspiration (maximum evapotranspiration over grass) with the so-called crop coefficients (kc values) that have been developed by the Geisenheim Research Centre, Vegetable Crops Branch. Kc values depending on the crop and the individual plant development stage. The reference evapotranspiration is calculated from a base weather station user has chosen (out of around 500 weather stations) using Penman method based on daily values. After chosen a crop and soil type the user must manually enter the precipitation data measured at the site, the irrigation water inputs and the dates for a few phenological stages. Economical aspects can be considered by changing the values of soil moisture from which recommendations for irrigation start from optimal to necessary plant supply. Previous comparative measurements carried out by the Agricultural Administration of Baden-Württemberg relating to potatoes, onions, vine stocks, and strawberries agreed very well with the calculations.

Evaluation of physiological strain in hot work areas using thermal imagery.

PubMed

Holm, Clint A; Pahler, Leon; Thiese, Matthew S; Handy, Rodney

2016-10-01

Monitoring core body temperature to identify heat strain in workers engaged in hot work in heat stress environments is intrusive and expensive. Nonintrusive, inexpensive methods are needed to calculate individual Physiological Strain Index (PSI). Thermal imaging and heart rate monitoring were used in this study to calculate Physiological Strain Index (PSI) from thermal imaging temperatures of human subjects wearing thermal protective garments during recovery from hot work. Ten male subjects were evaluated for physiological strain while participating in hot work. Thermal images of the head and neck were captured with a high-resolution thermal imaging camera concomitant with measures of gastrointestinal and skin temperature. Lin's concordance correlation coefficient (rho_c), Pearson's coefficient (r) and bias correction factor (C-b) were calculated to compare thermal imaging based temperatures to gastrointestinal temperatures. Calculations of PSI based thermal imaging recorded temperatures were compared to gastrointestinal based PSI. Participants reached a peak PSI of 5.2, indicating moderate heat strain. Sagittal measurements showed low correlation (rho_c=0.133), moderate precision (r=0.496) and low accuracy (C_b=0.269) with gastrointestinal temperature. Bland-Altman plots of imaging measurements showed increasing agreement as gastrointestinal temperature rose; however, the Limits of Agreement (LoA) fell outside the ±0.25C range of clinical significance. Bland-Altman plots of PSI calculated from imaging measurements showed increasing agreement as gastrointestinal temperature rose; however, the LoA fell outside the ±0.5 range of clinical significance. Results of this study confirmed previous research showing thermal imagery is not highly correlated to body core temperature during recovery from moderate heat strain in mild ambient conditions. Measurements display a trend toward increasing correlation at higher body core temperatures. Accuracy was not sufficient at mild to moderate heat strain to allow calculation of individual physiological stress. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ab initio Study of Ag-Based Fluoroperovskite AgMF3 (M = Co and Ni) Compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2018-01-01

Ab initio calculations of Ag-based fluoroperovskite AgMF3 (M = Co and Ni) compounds are investigated using the full-potential linearized augmented plane wave method. Wien2k and BoltzTrap codes are used to calculate the different physical properties. The structural parameters of the present compounds are within reasonable agreement with previous calculations. This study shows that AgCoF3 and AgNiF3 are anisotropic, ductile, mechanically and thermodynamically stable compounds, where AgCoF3 is found to be stiffer and less compressible than AgNiF3. The spin-polarized electronic band structure illustrates that AgCoF3 is metallic, while AgNiF3 is a semiconductor with indirect (M-D) band gap energy of 0.43 eV. The bonding force between atoms is found to be mainly ionic with some covalent nature. The total magnetic moment of AgCoF3 (3.04 μ B) is found to be higher than that calculated for AgNiF3 (2.00 μ B). Using the magnetic susceptibility calculations, AgCoF3 is classified as antiferromagnetic, whereas AgNiF3 is a ferromagnetic compound. The calculated static refractive index of AgCoF3 (3.85) and AgNiF3 (3.60) is inversely proportional with the energy band gap. Suitable applications are predicted for AgCoF3 and AgNiF3 based on their absorption and reflection properties. Furthermore, beneficial thermoelectric applications are expected for the present compounds due to their large Seebeck coefficient ( S_{{{{AgCoF}}_{ 3} }} = 2.92 × 103 μ {V/K} {and} S_{{{{AgNiF}}3 }} = 2.84 × 103 μ {V/K} ) and their thermoelectric power factor with respect to relaxation time ( S2 σ /t_{{AgNiF3 }} = 1.11 × 109 {W/K}^{ 2} {and} S2 σ /t_{{AgNiF3 }} = 1.28 × 10^{11} {W/K}^{ 2} ).

Third Grade Students' Performance on Calculator and Calculator-Related Tasks. Technical Report No. 498.

ERIC Educational Resources Information Center

Weaver, J. Fred

Refinements of work with calculator algorithms previously conducted by the author are reported. Work with "chaining" and the doing/undoing property in addition and subtraction was tested with 24 third-grade students. Results indicated the need for further instruction with both ideas. Students were able to manipulate the calculator keyboard, but…

Comparative Analysis of a Principal Component Analysis-Based and an Artificial Neural Network-Based Method for Baseline Removal.

PubMed

Carvajal, Roberto C; Arias, Luis E; Garces, Hugo O; Sbarbaro, Daniel G

2016-04-01

This work presents a non-parametric method based on a principal component analysis (PCA) and a parametric one based on artificial neural networks (ANN) to remove continuous baseline features from spectra. The non-parametric method estimates the baseline based on a set of sampled basis vectors obtained from PCA applied over a previously composed continuous spectra learning matrix. The parametric method, however, uses an ANN to filter out the baseline. Previous studies have demonstrated that this method is one of the most effective for baseline removal. The evaluation of both methods was carried out by using a synthetic database designed for benchmarking baseline removal algorithms, containing 100 synthetic composed spectra at different signal-to-baseline ratio (SBR), signal-to-noise ratio (SNR), and baseline slopes. In addition to deomonstrating the utility of the proposed methods and to compare them in a real application, a spectral data set measured from a flame radiation process was used. Several performance metrics such as correlation coefficient, chi-square value, and goodness-of-fit coefficient were calculated to quantify and compare both algorithms. Results demonstrate that the PCA-based method outperforms the one based on ANN both in terms of performance and simplicity. © The Author(s) 2016.

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2014-01-01

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

Relativistic, correlation, and polarization effects in two-photon photoionization of Xe

NASA Astrophysics Data System (ADS)

Lagutin, B. M.; Petrov, I. D.; Sukhorukov, V. L.; Demekhin, Ph. V.; Knie, A.; Ehresmann, A.

2017-06-01

Two-photon ionization of xenon was investigated theoretically for exciting-photon energies from 6.7 to 11.5 eV, which results in the ionization of Xe between 5 p1 /2 (13.43 eV) and 5 s (23.40 eV) thresholds. We describe the extension of a previously developed computational technique for the inclusion of relativistic effects to calculate energies of intermediate resonance state and cross sections for two-photon ionization. Reasonable consistency of cross sections calculated in length and velocity form was obtained only after considering many-electron correlations. Agreement between calculated and measured resonance energies is found when core polarization was additionally included in the calculations. The presently computed two-photon photoionization cross sections of Xe are compared with Ar cross sections in our previous work. Photoelectron angular distribution parameters calculated here indicate that intermediated resonances strongly influence photoelectron angular distribution of Xe.

Sample classification for improved performance of PLS models applied to the quality control of deep-frying oils of different botanic origins analyzed using ATR-FTIR spectroscopy.

PubMed

Kuligowski, Julia; Carrión, David; Quintás, Guillermo; Garrigues, Salvador; de la Guardia, Miguel

2011-01-01

The selection of an appropriate calibration set is a critical step in multivariate method development. In this work, the effect of using different calibration sets, based on a previous classification of unknown samples, on the partial least squares (PLS) regression model performance has been discussed. As an example, attenuated total reflection (ATR) mid-infrared spectra of deep-fried vegetable oil samples from three botanical origins (olive, sunflower, and corn oil), with increasing polymerized triacylglyceride (PTG) content induced by a deep-frying process were employed. The use of a one-class-classifier partial least squares-discriminant analysis (PLS-DA) and a rooted binary directed acyclic graph tree provided accurate oil classification. Oil samples fried without foodstuff could be classified correctly, independent of their PTG content. However, class separation of oil samples fried with foodstuff, was less evident. The combined use of double-cross model validation with permutation testing was used to validate the obtained PLS-DA classification models, confirming the results. To discuss the usefulness of the selection of an appropriate PLS calibration set, the PTG content was determined by calculating a PLS model based on the previously selected classes. In comparison to a PLS model calculated using a pooled calibration set containing samples from all classes, the root mean square error of prediction could be improved significantly using PLS models based on the selected calibration sets using PLS-DA, ranging between 1.06 and 2.91% (w/w).

A Python tool to set up relative free energy calculations in GROMACS.

PubMed

Klimovich, Pavel V; Mobley, David L

2015-11-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

System Characterization Results for the QuickBird Sensor

NASA Technical Reports Server (NTRS)

Holekamp, Kara; Ross, Kenton; Blonski, Slawomir

2007-01-01

An overall system characterization was performed on several DigitalGlobe' QuickBird image products by the NASA Applied Research & Technology Project Office (formerly the Applied Sciences Directorate) at the John C. Stennis Space Center. This system characterization incorporated geopositional accuracy assessments, a spatial resolution assessment, and a radiometric calibration assessment. Geopositional assessments of standard georeferenced multispectral products were obtained using an array of accurately surveyed geodetic targets evenly spaced throughout a scene. Geopositional accuracy was calculated in terms of circular error. Spatial resolution of QuickBird panchromatic imagery was characterized based on edge response measurements using edge targets and the tilted-edge technique. Relative edge response was estimated as a geometric mean of normalized edge response differences measured in two directions of image pixels at points distanced from the edge by -0.5 and 0.5 of ground sample distance. A reflectance-based vicarious calibration approach, based on ground-based measurements and radiative transfer calculations, was used to estimate at-sensor radiance. These values were compared to those measured by the sensor to determine the sensor's radiometric accuracy. All imagery analyzed was acquired between fall 2005 and spring 2006. These characterization results were compared to previous years' results to identify any temporal drifts or trends.

Theory of nodal s ±-wave pairing symmetry in the Pu-based 115 superconductor family

DOE PAGES

Das, Tanmoy; Zhu, Jian -Xin; Graf, Matthias J.

2015-02-27

The spin-fluctuation mechanism of superconductivity usually results in the presence of gapless or nodal quasiparticle states in the excitation spectrum. Nodal quasiparticle states are well established in copper-oxide, and heavy-fermion superconductors, but not in iron-based superconductors. Here, we study the pairing symmetry and mechanism of a new class of plutonium-based high-T c superconductors and predict the presence of a nodal s⁺⁻ wave pairing symmetry in this family. Starting from a density-functional theory (DFT) based electronic structure calculation we predict several three-dimensional (3D) Fermi surfaces in this 115 superconductor family. We identify the dominant Fermi surface “hot-spots” in the inter-band scatteringmore » channel, which are aligned along the wavevector Q = (π, π, π), where degeneracy could induce sign-reversal of the pairing symmetry. Our calculation demonstrates that the s⁺⁻ wave pairing strength is stronger than the previously thought d-wave pairing; and more importantly, this pairing state allows for the existence of nodal quasiparticles. Finally, we predict the shape of the momentum- and energy-dependent magnetic resonance spectrum for the identification of this pairing symmetry.« less

Validation of a GPU-based Monte Carlo code (gPMC) for proton radiation therapy: clinical cases study.

PubMed

Giantsoudi, Drosoula; Schuemann, Jan; Jia, Xun; Dowdell, Stephen; Jiang, Steve; Paganetti, Harald

2015-03-21

Monte Carlo (MC) methods are recognized as the gold-standard for dose calculation, however they have not replaced analytical methods up to now due to their lengthy calculation times. GPU-based applications allow MC dose calculations to be performed on time scales comparable to conventional analytical algorithms. This study focuses on validating our GPU-based MC code for proton dose calculation (gPMC) using an experimentally validated multi-purpose MC code (TOPAS) and compare their performance for clinical patient cases. Clinical cases from five treatment sites were selected covering the full range from very homogeneous patient geometries (liver) to patients with high geometrical complexity (air cavities and density heterogeneities in head-and-neck and lung patients) and from short beam range (breast) to large beam range (prostate). Both gPMC and TOPAS were used to calculate 3D dose distributions for all patients. Comparisons were performed based on target coverage indices (mean dose, V95, D98, D50, D02) and gamma index distributions. Dosimetric indices differed less than 2% between TOPAS and gPMC dose distributions for most cases. Gamma index analysis with 1%/1 mm criterion resulted in a passing rate of more than 94% of all patient voxels receiving more than 10% of the mean target dose, for all patients except for prostate cases. Although clinically insignificant, gPMC resulted in systematic underestimation of target dose for prostate cases by 1-2% compared to TOPAS. Correspondingly the gamma index analysis with 1%/1 mm criterion failed for most beams for this site, while for 2%/1 mm criterion passing rates of more than 94.6% of all patient voxels were observed. For the same initial number of simulated particles, calculation time for a single beam for a typical head and neck patient plan decreased from 4 CPU hours per million particles (2.8-2.9 GHz Intel X5600) for TOPAS to 2.4 s per million particles (NVIDIA TESLA C2075) for gPMC. Excellent agreement was demonstrated between our fast GPU-based MC code (gPMC) and a previously extensively validated multi-purpose MC code (TOPAS) for a comprehensive set of clinical patient cases. This shows that MC dose calculations in proton therapy can be performed on time scales comparable to analytical algorithms with accuracy comparable to state-of-the-art CPU-based MC codes.

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

Poster - 08: Preliminary Investigation into Collapsed-Cone based Dose Calculations for COMS Eye Plaques

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

Morrison, Hali; Menon, Geetha; Sloboda, Ron

Purpose: To investigate the accuracy of model-based dose calculations using a collapsed-cone algorithm for COMS eye plaques loaded with I-125 seeds. Methods: The Nucletron SelectSeed 130.002 I-125 seed and the 12 mm COMS eye plaque were incorporated into a research version of the Oncentra® Brachy v4.5 treatment planning system which uses the Advanced Collapsed-cone Engine (ACE) algorithm. Comparisons of TG-43 and high-accuracy ACE doses were performed for a single seed in a 30×30×30 cm{sup 3} water box, as well as with one seed in the central slot of the 12 mm COMS eye plaque. The doses along the plaque centralmore » axis (CAX) were used to calculate the carrier correction factor, T(r), and were compared to tabulated and MCNP6 simulated doses for both the SelectSeed and IsoAid IAI-125A seeds. Results: The ACE calculated dose for the single seed in water was on average within 0.62 ± 2.2% of the TG-43 dose, with the largest differences occurring near the end-welds. The ratio of ACE to TG-43 calculated doses along the CAX (T(r)) of the 12 mm COMS plaque for the SelectSeed was on average within 3.0% of previously tabulated data, and within 2.9% of the MCNP6 simulated values. The IsoAid and SelectSeed T(r) values agreed within 0.3%. Conclusions: Initial comparisons show good agreement between ACE and MC doses for a single seed in a 12 mm COMS eye plaque; more complicated scenarios are being investigated to determine the accuracy of this calculation method.« less

From tunneling to contact: Inelastic signals in an atomic gold junction from first principles

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Lorente, Nicolás; Paulsson, Magnus; Brandbyge, Mads

2007-06-01

The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize each regime, we perform density-functional theory (DFT) calculations to study the geometric and electronic structures, together with the strength of the atomic bonds and the associated vibrational frequencies. The conductance is calculated by, first, evaluating the transmission of electrons through the system and, second, by calculating the conductance change due to the excitation of vibrations. As found in previous studies [Paulsson , Phys. Rev. B 72, 201101(R) (2005)], the change in conductance due to inelastic effects permits us to characterize the crossover from tunneling to contact. The most notorious effect is the crossover from an increase in conductance in the tunneling regime to a decrease in conductance in the contact regime when the bias voltage matches a vibrational threshold. Our DFT-based calculations actually show that the effect of vibrational modes in electron conductance is rather complex, in particular, when modes localized in the contact region are permitted to extend into the electrodes. As an example, we find that certain modes can give rise to decreases in conductance when in the tunneling regime, opposite to the above-mentioned result. Whereas details in the inelastic spectrum depend on the size of the vibrational region, we show that the overall change in conductance is quantitatively well approximated by the simplest calculation where only the apex atoms are allowed to vibrate. Our study is completed by the application of a simplified model where the relevant parameters are obtained from the above DFT-based calculations.

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

PubMed Central

2017-01-01

We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spectra obtained upon classical evolution of on-the-fly trajectories with harmonic zero-point energy. For the most stable conformer I, direct dynamics trajectories are also run for each vibrational mode with energy equal to the first harmonic excitation. An analysis of trajectories evolved up to 50 000 atomic time units demonstrates that, in this time span, conformers II and III can be considered as isolated species, while conformers I and IV show a pretty facile interconversion. Therefore, previous perturbative studies based on the assumption of isolated conformers are often reliable but might be not completely appropriate in the case of conformer IV and conformer I for which interconversion occurs promptly. PMID:28489368

Calculating Stress: From Entropy to a Thermodynamic Concept of Health and Disease

PubMed Central

Nečesánek, Ivo; Konečný, David; Vasku, Anna

2016-01-01

To date, contemporary science has lacked a satisfactory tool for the objective expression of stress. This text thus introduces a new–thermodynamically derived–approach to stress measurement, based on entropy production in time and independent of the quality or modality of a given stressor or a combination thereof. Hereto, we propose a novel model of stress response based on thermodynamic modelling of entropy production, both in the tissues/organs and in regulatory feedbacks. Stress response is expressed in our model on the basis of stress entropic load (SEL), a variable we introduced previously; the mathematical expression of SEL, provided here for the first time, now allows us to describe the various states of a living system, including differentiating between states of health and disease. The resulting calculation of stress response regardless of the type of stressor(s) in question is thus poised to become an entirely new tool for predicting the development of a living system. PMID:26771542

Measurement and analysis of electron-neutral collision frequency in the calibrated cutoff probe

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

You, K. H.; Seo, B. H.; Kim, J. H.

2016-03-15

As collisions between electrons and neutral particles constitute one of the most representative physical phenomena in weakly ionized plasma, the electron-neutral (e-n) collision frequency is a very important plasma parameter as regards understanding the physics of this material. In this paper, we measured the e-n collision frequency in the plasma using a calibrated cutoff-probe. A highly accurate reactance spectrum of the plasma/cutoff-probe system, which is expected based on previous cutoff-probe circuit simulations [Kim et al., Appl. Phys. Lett. 99, 131502 (2011)], is obtained using the calibrated cutoff-probe method, and the e-n collision frequency is calculated based on the cutoff-probe circuitmore » model together with the high-frequency conductance model. The measured e-n collision frequency (by the calibrated cutoff-probe method) is compared and analyzed with that obtained using a Langmuir probe, with the latter being calculated from the measured electron-energy distribution functions, in wide range of gas pressure.« less

Parameterization of Shortwave Cloud Optical Properties for a Mixture of Ice Particle Habits for use in Atmospheric Models

NASA Technical Reports Server (NTRS)

Chou, Ming-Dah; Lee, Kyu-Tae; Yang, Ping; Lau, William K. M. (Technical Monitor)

2002-01-01

Based on the single-scattering optical properties pre-computed with an improved geometric optics method, the bulk absorption coefficient, single-scattering albedo, and asymmetry factor of ice particles have been parameterized as a function of the effective particle size of a mixture of ice habits, the ice water amount, and spectral band. The parameterization has been applied to computing fluxes for sample clouds with various particle size distributions and assumed mixtures of particle habits. It is found that flux calculations are not overly sensitive to the assumed particle habits if the definition of the effective particle size is consistent with the particle habits that the parameterization is based. Otherwise, the error in the flux calculations could reach a magnitude unacceptable for climate studies. Different from many previous studies, the parameterization requires only an effective particle size representing all ice habits in a cloud layer, but not the effective size of individual ice habits.

Penetration Barrier of Water through Graphynes' Pores: First-Principles Predictions and Force Field Optimization.

PubMed

Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I; Campos-Martínez, José; Pirani, Fernando; Giorgi, Giacomo; Yamashita, Koichi

2014-02-20

Graphynes are novel two-dimensional carbon-based materials that have been proposed as molecular filters, especially for water purification technologies. We carry out first-principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne, and graphtriyne pores. The computed penetration barriers suggest that water transport is unfeasible through graphyne while being unimpeded for graphtriyne. For graphdiyne, with a pore size almost matching that of water, a low barrier is found that in turn disappears if an active hydrogen bond with an additional water molecule on the opposite side of the opening is considered. Thus, in contrast with previous determinations, our results do not exclude graphdiyne as a promising membrane for water filtration. In fact, present calculations lead to water permeation probabilities that are 2 orders of magnitude larger than estimations based on common force fields. A new pair potential for the water-carbon noncovalent component of the interaction is proposed for molecular dynamics simulations involving graphdiyne and water.

Interplay of Zero-Field Splitting and Excited State Geometry Relaxation in fac-Ir(ppy)3.

PubMed

Gonzalez-Vazquez, José P; Burn, Paul L; Powell, Benjamin J

2015-11-02

The lowest energy triplet state, T1, of organometallic complexes based on iridium(III) is of fundamental interest, as the behavior of molecules in this state determines the suitability of the complex for use in many applications, e.g., organic light-emitting diodes. Previous characterization of T1 in fac-Ir(ppy)3 suggests that the trigonal symmetry of the complex is weakly broken in the excited state. Here we report relativistic time dependent density functional calculations of the zero-field splitting (ZFS) of fac-Ir(ppy)3 in the ground state (S0) and lowest energy triplet (T1) geometries and at intermediate geometries. We show that the energy scale of the geometry relaxation in the T1 state is large compared to the ZFS. Thus, the natural analysis of the ZFS and the radiative decay rates, based on the assumption that the structural distortion is a small perturbation, fails dramatically. In contrast, our calculations of these quantities are in good agreement with experiment.

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

Yu, Dae Jung; Lee, Dong-Hun; Kim, Kihong

We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.

CREW Escape Capsule Retrorocket Concept. Volume 2. Selection of a Retrorocket System

DTIC Science & Technology

1977-05-01

Unlimited. 17 DISTRIUTION ST ATEMENT (or h & afiertct entered In Block 20 it different from Repor ) e IS SUPPLEMENTARY NOTES 19 K(EY WOrlDS (Continue -r...c.& UNCLASSIFIED SECUR TN CLASSIFICATION OF THIS PAGE(Wrin Veta Entered) 20. combination with recovery system descent rates of 30 through 60 ft/sec...thrusts are calculated by equation 1. A value of ignition height error E = ±0.5 ft or 2 JEL = 1.0 ft was selected as a design goal based on previous

First-principles study of point defects at a semicoherent interface

DOE PAGES

Metsanurk, E.; Tamm, A.; Caro, A.; ...

2014-12-19

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

BPERM version 3.0: A 2-D wakepotential/impedance code

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

Barts, T.; Chou, W.

1996-10-01

BPERM 3.0 is an improved version of a previous release. The main purpose of this version is to make it more user friendly. Following a simple 1-2-3 procedure, one obtains both text and graphical output of the wakepotential and impedance for a given geometry. The calculation is based on a boundary perturbation method, which is significantly faster than numerical simulations. It is accurate when the discontinuities are small. In particular, it works well for tapered structures. 5 refs., 3 figs.

Finite-temperature Gutzwiller approximation from the time-dependent variational principle

NASA Astrophysics Data System (ADS)

Lanatà, Nicola; Deng, Xiaoyu; Kotliar, Gabriel

2015-08-01

We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches proposed in previous works. We apply our theory to the single-band Hubbard model at different fillings, and show that our results compare quantitatively well with dynamical mean field theory in the metallic phase. We discuss potential applications of our technique within the framework of first-principle calculations.

Fan Flutter Computations Using the Harmonic Balance Method

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Thomas, Jeffrey P.; Reddy, T.S.R.

2009-01-01

An experimental forward-swept fan encountered flutter at part-speed conditions during wind tunnel testing. A new propulsion aeroelasticity code, based on a computational fluid dynamics (CFD) approach, was used to model the aeroelastic behavior of this fan. This threedimensional code models the unsteady flowfield due to blade vibrations using a harmonic balance method to solve the Navier-Stokes equations. This paper describes the flutter calculations and compares the results to experimental measurements and previous results from a time-accurate propulsion aeroelasticity code.

Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

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

Singh, D.; Clougherty, D.P.; MacLaren, J.M.

1991-10-01

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that themore » VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.« less

Nuclear Fusion Rate Study of a Muonic Molecule via Nuclear Threshold Resonances

NASA Astrophysics Data System (ADS)

Faghihi, F.; Eskandari, M. R.

This work follows our previous calculations of the ground state binding energy, size, and the effective nuclear charge of the muonic T3 molecule, using the Born-Oppenheimer adiabatic approximation. In our past articles, we showed that the system possesses two minimum positions, the first one at the muonic distance and the second at the atomic distance. Also, the symmetric planner vibrational model assumed between the two minima and the approximated potential were calculated. Following from the previous studies, we now calculate the fusion rate of the T3 muonic molecule according to the overlap integral of the resonance nuclear compound nucleus and the molecular wave functions.

A Determination of the Intergalactic Redshift Dependent UV-Optical-NIR Photon Density Using Deep Galaxy Survey Data and the Gamma-Ray Opacity of the Universe

NASA Technical Reports Server (NTRS)

Stecker, Floyd W.

2012-01-01

We calculate the intensity and photon spectrum of the intergalactic background light (IBL) as a function of red shift using an approach based on observational data obtained at in different wavelength bands from local to deep galaxy surveys. Our empirically based approach allows us, for the firs.t time, to obtain a completely model independent determination of the IBL and to quantify its uncertainties. Using our results on the IBL, we then place upper and lower limits on the opacity of the universe to gamma-rays, independent of previous constraints.

Statistical hadronization and microcanonical ensemble

DOE PAGES

Becattini, F.; Ferroni, L.

2004-01-01

We present a Monte Carlo calculation of the microcanonical ensemble of the of the ideal hadron-resonance gas including all known states up to a mass of 1. 8 GeV, taking into account quantum statistics. The computing method is a development of a previous one based on a Metropolis Monte Carlo algorithm, with a the grand-canonical limit of the multi-species multiplicity distribution as proposal matrix. The microcanonical average multiplicities of the various hadron species are found to converge to the canonical ones for moderately low values of the total energy. This algorithm opens the way for event generators based for themore » statistical hadronization model.« less

Ink Wash Painting Style Rendering With Physically-based Ink Dispersion Model

NASA Astrophysics Data System (ADS)

Wang, Yifan; Li, Weiran; Zhu, Qing

2018-04-01

This paper presents a real-time rendering method based on the GPU programmable pipeline for rendering the 3D scene in ink wash painting style. The method is divided into main three parts: First, render the ink properties of 3D model by calculating its vertex curvature. Then, cached the ink properties to a paper structure and using an ink dispersion model which is defined by referencing the theory of porous media to simulate the dispersion of ink. Finally, convert the ink properties to the pixel color information and render it to the screen. This method has a better performance than previous methods in visual quality.

Preliminary assessment of high power, NERVA-class dual-mode space nuclear propulsion and power systems

NASA Astrophysics Data System (ADS)

Buksa, John J.; Kirk, William L.; Cappiello, Michael W.

A preliminary assessment of the technical feasibility and mass competitiveness of a dual-mode nuclear propulsion and power system based on the NERVA rocket engine has been completed. Results indicate that the coupling of the Rover reactor to a direct Brayton power conversion system can be accomplished through a number of design features. Furthermore, based on previously published and independently calculated component masses, the dual-mode system was found to have the potential to be mass competitive with propulsion/power systems that use separate reactors. The uncertainties of reactor design modification and shielding requirements were identified as important issues requiring future investigation.

Spin-dependent transport in antiferromagnetic tunnel junctions

NASA Astrophysics Data System (ADS)

Merodio, P.; Kalitsov, A.; Béa, H.; Baltz, V.; Chshiev, M.

2014-09-01

We investigate the behaviour of spin transfer torque (STT) and tunnelling magnetoresistance (TMR) in epitaxial antiferromagnetic-based tunnel junctions using tight binding calculations in the framework of the Keldysh formalism. We find that the STT out-of-plane component exhibits a staggered spatial distribution similar to its in-plane component. This behaviour is specific to the use of a tunnel barrier and significantly differs from the out-of-plane torques reported in previous works using a metallic spacer. Additionally, we show that unlike conventional ferromagnetic-based tunnel junctions, the TMR can increase with applied bias and reach values comparable to typical magnetoresistances found for usual spin valves.

Aeroelastic Analysis of Aircraft: Wing and Wing/Fuselage Configurations

NASA Technical Reports Server (NTRS)

Chen, H. H.; Chang, K. C.; Tzong, T.; Cebeci, T.

1997-01-01

A previously developed interface method for coupling aerodynamics and structures is used to evaluate the aeroelastic effects for an advanced transport wing at cruise and under-cruise conditions. The calculated results are compared with wind tunnel test data. The capability of the interface method is also investigated for an MD-90 wing/fuselage configuration. In addition, an aircraft trim analysis is described and applied to wing configurations. The accuracy of turbulence models based on the algebraic eddy viscosity formulation of Cebeci and Smith is studied for airfoil flows at low Mach numbers by using methods based on the solutions of the boundary-layer and Navier-Stokes equations.

Semileptonic decays of Λ _c baryons in the relativistic quark model

NASA Astrophysics Data System (ADS)

Faustov, R. N.; Galkin, V. O.

2016-11-01

Motivated by recent experimental progress in studying weak decays of the Λ _c baryon we investigate its semileptonic decays in the framework of the relativistic quark model based on the quasipotential approach with the QCD-motivated potential. The form factors of the Λ _c→ Λ lν _l and Λ _c→ nlν _l decays are calculated in the whole accessible kinematical region without extrapolations and additional model assumptions. Relativistic effects are systematically taken into account including transformations of baryon wave functions from the rest to moving reference frame and contributions of the intermediate negative-energy states. Baryon wave functions found in the previous mass spectrum calculations are used for the numerical evaluation. Comprehensive predictions for decay rates, asymmetries and polarization parameters are given. They agree well with available experimental data.

Chlorite Dissolution Rates From 25 to 275 degrees and pH 3 to 10

DOE Data Explorer

Carroll, Susan

2013-09-27

We have calculated a chlorite dissolution rate equation at far from equilibrium conditions by combining new data (20 experiments at high temperature) with previously published data Smith et al. 2013 and Lowson et al. 2007. All rate data (from the 127 experiments) are tabulated in this data submission. More information on the calculation of the rate data can be found in our FY13 Annual support (Carroll LLNL, 2013) which has been submitted to the GDR. The rate equation fills a data gap in geothemal kinetic data base and can be used directly to estimate the impact of chemical alteration on all geothermal processes. It is especially important for understanding the role of chemical alteration in the weakening for shear zones in EGS systems.

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

NASA Astrophysics Data System (ADS)

Bali, Ashoka; Chetty, Raju; Mallik, Ramesh Chandra

2014-04-01

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbSxTe(1-x) and PbSexTe(1-x) (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predicted stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.

Schwinger-Keldysh diagrammatics for primordial perturbations

NASA Astrophysics Data System (ADS)

Chen, Xingang; Wang, Yi; Xianyu, Zhong-Zhi

2017-12-01

We present a systematic introduction to the diagrammatic method for practical calculations in inflationary cosmology, based on Schwinger-Keldysh path integral formalism. We show in particular that the diagrammatic rules can be derived directly from a classical Lagrangian even in the presence of derivative couplings. Furthermore, we use a quasi-single-field inflation model as an example to show how this formalism, combined with the trick of mixed propagator, can significantly simplify the calculation of some in-in correlation functions. The resulting bispectrum includes the lighter scalar case (m<3H/2) that has been previously studied, and the heavier scalar case (m>3H/2) that has not been explicitly computed for this model. The latter provides a concrete example of quantum primordial standard clocks, in which the clock signals can be observably large.

Ultrafast photodissociation dynamics of 1,4-diiodobenzene

NASA Astrophysics Data System (ADS)

Stankus, Brian; Zotev, Nikola; Rogers, David M.; Gao, Yan; Odate, Asami; Kirrander, Adam; Weber, Peter M.

2018-05-01

The photodissociation dynamics of 1,4-diiodobenzene is investigated using ultrafast time-resolved photoelectron spectroscopy. Following excitation by laser pulses at 271 nm, the excited-state dynamics is probed by resonance-enhanced multiphoton ionization with 405 nm probe pulses. A progression of Rydberg states, which come into resonance sequentially, provide a fingerprint of the dissociation dynamics of the molecule. The initial excitation decays with a lifetime of 33 ± 4 fs, in good agreement with a previous study. The spectrum is interpreted by reference to ab initio calculations at the CASPT2(18,14) level, including spin-orbit coupling. We propose that both the 5B1 and 6B1 states are excited initially, and based on the calculations, we identify diabatic spin-orbit coupled states corresponding to the main dissociation pathways.

Critical exponents for diluted resistor networks

NASA Astrophysics Data System (ADS)

Stenull, O.; Janssen, H. K.; Oerding, K.

1999-05-01

An approach by Stephen [Phys. Rev. B 17, 4444 (1978)] is used to investigate the critical properties of randomly diluted resistor networks near the percolation threshold by means of renormalized field theory. We reformulate an existing field theory by Harris and Lubensky [Phys. Rev. B 35, 6964 (1987)]. By a decomposition of the principal Feynman diagrams, we obtain diagrams which again can be interpreted as resistor networks. This interpretation provides for an alternative way of evaluating the Feynman diagrams for random resistor networks. We calculate the resistance crossover exponent φ up to second order in ɛ=6-d, where d is the spatial dimension. Our result φ=1+ɛ/42+4ɛ2/3087 verifies a previous calculation by Lubensky and Wang, which itself was based on the Potts-model formulation of the random resistor network.

Calculating work in weakly driven quantum master equations: Backward and forward equations

NASA Astrophysics Data System (ADS)

Liu, Fei

2016-01-01

I present a technical report indicating that the two methods used for calculating characteristic functions for the work distribution in weakly driven quantum master equations are equivalent. One involves applying the notion of quantum jump trajectory [Phys. Rev. E 89, 042122 (2014), 10.1103/PhysRevE.89.042122], while the other is based on two energy measurements on the combined system and reservoir [Silaev et al., Phys. Rev. E 90, 022103 (2014), 10.1103/PhysRevE.90.022103]. These represent backward and forward methods, respectively, which adopt a very similar approach to that of the Kolmogorov backward and forward equations used in classical stochastic theory. The microscopic basis for the former method is also clarified. In addition, a previously unnoticed equality related to the heat is also revealed.

Electron impact excitation of carbon monoxide in comet Hale-Bopp

NASA Astrophysics Data System (ADS)

Campbell, L.; Brunger, M. J.

2009-02-01

The fourth positive emissions of carbon monoxide in the coma of comet Hale-Bopp have been assumed to be due mainly to fluorescence induced by sunlight. Based on this assumption they were used to deduce the abundance of carbon monoxide in the comet, giving a value higher than in other comets. Emissions produced by electron impact excitation of CO were not considered. Recent measurements and theoretical calculations of integral cross sections for electron impact excitation of CO allow the contribution of electron impact to be calculated, giving about 40% of the total. This implies that the abundance of CO in the outer coma of comet Hale-Bopp was only 60% of that previously deduced. However, as the high proportion of CO in comet Hale-Bopp was also seen in some other measurements, alternative explanations are considered. The method of calculation is tested by successfully predicting the O I emission at 1356 Å, supporting the belief that this line is due to electron impact excitation.

Phosphorus vacancy cluster model for phosphorus diffusion gettering of metals in Si

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

Chen, Renyu; Trzynadlowski, Bart; Dunham, Scott T.

2014-02-07

In this work, we develop models for the gettering of metals in silicon by high phosphorus concentration. We first performed ab initio calculations to determine favorable configurations of complexes involving phosphorus and transition metals (Fe, Cu, Cr, Ni, Ti, Mo, and W). Our ab initio calculations found that the P{sub 4}V cluster, a vacancy surrounded by 4 nearest-neighbor phosphorus atoms, which is the most favorable inactive P species in heavily doped Si, strongly binds metals such as Cu, Cr, Ni, and Fe. Based on the calculated binding energies, we build continuum models to describe the P deactivation and Fe getteringmore » processes with model parameters calibrated against experimental data. In contrast to previous models assuming metal-P{sub 1}V or metal-P{sub 2}V as the gettered species, the binding of metals to P{sub 4}V satisfactorily explains the experimentally observed strong gettering behavior at high phosphorus concentrations.« less

Quantification of Stokes Drift as a Mechanism for Surface Oil Advection in the DWH Oil Spill

NASA Astrophysics Data System (ADS)

Clark, M.

2013-12-01

Stokes drift has previously been qualitatively shown to be a factor in ocean surface particle transport, but has never been comprehensively quantified. In addition, most operational ocean particle advection models used during the Deepwater Horizon oil spill do not explicitly account for Stokes drift, instead using a simple parameterization based on wind drift (or ignoring it completely). This research works to quantify Stokes drift via direct calculation, with a focus on shallow water, where Stokes drift is more likely to have a relatively large impact compared to other transport processes such as ocean currents. For this study, WaveWatch III modeled waves in the Gulf of Mexico are used, from which Stokes drift is calculated using the peak wave period and significant wave height outputs. Trajectories are also calculated to examine the role Stokes drift plays in bringing surface particles (and specifically surface oil slicks) onshore. The impact of Stokes drift is compared to transport by currents and traditional estimates of wind drift.

Low-lying π∗ resonances associated with cyano groups: A CAP/SAC-CI study

NASA Astrophysics Data System (ADS)

Ehara, Masahiro; Kanazawa, Yuki; Sommerfeld, Thomas

2017-01-01

The complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method is applied to low-lying π∗ resonance states of molecules containing one or two cyano (CN) groups. Benchmark calculations are carried out comparing the non-variational and approximate variational approach of SAC-CI and studying the selection threshold of operators. Experimental resonance positions from electron transmission spectroscopy (ETS) are reproduced provided the anticipated deviations due to vibronic effects are taken into account. Moreover, the calculated positions and widths agree well with those obtained in previous electron scattering calculations for HCN, CH3CN and their isonitriles. Based on our results, we suggest a reassignment of the experimental ETS of fumaronitrile and malononitrile. Our present results demonstrate again that the CAP/SAC-CI method reliably predicts low-lying π∗ resonances, and regarding the total numbers of molecules and resonances investigated, it is fair to say that it is presently the most extensively used high-level method in the temporary anion field.

A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: theory, implementation, and examples.

PubMed

Dutta, Achintya Kumar; Vaval, Nayana; Pal, Sourav

2015-01-28

We propose a new elegant strategy to implement third order triples correction in the light of many-body perturbation theory to the Fock space multi-reference coupled cluster method for the ionization problem. The computational scaling as well as the storage requirement is of key concerns in any many-body calculations. Our proposed approach scales as N(6) does not require the storage of triples amplitudes and gives superior agreement over all the previous attempts made. This approach is capable of calculating multiple roots in a single calculation in contrast to the inclusion of perturbative triples in the equation of motion variant of the coupled cluster theory, where each root needs to be computed in a state-specific way and requires both the left and right state vectors together. The performance of the newly implemented scheme is tested by applying to methylene, boron nitride (B2N) anion, nitrogen, water, carbon monoxide, acetylene, formaldehyde, and thymine monomer, a DNA base.

Real-time calculation of a limiting form of the Renyi entropy applied to detection of subtle changes in scattering architecture

PubMed Central

Hughes, M. S.; McCarthy, J. E.; Wickerhauser, M. V.; Marsh, J. N.; Arbeit, J. M.; Fuhrhop, R. W.; Wallace, K. D.; Thomas, T.; Smith, J.; Agyem, K.; Lanza, G. M.; Wickline, S. A.

2009-01-01

Previously a new method for ultrasound signal characterization using entropy Hf was reported, and it was demonstrated that in certain settings, further improvements in signal characterization could be obtained by generalizing to Renyi entropy-based signal characterization If(r) with values of r near 2 (specifically r=1.99) [M. S. Hughes et al., J. Acoust. Soc. Am. 125, 3141–3145 (2009)]. It was speculated that further improvements in sensitivity might be realized at the limit r→2. At that time, such investigation was not feasible due to excessive computational time required to calculate If(r) near this limit. In this paper, an asymptotic expression for the limiting behavior of If(r) as r→2 is derived and used to present results analogous to those obtained with If(1.99). Moreover, the limiting form If,∞ is computable directly from the experimentally measured waveform f(t) by an algorithm that is suitable for real-time calculation and implementation. PMID:19894818

A study of methods to estimate debris flow velocity

USGS Publications Warehouse

Prochaska, A.B.; Santi, P.M.; Higgins, J.D.; Cannon, S.H.

2008-01-01

Debris flow velocities are commonly back-calculated from superelevation events which require subjective estimates of radii of curvature of bends in the debris flow channel or predicted using flow equations that require the selection of appropriate rheological models and material property inputs. This research investigated difficulties associated with the use of these conventional velocity estimation methods. Radii of curvature estimates were found to vary with the extent of the channel investigated and with the scale of the media used, and back-calculated velocities varied among different investigated locations along a channel. Distinct populations of Bingham properties were found to exist between those measured by laboratory tests and those back-calculated from field data; thus, laboratory-obtained values would not be representative of field-scale debris flow behavior. To avoid these difficulties with conventional methods, a new preliminary velocity estimation method is presented that statistically relates flow velocity to the channel slope and the flow depth. This method presents ranges of reasonable velocity predictions based on 30 previously measured velocities. ?? 2008 Springer-Verlag.

A method to achieve comparable thermal states of car brakes during braking on the road and on a high-speed roll-stand

NASA Astrophysics Data System (ADS)

Wolff, Andrzej

2010-01-01

The temperature of a brake friction surface influences significantly the braking effectiveness. The paper describes a heat transfer process in car brakes. Using a developed program of finite element method, the temperature distributions in brake rotors (disc and drum brake) of a light truck have been calculated. As a preliminary consistency criterion of the brake thermal state in road and roll-stand braking conditions, a balance of the energy cumulated in the brake rotor has been taken into account. As the most reliable consistency criterion an equality of average temperatures of the friction surface has been assumed. The presented method allows to achieve on a roll-stand the analogical thermal states of automotive brakes, which are observed during braking in road conditions. Basing on this method, it is possible to calculate the braking time and force for a high-speed roll-stand. In contrast to the previous papers of the author, new calculation results have been presented.

Measurement of key resonances for the 24Al(p ,γ )25Si reaction rate using in-beam γ -ray spectroscopy

NASA Astrophysics Data System (ADS)

Longfellow, B.; Gade, A.; Brown, B. A.; Richter, W. A.; Bazin, D.; Bender, P. C.; Bowry, M.; Elman, B.; Lunderberg, E.; Weisshaar, D.; Williams, S. J.

2018-05-01

Energy levels and branching ratios for the rp-process nucleus 25Si were determined from the reactions 9Be(26Si,25Si)X and 9Be(25Al,25Si)X using in-beam γ -ray spectroscopy with both high-efficiency and high-resolution detector arrays. Proton-unbound states at 3695(14) and 3802(11) keV were identified and assigned tentative spins and parities based on comparison to theory and the mirror nucleus. The 24Al(p ,γ )25Si reaction rate was calculated using the experimental states and states from charge-dependent USDA and USDB shell-model calculations with downward shifts of the 1 s1 /2 proton orbital to account for the observed Thomas-Ehrman shift, leading to a factor of 10-100 increase in rate for the temperature region of 0.22 GK as compared to a previous calculation. These shifts may be applicable to neighboring nuclei, impacting the proton capture rates in this region of the chart.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

The human and economic cost of hidden hunger.

PubMed

Stein, Alexander J; Qaim, Matin

2007-06-01

Micronutrient malnutrition is a public health problem in many developing countries. Its negative impact on income growth is recognized in principle, but there are widely varying estimates of the related economic cost. To discuss available studies that quantify the cost of micronutrient malnutrition, and to develop an alternative framework and apply it to India. Detailed burden of disease calculations are used to estimate the economic cost of micronutrient malnutrition based on disability-adjusted life years (DALYs) lost. The short-term economic cost of micronutrient malnutrition in India amounts to 0.8% to 2.5% of the gross domestic product. Although the results confirm that micronutrient malnutrition is a huge economic problem, the estimates are lower than those of most previous studies. The differences may be due to differences in underlying assumptions, quality of data, and precision of calculation, but also to dynamic interactions between nutrition, health, and economic productivity, which are difficult to capture. Clear explanation of all calculation details would be desirable for future studies in order to increase credibility and transparency.

Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

NASA Astrophysics Data System (ADS)

Rajkumar, V. B.; Chen, Sinn-wen

2017-04-01

Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

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

Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: zhangdh@dicp.ac.cn; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Chen, Jun

2015-05-28

We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including themore » abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].« less

Risk of retained placenta in women previously delivered by caesarean section: a population-based cohort study.

PubMed

Belachew, J; Cnattingius, S; Mulic-Lutvica, A; Eurenius, K; Axelsson, O; Wikström, A K

2014-01-01

To evaluate whether women with a caesarean section at their first delivery have an increased risk of retained placenta at their second delivery. Population-based cohort study. Sweden. All women with their first and second singleton deliveries in Sweden during the years 1994-2006 (n = 258,608). Women with caesarean section or placental abruption in their second pregnancy were not included in the study population. The risk of retained placenta at second delivery was estimated for women with a first delivery by caesarean section (n = 19,458), using women with a first vaginal delivery as reference (n = 239,150). Risks were calculated as odds ratios by unconditional logistic regression analysis with 95% confidence intervals (95%) after adjustments for maternal, delivery, and infant characteristics. Retained placenta with normal (≤1000 ml) and heavy (>1000 ml) bleeding. The overall rate of retained placenta was 2.07%. In women with a previous caesarean section and in women with previous vaginal delivery, the corresponding rates were 3.44% and 1.96%, respectively. Compared with women with a previous vaginal delivery, women with a previous caesarean section had an increased risk of retained placenta (adjusted OR 1.45; 95% CI 1.32-1.59), and the association was more pronounced for retained placenta with heavy bleeding (adjusted OR 1.61; 95% CI 1.44-1.79). Our report shows an increased risk for retained placenta in women previously delivered by caesarean section, a finding that should be considered in discussions of mode of delivery. © 2013 Royal College of Obstetricians and Gynaecologists.

Qualitative assessment of user experiences of a novel smart phone application designed to support flexible intensive insulin therapy in type 1 diabetes.

PubMed

Knight, Brigid A; McIntyre, H David; Hickman, Ingrid J; Noud, Marina

2016-09-15

Modern flexible multiple daily injection (MDI) therapy requires people with diabetes to manage complex mathematical calculations to determine insulin doses on a day to day basis. Automated bolus calculators assist with these calculations, add additional functionality to protect against hypoglycaemia and enhance the record keeping process, however uptake and use depends on the devices meeting the needs of the user. We aimed to obtain user feedback on the usability of a mobile phone bolus calculator application in adults with T1DM to inform future development of mobile phone diabetes support applications. Adults with T1DM who had previously received education in flexible MDI therapy were invited to participate. Eligible respondents attended app education and one month later participated in a focus group to provide feedback on the features of the app in relation to usability for patient-based flexible MDI and future app development. Seven adults participated in the app training and follow up interview. App features that support dose adjustment to reduce hypoglycaemia risk and features that enable greater efficiency in dose calculation, record keeping and report generation were highly valued. Adults who are self managing flexible MDI found the Rapidcalc mobile phone app to be a useful self-management tool and additional features to further improve usability, such as connectivity with BG meter and food databases, shortcut options to economise data entry and web based storage of data, were identified. Further work is needed to ascertain specific features and benefit for those with lower health literacy.

Unified equation of state for neutron stars on a microscopic basis

NASA Astrophysics Data System (ADS)

Sharma, B. K.; Centelles, M.; Viñas, X.; Baldo, M.; Burgio, G. F.

2015-12-01

We derive a new equation of state (EoS) for neutron stars (NS) from the outer crust to the core based on modern microscopic calculations using the Argonne v18 potential plus three-body forces computed with the Urbana model. To deal with the inhomogeneous structures of matter in the NS crust, we use a recent nuclear energy density functional that is directly based on the same microscopic calculations, and which is able to reproduce the ground-state properties of nuclei along the periodic table. The EoS of the outer crust requires the masses of neutron-rich nuclei, which are obtained through Hartree-Fock-Bogoliubov calculations with the new functional when they are unknown experimentally. To compute the inner crust, Thomas-Fermi calculations in Wigner-Seitz cells are performed with the same functional. Existence of nuclear pasta is predicted in a range of average baryon densities between ≃0.067 fm-3 and ≃0.0825 fm-3, where the transition to the core takes place. The NS core is computed from the new nuclear EoS assuming non-exotic constituents (core of npeμ matter). In each region of the star, we discuss the comparison of the new EoS with previous EoSs for the complete NS structure, widely used in astrophysical calculations. The new microscopically derived EoS fulfills at the same time a NS maximum mass of 2 M⊙ with a radius of 10 km, and a 1.5 M⊙ NS with a radius of 11.6 km.

The relaxation matrix for symmetric tops with inversion symmetry. I. Effects of line coupling on self-broadened ν1 and pure rotational bands of NH3.

PubMed

Ma, Q; Boulet, C

2016-06-14

The Robert-Bonamy formalism has been commonly used to calculate half-widths and shifts of spectral lines for decades. This formalism is based on several approximations. Among them, two have not been fully addressed: the isolated line approximation and the neglect of coupling between the translational and internal motions. Recently, we have shown that the isolated line approximation is not necessary in developing semi-classical line shape theories. Based on this progress, we have been able to develop a new formalism that enables not only to reduce uncertainties on calculated half-widths and shifts, but also to model line mixing effects on spectra starting from the knowledge of the intermolecular potential. In our previous studies, the new formalism had been applied to linear and asymmetric-top molecules. In the present study, the method has been extended to symmetric-top molecules with inversion symmetry. As expected, the inversion splitting induces a complete failure of the isolated line approximation. We have calculated the complex relaxation matrices of self-broadened NH3. The half-widths and shifts in the ν1 and the pure rotational bands are reported in the present paper. When compared with measurements, the calculated half-widths match the experimental data very well, since the inapplicable isolated line approximation has been removed. With respect to the shifts, only qualitative results are obtained and discussed. Calculated off-diagonal elements of the relaxation matrix and a comparison with the observed line mixing effects are reported in the companion paper (Paper II).

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry. I. Effects of Line Coupling on Self-Broadened v (sub 1) and Pure Rotational Bands of NH3

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.

2016-01-01

The Robert-Bonamy formalism has been commonly used to calculate half-widths and shifts of spectral lines for decades. This formalism is based on several approximations. Among them, two have not been fully addressed: the isolated line approximation and the neglect of coupling between the translational and internal motions. Recently, we have shown that the isolated line approximation is not necessary in developing semi-classical line shape theories. Based on this progress, we have been able to develop a new formalism that enables not only to reduce uncertainties on calculated half-widths and shifts, but also to model line mixing effects on spectra starting from the knowledge of the intermolecular potential. In our previous studies, the new formalism had been applied to linear and asymmetric-top molecules. In the present study, the method has been extended to symmetric-top molecules with inversion symmetry. As expected, the inversion splitting induces a complete failure of the isolated line approximation. We have calculated the complex relaxation matrices of selfbroadened NH3. The half-widths and shifts in the ?1 and the pure rotational bands are reported in the present paper. When compared with measurements, the calculated half-widths match the experimental data very well, since the inapplicable isolated line approximation has been removed. With respect to the shifts, only qualitative results are obtained and discussed. Calculated off-diagonal elements of the relaxation matrix and a comparison with the observed line mixing effects are reported in the companion paper (Paper II).

The Occurrence Rate of Hot Jupiters

NASA Astrophysics Data System (ADS)

Rampalli, Rayna; Catanzarite, Joseph; Batalha, Natalie M.

2017-01-01

As the first kind of exoplanet to be discovered, hot Jupiters have always been objects of interest. Despite being prevalent in radial velocity and ground-based surveys, they were found to be much rarer based on Kepler observations. These data show a pile-up at radii of 9-22 Rearth and orbital periods of 1-10 days. Computing accurate occurrence rates can lend insight into planet-formation and migration-theories. To get a more accurate look, the idea of reliability was introduced. Each hot Jupiter candidate was assigned a reliability based on its location in the galactic plane and likelihood of being a false positive. Numbers were updated if ground-based follow-up indicated a candidate was indeed a false positive. These reliabilities were introduced into an occurrence rate calculation and yielded about a 12% decrease in occurrence rate for each period bin examined and a 25% decrease across all the bins. To get a better idea of the cause behind the pileup, occurrence rates based on parent stellar metallicity were calculated. As expected from previous work, higher metallicity stars yield higher occurrence rates. Future work includes examining period distributions in both the high metallicity and low metallicity sample for a better understanding and confirmation of the pile-up effect.

Comparison of a 3-D multi-group SN particle transport code with Monte Carlo for intracavitary brachytherapy of the cervix uteri.

PubMed

Gifford, Kent A; Wareing, Todd A; Failla, Gregory; Horton, John L; Eifel, Patricia J; Mourtada, Firas

2009-12-03

A patient dose distribution was calculated by a 3D multi-group S N particle transport code for intracavitary brachytherapy of the cervix uteri and compared to previously published Monte Carlo results. A Cs-137 LDR intracavitary brachytherapy CT data set was chosen from our clinical database. MCNPX version 2.5.c, was used to calculate the dose distribution. A 3D multi-group S N particle transport code, Attila version 6.1.1 was used to simulate the same patient. Each patient applicator was built in SolidWorks, a mechanical design package, and then assembled with a coordinate transformation and rotation for the patient. The SolidWorks exported applicator geometry was imported into Attila for calculation. Dose matrices were overlaid on the patient CT data set. Dose volume histograms and point doses were compared. The MCNPX calculation required 14.8 hours, whereas the Attila calculation required 22.2 minutes on a 1.8 GHz AMD Opteron CPU. Agreement between Attila and MCNPX dose calculations at the ICRU 38 points was within +/- 3%. Calculated doses to the 2 cc and 5 cc volumes of highest dose differed by not more than +/- 1.1% between the two codes. Dose and DVH overlays agreed well qualitatively. Attila can calculate dose accurately and efficiently for this Cs-137 CT-based patient geometry. Our data showed that a three-group cross-section set is adequate for Cs-137 computations. Future work is aimed at implementing an optimized version of Attila for radiotherapy calculations.

Comparison of a 3D multi‐group SN particle transport code with Monte Carlo for intercavitary brachytherapy of the cervix uteri

PubMed Central

Wareing, Todd A.; Failla, Gregory; Horton, John L.; Eifel, Patricia J.; Mourtada, Firas

2009-01-01

A patient dose distribution was calculated by a 3D multi‐group SN particle transport code for intracavitary brachytherapy of the cervix uteri and compared to previously published Monte Carlo results. A Cs‐137 LDR intracavitary brachytherapy CT data set was chosen from our clinical database. MCNPX version 2.5.c, was used to calculate the dose distribution. A 3D multi‐group SN particle transport code, Attila version 6.1.1 was used to simulate the same patient. Each patient applicator was built in SolidWorks, a mechanical design package, and then assembled with a coordinate transformation and rotation for the patient. The SolidWorks exported applicator geometry was imported into Attila for calculation. Dose matrices were overlaid on the patient CT data set. Dose volume histograms and point doses were compared. The MCNPX calculation required 14.8 hours, whereas the Attila calculation required 22.2 minutes on a 1.8 GHz AMD Opteron CPU. Agreement between Attila and MCNPX dose calculations at the ICRU 38 points was within ±3%. Calculated doses to the 2 cc and 5 cc volumes of highest dose differed by not more than ±1.1% between the two codes. Dose and DVH overlays agreed well qualitatively. Attila can calculate dose accurately and efficiently for this Cs‐137 CT‐based patient geometry. Our data showed that a three‐group cross‐section set is adequate for Cs‐137 computations. Future work is aimed at implementing an optimized version of Attila for radiotherapy calculations. PACS number: 87.53.Jw

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

NASA Astrophysics Data System (ADS)

Teitelbaum, Heshel; Caridade, Pedro J. S. B.; Varandas, António J. C.

2004-06-01

Classical trajectory calculations using the MERCURY/VENUS code have been carried out on the H+O2 reactive system using the DMBE-IV potential energy surface. The vibrational quantum number and the temperature were selected over the ranges v=0 to 15, and T=300 to 10 000 K, respectively. All other variables were averaged. Rate constants were determined for the energy transfer process, H+O2(v)-->H+O2(v''), for the bimolecular exchange process, H+O2(v)-->OH(v')+O, and for the dissociative process, H+O2(v)-->H+O+O. The dissociative process appears to be a mere extension of the process of transferring large amounts of energy. State-to-state rate constants are given for the exchange reaction, and they are in reasonable agreement with previous results, while the energy transfer and dissociative rate constants have never been reported previously. The lifetime distributions of the HO2 complex, calculated as a function of v and temperature, were used as a basis for determining the relative contributions of various vibrational states of O2 to the thermal rate coefficients for recombination at various pressures. This novel approach, based on the complex's ability to survive until it collides in a secondary process with an inert gas, is used here for the first time. Complete falloff curves for the recombination of H+O2 are also calculated over a wide range of temperatures and pressures. The combination of the two separate studies results in pressure- and temperature-dependent rate constants for H+O2(v)(+Ar)⇄HO2(+Ar). It is found that, unlike the exchange reaction, vibrational and rotational-translational energy are liabilities in promoting recombination.

A Direct Method to Extract Transient Sub-Gap Density of State (DOS) Based on Dual Gate Pulse Spectroscopy

NASA Astrophysics Data System (ADS)

Dai, Mingzhi; Khan, Karim; Zhang, Shengnan; Jiang, Kemin; Zhang, Xingye; Wang, Weiliang; Liang, Lingyan; Cao, Hongtao; Wang, Pengjun; Wang, Peng; Miao, Lijing; Qin, Haiming; Jiang, Jun; Xue, Lixin; Chu, Junhao

2016-06-01

Sub-gap density of states (DOS) is a key parameter to impact the electrical characteristics of semiconductor materials-based transistors in integrated circuits. Previously, spectroscopy methodologies for DOS extractions include the static methods, temperature dependent spectroscopy and photonic spectroscopy. However, they might involve lots of assumptions, calculations, temperature or optical impacts into the intrinsic distribution of DOS along the bandgap of the materials. A direct and simpler method is developed to extract the DOS distribution from amorphous oxide-based thin-film transistors (TFTs) based on Dual gate pulse spectroscopy (GPS), introducing less extrinsic factors such as temperature and laborious numerical mathematical analysis than conventional methods. From this direct measurement, the sub-gap DOS distribution shows a peak value on the band-gap edge and in the order of 1017-1021/(cm3·eV), which is consistent with the previous results. The results could be described with the model involving both Gaussian and exponential components. This tool is useful as a diagnostics for the electrical properties of oxide materials and this study will benefit their modeling and improvement of the electrical properties and thus broaden their applications.

Charged black holes in compactified spacetimes

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

Karlovini, Max; Unge, Rikard von

2005-11-15

We construct and investigate a compactified version of the four-dimensional Reissner-Nordstroem-Taub-NUT solution, generalizing the compactified Schwarzschild black hole that has been previously studied by several workers. Our approach to compactification is based on dimensional reduction with respect to the stationary Killing vector, resulting in three-dimensional gravity coupled to a nonlinear sigma model. Knowing that the original noncompactified solution corresponds to a target space geodesic, the problem can be linearized much in the same way as in the case of no electric or Taub-NUT charge. An interesting feature of the solution family is that, for nonzero electric charge but vanishing Taub-NUTmore » charge, the solution has a curvature singularity on a torus that surrounds the event horizon, but this singularity is removed when the Taub-NUT charge is switched on. We also treat the Schwarzschild case in a more complete way than has been done previously. In particular, the asymptotic solution (the Levi-Civita solution with the height coordinate made periodic) has to our knowledge only been calculated up to a determination of the mass parameter. The periodic Levi-Civita solution contains three essential parameters, however, and the remaining two are explicitly calculated here.« less

The fine nebula dust component: A key to chondrule formation by lightning

NASA Technical Reports Server (NTRS)

Wasson, J. T.; Rasmussen, K. L.

1994-01-01

Our assessment indicates that chondrule formation by lightning is indeed possible in the solar nebula. Previously the overriding objection to the lightning process of chondrule formation has been that low nebula pressures prevented the buildup of large potential differences. The breakdown potential is controlled by the mean free live distance of an electron. We calculate the mean free live distance in pure H2 gas at 2 AU to be approximately 500 m. A fine dust load constituting 4 wt% of the dust in the dusty midplane region leads to a reduced mean free live distance of only 7 m. Very conservatively we estimate the breakdown potential to be at least 10, 1.8, and 0.7 V/cm at 1, 2, and 3 AU respectively. We set the radius of the lightning bolt equal to the kinetic mean free path of the gas. Our calculations based on electron drift velocities in a fully ionized H2 gas show that first strike durations are 0.96, 3.4, and 7.0 ms at 1, 2, and 3 AU respectively, in much better accordance with the meteoritic evidence than previous estimates of 10-100 s.

Detection and Classification of Pole-Like Objects from Mobile Mapping Data

NASA Astrophysics Data System (ADS)

Fukano, K.; Masuda, H.

2015-08-01

Laser scanners on a vehicle-based mobile mapping system can capture 3D point-clouds of roads and roadside objects. Since roadside objects have to be maintained periodically, their 3D models are useful for planning maintenance tasks. In our previous work, we proposed a method for detecting cylindrical poles and planar plates in a point-cloud. However, it is often required to further classify pole-like objects into utility poles, streetlights, traffic signals and signs, which are managed by different organizations. In addition, our previous method may fail to extract low pole-like objects, which are often observed in urban residential areas. In this paper, we propose new methods for extracting and classifying pole-like objects. In our method, we robustly extract a wide variety of poles by converting point-clouds into wireframe models and calculating cross-sections between wireframe models and horizontal cutting planes. For classifying pole-like objects, we subdivide a pole-like object into five subsets by extracting poles and planes, and calculate feature values of each subset. Then we apply a supervised machine learning method using feature variables of subsets. In our experiments, our method could achieve excellent results for detection and classification of pole-like objects.

Structure and dynamics of ND3BF3 in the solid and gas phases: a combined NMR, neutron diffraction, and Ab initio study.

PubMed

Penner, Glenn H; Ruscitti, Bruno; Reynolds, Julie; Swainson, Ian

2002-12-30

The decrease in D-->A bond lengths, previously reported for some Lewis acid/base complexes, in going from the gas to the solid phases is investigated by obtaining an accurate crystal structure of solid ND(3)BF(3) by powder neutron diffraction. The B-N internuclear distance is 1.554(3) A, 0.118 A shorter than the most recent gas-phase microwave value and 0.121 A shorter than the single molecule geometry optimized (1.672 A, CISD/6-311++G(d,p)) bond length. The crystal structure also shows N-D.F-B hydrogen bonds. The effects of this change in structure and of intermolecular hydrogen-bonding on nuclear magnetic shielding (i.e., chemical shifts) and the nuclear quadrupolar coupling constants (QCC) are investigated by ab initio molecular orbital and density functional theory calculations. These calculations show that the nitrogen ((15)N and (14)N) and boron ((11)B and (10)B) chemical shifts should be rather insensitive to changes in r(BN) and that the concomitant changes in molecular structure. Calculations on hydrogen-bonded clusters, based on the crystal structure, indicate that H-bonding should also have very little effect on the chemical shifts. On the other hand, the (11)B and (14)N QCCs show large changes because of both effects. An analysis of the (10)B[(19)F] line shape in solid ND(3)(10)BF(3) yields a (11)B QCC of +/-0.130 MHz. This is reasonably close an earlier value of +/-0.080 MHz and the value of +/-0.050 MHz calculated for a [NH(3)BF(3)](4) cluster. The gas-phase value is 1.20 MHz. Temperature-dependent deuterium T(1) measurements yield an activation energy for rotation of the ND(3) group in solid ND(3)BF(3) of 9.5 +/- 0.1 kJ/mol. Simulations of the temperature-dependent T(1) anisotropy gave an E(a) of 9.5 +/- 0.2 kJ/mol and a preexponential factor, A, of 3.0 +/- 0.1 x 10(12) s(-)(1). Our calculated value for a [NH(3)BF(3)](4) cluster is 16.4 kJ/mol. Both are much higher than the previous value of 3.9 kJ/mol, from solid-state proton T(1) measurements.

Improved argument-FFT frequency offset estimation for QPSK coherent optical Systems

NASA Astrophysics Data System (ADS)

Han, Jilong; Li, Wei; Yuan, Zhilin; Li, Haitao; Huang, Liyan; Hu, Qianggao

2016-02-01

A frequency offset estimation (FOE) algorithm based on fast Fourier transform (FFT) of the signal's argument is investigated, which does not require removing the modulated data phase. In this paper, we analyze the flaw of the argument-FFT algorithm and propose a combined FOE algorithm, in which the absolute of frequency offset (FO) is accurately calculated by argument-FFT algorithm with a relatively large number of samples and the sign of FO is determined by FFT-based interpolation discrete Fourier transformation (DFT) algorithm with a relatively small number of samples. Compared with the previous algorithms based on argument-FFT, the proposed one has low complexity and can still effectively work with a relatively less number of samples.

Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics.

PubMed

Rampino, Sergio; Suleimanov, Yury V

2016-12-22

Thermal rate coefficients for the astrochemical reaction C + CH + → C 2 + + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polymer molecular dynamics (RPMD) on a recently published bond-order based potential energy surface and compared with previous Langevin capture model (LCM) and quasi-classical trajectory (QCT) calculations. Results show that there is a significant discrepancy between the RPMD rate coefficients and the previous theoretical results that can lead to overestimation of the rate coefficients for the title reaction by several orders of magnitude at very low temperatures. We argue that this can be attributed to a very challenging energy profile along the reaction coordinate for the title reaction, not taken into account in extenso by either the LCM or QCT approximation. In the absence of any rigorous quantum mechanical or experimental results, the computed RPMD rate coefficients represent state-of-the-art estimates to be included in astrochemical databases and kinetic networks.

National assessment of shoreline change—Summary statistics for updated vector shorelines and associated shoreline change data for the Gulf of Mexico and Southeast Atlantic coasts

USGS Publications Warehouse

Himmelstoss, Emily A.; Kratzmann, Meredith G.; Thieler, E. Robert

2017-07-18

Long-term rates of shoreline change for the Gulf of Mexico and Southeast Atlantic regions of the United States have been updated as part of the U.S. Geological Survey’s National Assessment of Shoreline Change project. Additional shoreline position data were used to compute rates where the previous rate-of-change assessment only included four shoreline positions at a given location. The long-term shoreline change rates also incorporate the proxy-datum bias correction to account for the unidirectional onshore bias of the proxy-based high water line shorelines relative to the datum-based mean high water shorelines. The calculation of uncertainty associated with the long-term average rates has also been updated to match refined methods used in other study regions of the National Assessment project. The average rates reported here have a reduced amount of uncertainty relative to those presented in the previous assessments for these two regions.

An Overview of a Trajectory-Based Solution for En Route and Terminal Area Self-Spacing: Seventh Revision

NASA Technical Reports Server (NTRS)

Abbott, Terence S.

2015-01-01

This paper presents an overview of the seventh revision to an algorithm specifically designed to support NASA's Airborne Precision Spacing concept. This paper supersedes the previous documentation and presents a modification to the algorithm referred to as the Airborne Spacing for Terminal Arrival Routes version 13 (ASTAR13). This airborne self-spacing concept contains both trajectory-based and state-based mechanisms for calculating the speeds required to achieve or maintain a precise spacing interval. The trajectory-based capability allows for spacing operations prior to the aircraft being on a common path. This algorithm was also designed specifically to support a standalone, non-integrated implementation in the spacing aircraft. This current revision to the algorithm adds the state-based capability in support of evolving industry standards relating to airborne self-spacing.

Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

NASA Astrophysics Data System (ADS)

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

2016-10-01

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and K0\\prime   =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10-5 K-1 GPa-1, and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10-2 GPa K-1. From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

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

Lin, Liyong, E-mail: linl@uphs.upenn.edu; Huang, Sheng; Kang, Minglei

Purpose: The purpose of this paper is to demonstrate the utility of a comprehensive test pattern in validating calculation models that include the halo component (low-dose tails) of proton pencil beam scanning (PBS) spots. Such a pattern has been used previously for quality assurance purposes to assess spot shape, position, and dose. Methods: In this study, a scintillation detector was used to measure the test pattern in air at isocenter for two proton beam energies (115 and 225 MeV) of two IBA universal nozzles (UN #1 and UN #2). Planar measurements were compared with calculated dose distributions based on themore » weighted superposition of location-independent (UN #1) or location-dependent (UN #2) spot profiles, previously measured using a pair-magnification method and between two nozzles. Results: Including the halo component below 1% of the central dose is shown to improve the gamma-map comparison between calculation and measurement from 94.9% to 98.4% using 2 mm/2% criteria for the 115 MeV proton beam of UN #1. In contrast, including the halo component below 1% of the central dose does not improve the gamma agreement for the 115 MeV proton beam of UN #2, due to the cutoff of the halo component at off-axis locations. When location-dependent spot profiles are used for calculation instead of spot profiles at central axis, the gamma agreement is improved from 98.0% to 99.5% using 2 mm/2% criteria. The two nozzles clearly have different characteristics, as a direct comparison of measured data shows a passing rate of 89.7% for the 115 MeV proton beam. At 225 MeV, the corresponding gamma comparisons agree better between measurement and calculation, and between measurements in the two nozzles. Conclusions: In addition to confirming the primary component of individual PBS spot profiles, a comprehensive test pattern is useful for the validation of the halo component at off-axis locations, especially for low energy protons.« less

Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene.

PubMed

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

2016-10-05

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and [Formula: see text]  =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10(-5) K(-1) GPa(-1), and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10(-2) GPa K(-1). From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

A probabilistic model for deriving soil quality criteria based on secondary poisoning of top predators. I. Model description and uncertainty analysis.

PubMed

Traas, T P; Luttik, R; Jongbloed, R H

1996-08-01

In previous studies, the risk of toxicant accumulation in food chains was used to calculate quality criteria for surface water and soil. A simple algorithm was used to calculate maximum permissable concentrations [MPC = no-observed-effect concentration/bioconcentration factor(NOEC/BCF)]. These studies were limited to simple food chains. This study presents a method to calculate MPCs for more complex food webs of predators. The previous method is expanded. First, toxicity data (NOECs) for several compounds were corrected for differences between laboratory animals and animals in the wild. Second, for each compound, it was assumed these NOECs were a sample of a log-logistic distribution of mammalian and avian NOECs. Third, bioaccumulation factors (BAFs) for major food items of predators were collected and were assumed to derive from different log-logistic distributions of BAFs. Fourth, MPCs for each compound were calculated using Monte Carlo sampling from NOEC and BAF distributions. An uncertainty analysis for cadmium was performed to identify the most uncertain parameters of the model. Model analysis indicated that most of the prediction uncertainty of the model can be ascribed to uncertainty of species sensitivity as expressed by NOECs. A very small proportion of model uncertainty is contributed by BAFs from food webs. Correction factors for the conversion of NOECs from laboratory conditions to the field have some influence on the final value of MPC5, but the total prediction uncertainty of the MPC is quite large. It is concluded that the uncertainty in species sensitivity is quite large. To avoid unethical toxicity testing with mammalian or avian predators, it cannot be avoided to use this uncertainty in the method proposed to calculate MPC distributions. The fifth percentile of the MPC is suggested as a safe value for top predators.

FreeSolv: A database of experimental and calculated hydration free energies, with input files

PubMed Central

Mobley, David L.; Guthrie, J. Peter

2014-01-01

This work provides a curated database of experimental and calculated hydration free energies for small neutral molecules in water, along with molecular structures, input files, references, and annotations. We call this the Free Solvation Database, or FreeSolv. Experimental values were taken from prior literature and will continue to be curated, with updated experimental references and data added as they become available. Calculated values are based on alchemical free energy calculations using molecular dynamics simulations. These used the GAFF small molecule force field in TIP3P water with AM1-BCC charges. Values were calculated with the GROMACS simulation package, with full details given in references cited within the database itself. This database builds in part on a previous, 504-molecule database containing similar information. However, additional curation of both experimental data and calculated values has been done here, and the total number of molecules is now up to 643. Additional information is now included in the database, such as SMILES strings, PubChem compound IDs, accurate reference DOIs, and others. One version of the database is provided in the Supporting Information of this article, but as ongoing updates are envisioned, the database is now versioned and hosted online. In addition to providing the database, this work describes its construction process. The database is available free-of-charge via http://www.escholarship.org/uc/item/6sd403pz. PMID:24928188

Thermophysical properties of paramagnetic Fe from first principles

NASA Astrophysics Data System (ADS)

Ehteshami, Hossein; Korzhavyi, Pavel A.

2017-12-01

A computationally efficient, yet general, free-energy modeling scheme is developed based on first-principles calculations. Finite-temperature disorder associated with the fast (electronic and magnetic) degrees of freedom is directly included in the electronic structure calculations, whereas the vibrational free energy is evaluated by a proposed model that uses elastic constants to calculate average sound velocity of the quasiharmonic Debye model. The proposed scheme is tested by calculating the lattice parameter, heat capacity, and single-crystal elastic constants of α -, γ -, and δ -iron as functions of temperature in the range 1000-1800 K. The calculations accurately reproduce the well-established experimental data on thermal expansion and heat capacity of γ - and δ -iron. Electronic and magnetic excitations are shown to account for about 20% of the heat capacity for the two phases. Nonphonon contributions to thermal expansion are 12% and 10% for α - and δ -Fe and about 30% for γ -Fe. The elastic properties predicted by the model are in good agreement with those obtained in previous theoretical treatments of paramagnetic phases of iron, as well as with the bulk moduli derived from isothermal compressibility measurements [N. Tsujino et al., Earth Planet. Sci. Lett. 375, 244 (2013), 10.1016/j.epsl.2013.05.040]. Less agreement is found between theoretically calculated and experimentally derived single-crystal elastic constants of γ - and δ -iron.

A simple web-based risk calculator (www.anastomoticleak.com) is superior to the surgeon's estimate of anastomotic leak after colon cancer resection.

PubMed

Sammour, T; Lewis, M; Thomas, M L; Lawrence, M J; Hunter, A; Moore, J W

2017-01-01

Anastomotic leak can be a devastating complication, and early prediction is difficult. The aim of this study is to prospectively validate a simple anastomotic leak risk calculator and compare its predictive value with the estimate of the primary operating surgeon. Consecutive patients undergoing elective or emergency colon cancer surgery with a primary anastomosis over a 1-year period were prospectively included. A recently published anastomotic leak risk nomogram was converted to an online calculator ( www.anastomoticleak.com ). The calculator-derived risk of anastomotic leak and the risk estimated by the primary operating surgeon were recorded at the completion of surgery. The primary outcome was anastomotic leak within 90 days as defined by previously published criteria. Area under receiver operating characteristic curve analysis (AUROC) was performed for both risk estimates. A total of 105 patients were screened for inclusion during the study period, of whom 83 met the inclusion criteria. The overall anastomotic leak rate was 9.6%. The anastomotic leak calculator was highly predictive of anastomotic leak (AUROC 0.84, P = 0.002), whereas the surgeon estimate was not predictive (AUROC 0.40, P = 0.243). A simple anastomotic leak risk calculator is significantly better at predicting anastomotic leak than the estimate of the primary surgeon. Further external validation on a larger data set is required.

Turbulent compressible fluid: Renormalization group analysis, scaling regimes, and anomalous scaling of advected scalar fields

NASA Astrophysics Data System (ADS)

Antonov, N. V.; Gulitskiy, N. M.; Kostenko, M. M.; Lučivjanský, T.

2017-03-01

We study a model of fully developed turbulence of a compressible fluid, based on the stochastic Navier-Stokes equation, by means of the field-theoretic renormalization group. In this approach, scaling properties are related to the fixed points of the renormalization group equations. Previous analysis of this model near the real-world space dimension 3 identified a scaling regime [N. V. Antonov et al., Theor. Math. Phys. 110, 305 (1997), 10.1007/BF02630456]. The aim of the present paper is to explore the existence of additional regimes, which could not be found using the direct perturbative approach of the previous work, and to analyze the crossover between different regimes. It seems possible to determine them near the special value of space dimension 4 in the framework of double y and ɛ expansion, where y is the exponent associated with the random force and ɛ =4 -d is the deviation from the space dimension 4. Our calculations show that there exists an additional fixed point that governs scaling behavior. Turbulent advection of a passive scalar (density) field by this velocity ensemble is considered as well. We demonstrate that various correlation functions of the scalar field exhibit anomalous scaling behavior in the inertial-convective range. The corresponding anomalous exponents, identified as scaling dimensions of certain composite fields, can be systematically calculated as a series in y and ɛ . All calculations are performed in the leading one-loop approximation.

Model calculated global, regional and megacity premature mortality due to air pollution

NASA Astrophysics Data System (ADS)

Lelieveld, J.; Barlas, C.; Giannadaki, D.; Pozzer, A.

2013-07-01

Air pollution by fine particulate matter (PM2.5) and ozone (O3) has increased strongly with industrialization and urbanization. We estimate the premature mortality rates and the years of human life lost (YLL) caused by anthropogenic PM2.5 and O3 in 2005 for epidemiological regions defined by the World Health Organization (WHO). This is based upon high-resolution global model calculations that resolve urban and industrial regions in greater detail compared to previous work. Results indicate that 69% of the global population is exposed to an annual mean anthropogenic PM2.5 concentration of >10 μg m-3 (WHO guideline) and 33% to > 25 μg m-3 (EU directive). We applied an epidemiological health impact function and find that especially in large countries with extensive suburban and rural populations, air pollution-induced mortality rates have been underestimated given that previous studies largely focused on the urban environment. We calculate a global respiratory mortality of about 773 thousand/year (YLL ≈ 5.2 million/year), 186 thousand/year by lung cancer (YLL ≈ 1.7 million/year) and 2.0 million/year by cardiovascular disease (YLL ≈ 14.3 million/year). The global mean per capita mortality caused by air pollution is about 0.1% yr-1. The highest premature mortality rates are found in the Southeast Asia and Western Pacific regions (about 25% and 46% of the global rate, respectively) where more than a dozen of the most highly polluted megacities are located.

The complete two-loop integrated jet thrust distribution in soft-collinear effective theory

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

von Manteuffel, Andreas; Schabinger, Robert M.; Zhu, Hua Xing

2014-03-01

In this work, we complete the calculation of the soft part of the two-loop integrated jet thrust distribution in e+e- annihilation. This jet mass observable is based on the thrust cone jet algorithm, which involves a veto scale for out-of-jet radiation. The previously uncomputed part of our result depends in a complicated way on the jet cone size, r, and at intermediate stages of the calculation we actually encounter a new class of multiple polylogarithms. We employ an extension of the coproduct calculus to systematically exploit functional relations and represent our results concisely. In contrast to the individual contributions, themore » sum of all global terms can be expressed in terms of classical polylogarithms. Our explicit two-loop calculation enables us to clarify the small r picture discussed in earlier work. In particular, we show that the resummation of the logarithms of r that appear in the previously uncomputed part of the two-loop integrated jet thrust distribution is inextricably linked to the resummation of the non-global logarithms. Furthermore, we find that the logarithms of r which cannot be absorbed into the non-global logarithms in the way advocated in earlier work have coefficients fixed by the two-loop cusp anomalous dimension. We also show that in many cases one can straightforwardly predict potentially large logarithmic contributions to the integrated jet thrust distribution at L loops by making use of analogous contributions to the simpler integrated hemisphere soft function.« less

Synthesis of novel stable compounds in the phosphorous-nitrogen system under pressure

NASA Astrophysics Data System (ADS)

Stavrou, Elissaios; Batyrev, Iskander; Ciezak-Jenkins, Jennifer; Grivickas, Paulius; Zaug, Joseph; Greenberg, Eran; Kunz, Martin

2017-06-01

We explore the possible formation of stable, and metastable at ambient conditions, polynitrogen compounds in the P-N system under pressure using in situ X-ray diffraction and Raman spectroscopy in synergy with first-principles evolutionary structural search algorithms (USPEX). We have performed numerous synthesis experiments at pressures from near ambient up to +50 GPa using both a mixture of elemental P and N2 and relevant precursors such as P3N5. Calculation of P-N extended structures at 10, 30, and 50 GPa was done using USPEX based on density functional theory (DFT) plane-waves calculations (VASP) with ultrasoft pseudopotentials. Full convex plot was found for N rich concentrations of P-N binary system. Variable content calculations were complemented by fixed concentration calculations at certain nitrogen rich concentration. Stable structures refined by DFT calculations using norm-concerning pseudopotentials. A comparison between our results and previous studies in the same system will be also given. Part of this work was performed under the auspices of the U. S. DoE by LLNS, LLC under Contract DE-AC52-07NA27344. We thank the Joint DoD/DOE Munitions Technology Development Program and the HE science C-II program at LLNL for supporting this study.

Thermodynamic properties by Equation of state of liquid sodium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures.

PubMed

Sloma, Michael F; Mathews, David H

2016-12-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. © 2016 Sloma and Mathews; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Numerical model of the plasma formation at electron beam welding

NASA Astrophysics Data System (ADS)

Trushnikov, D. N.; Mladenov, G. M.

2015-01-01

The model of plasma formation in the keyhole in liquid metal as well as above the electron beam welding zone is described. The model is based on solution of two equations for the density of electrons and the mean electron energy. The mass transfer of heavy plasma particles (neutral atoms, excited atoms, and ions) is taken into account in the analysis by the diffusion equation for a multicomponent mixture. The electrostatic field is calculated using the Poisson equation. Thermionic electron emission is calculated for the keyhole wall. The ionization intensity of the vapors due to beam electrons and high-energy secondary and backscattered electrons is calibrated using the plasma parameters when there is no polarized collector electrode above the welding zone. The calculated data are in good agreement with experimental data. Results for the plasma parameters for excitation of a non-independent discharge are given. It is shown that there is a need to take into account the effect of a strong electric field near the keyhole walls on electron emission (the Schottky effect) in the calculation of the current for a non-independent discharge (hot cathode gas discharge). The calculated electron drift velocities are much bigger than the velocity at which current instabilities arise. This confirms the hypothesis for ion-acoustic instabilities, observed experimentally in previous research.

Transport calculation of neutrons leaked to the surroundings of the facilities by the JCO criticality accident in Tokai-mura.

PubMed

Imanaka, T

2001-09-01

A transport calculation of the neutrons leaked to the environment by the JCO criticality accident was carried out based on three-dimensional geometrical models of the buildings within the JCO territory. Our work started from an initial step to simulate the leakage process of neutrons from the precipitation tank, and proceeded to a step to calculate the neutron propagation throughout the JCO facilities. The total fission number during the accident in the precipitation tank was evaluated to be 2.5 x 10(18) by comparing the calculated neutron-induced activities per 235U fission with the measured values in a stainless-steel net sample taken 2 m from the precipitation tank. Shield effects by various structures within the JCO facilities were evaluated by comparing the present results with a previous calculation using two-dimensional models which suppose a point source of the fission spectrum in the air above the ground without any shield structures. The shield effect by the precipitation tank, itself, was obtained to be a factor of 3. The shield factor by the conversion building varied between 1.1 and 2, depending on the direction from the building. The shield effect by the surrounding buildings within the JCO territory was between I and 5, also depending on the direction.

Real-time estimation of prostate tumor rotation and translation with a kV imaging system based on an iterative closest point algorithm.

PubMed

Tehrani, Joubin Nasehi; O'Brien, Ricky T; Poulsen, Per Rugaard; Keall, Paul

2013-12-07

Previous studies have shown that during cancer radiotherapy a small translation or rotation of the tumor can lead to errors in dose delivery. Current best practice in radiotherapy accounts for tumor translations, but is unable to address rotation due to a lack of a reliable real-time estimate. We have developed a method based on the iterative closest point (ICP) algorithm that can compute rotation from kilovoltage x-ray images acquired during radiation treatment delivery. A total of 11 748 kilovoltage (kV) images acquired from ten patients (one fraction for each patient) were used to evaluate our tumor rotation algorithm. For each kV image, the three dimensional coordinates of three fiducial markers inside the prostate were calculated. The three dimensional coordinates were used as input to the ICP algorithm to calculate the real-time tumor rotation and translation around three axes. The results show that the root mean square error was improved for real-time calculation of tumor displacement from a mean of 0.97 mm with the stand alone translation to a mean of 0.16 mm by adding real-time rotation and translation displacement with the ICP algorithm. The standard deviation (SD) of rotation for the ten patients was 2.3°, 0.89° and 0.72° for rotation around the right-left (RL), anterior-posterior (AP) and superior-inferior (SI) directions respectively. The correlation between all six degrees of freedom showed that the highest correlation belonged to the AP and SI translation with a correlation of 0.67. The second highest correlation in our study was between the rotation around RL and rotation around AP, with a correlation of -0.33. Our real-time algorithm for calculation of rotation also confirms previous studies that have shown the maximum SD belongs to AP translation and rotation around RL. ICP is a reliable and fast algorithm for estimating real-time tumor rotation which could create a pathway to investigational clinical treatment studies requiring real-time measurement and adaptation to tumor rotation.

Real-time estimation of prostate tumor rotation and translation with a kV imaging system based on an iterative closest point algorithm

NASA Astrophysics Data System (ADS)

Nasehi Tehrani, Joubin; O'Brien, Ricky T.; Rugaard Poulsen, Per; Keall, Paul

2013-12-01

Previous studies have shown that during cancer radiotherapy a small translation or rotation of the tumor can lead to errors in dose delivery. Current best practice in radiotherapy accounts for tumor translations, but is unable to address rotation due to a lack of a reliable real-time estimate. We have developed a method based on the iterative closest point (ICP) algorithm that can compute rotation from kilovoltage x-ray images acquired during radiation treatment delivery. A total of 11 748 kilovoltage (kV) images acquired from ten patients (one fraction for each patient) were used to evaluate our tumor rotation algorithm. For each kV image, the three dimensional coordinates of three fiducial markers inside the prostate were calculated. The three dimensional coordinates were used as input to the ICP algorithm to calculate the real-time tumor rotation and translation around three axes. The results show that the root mean square error was improved for real-time calculation of tumor displacement from a mean of 0.97 mm with the stand alone translation to a mean of 0.16 mm by adding real-time rotation and translation displacement with the ICP algorithm. The standard deviation (SD) of rotation for the ten patients was 2.3°, 0.89° and 0.72° for rotation around the right-left (RL), anterior-posterior (AP) and superior-inferior (SI) directions respectively. The correlation between all six degrees of freedom showed that the highest correlation belonged to the AP and SI translation with a correlation of 0.67. The second highest correlation in our study was between the rotation around RL and rotation around AP, with a correlation of -0.33. Our real-time algorithm for calculation of rotation also confirms previous studies that have shown the maximum SD belongs to AP translation and rotation around RL. ICP is a reliable and fast algorithm for estimating real-time tumor rotation which could create a pathway to investigational clinical treatment studies requiring real-time measurement and adaptation to tumor rotation.

Mean-field and linear regime approach to magnetic hyperthermia of core-shell nanoparticles: can tiny nanostructures fight cancer?

NASA Astrophysics Data System (ADS)

Carrião, Marcus S.; Bakuzis, Andris F.

2016-04-01

The phenomenon of heat dissipation by magnetic materials interacting with an alternating magnetic field, known as magnetic hyperthermia, is an emergent and promising therapy for many diseases, mainly cancer. Here, a magnetic hyperthermia model for core-shell nanoparticles is developed. The theoretical calculation, different from previous models, highlights the importance of heterogeneity by identifying the role of surface and core spins on nanoparticle heat generation. We found that the most efficient nanoparticles should be obtained by selecting materials to reduce the surface to core damping factor ratio, increasing the interface exchange parameter and tuning the surface to core anisotropy ratio for each material combination. From our results we propose a novel heat-based hyperthermia strategy with the focus on improving the heating efficiency of small sized nanoparticles instead of larger ones. This approach might have important implications for cancer treatment and could help improving clinical efficacy.The phenomenon of heat dissipation by magnetic materials interacting with an alternating magnetic field, known as magnetic hyperthermia, is an emergent and promising therapy for many diseases, mainly cancer. Here, a magnetic hyperthermia model for core-shell nanoparticles is developed. The theoretical calculation, different from previous models, highlights the importance of heterogeneity by identifying the role of surface and core spins on nanoparticle heat generation. We found that the most efficient nanoparticles should be obtained by selecting materials to reduce the surface to core damping factor ratio, increasing the interface exchange parameter and tuning the surface to core anisotropy ratio for each material combination. From our results we propose a novel heat-based hyperthermia strategy with the focus on improving the heating efficiency of small sized nanoparticles instead of larger ones. This approach might have important implications for cancer treatment and could help improving clinical efficacy. Electronic supplementary information (ESI) available: Unit cells per region calculation; core-shell Hamiltonian; magnetisation description functions; energy argument of Brillouin function; polydisperse models; details of experimental procedure; LRT versus core-shell model; model calculation software; and shell thickness study. See DOI: 10.1039/C5NR09093H

The longitudinal study of turnover and the cost of turnover in emergency medical services.

PubMed

Patterson, P Daniel; Jones, Cheryl B; Hubble, Michael W; Carr, Matthew; Weaver, Matthew D; Engberg, John; Castle, Nicholas

2010-01-01

Few studies have examined employee turnover and associated costs in emergency medical services (EMS). To quantify the mean annual rate of turnover, total median cost of turnover, and median cost per termination in a diverse sample of EMS agencies. A convenience sample of 40 EMS agencies was followed over a six-month period. Internet, telephone, and on-site data-collection methods were used to document terminations, new hires, open positions, and costs associated with turnover. The cost associated with turnover was calculated based on a modified version of the Nursing Turnover Cost Calculation Methodology (NTCCM). The NTCCM identified direct and indirect costs through a series of questions that agency administrators answered monthly during the study period. A previously tested measure of turnover to calculate the mean annual rate of turnover was used. All calculations were weighted by the size of the EMS agency roster. The mean annual rate of turnover, total median cost of turnover, and median cost per termination were determined for three categories of agency staff mix: all-paid staff, mix of paid and volunteer (mixed) staff, and all-volunteer staff. The overall weighted mean annual rate of turnover was 10.7%. This rate varied slightly across agency staffing mix (all-paid = 10.2%, mixed = 12.3%, all-volunteer = 12.4%). Among agencies that experienced turnover (n = 25), the weighted median cost of turnover was $71,613.75, which varied across agency staffing mix (all-paid = $86,452.05, mixed = $9,766.65, and all-volunteer = $0). The weighted median cost per termination was $6,871.51 and varied across agency staffing mix (all-paid = $7,161.38, mixed = $1,409.64, and all-volunteer = $0). Annual rates of turnover and costs associated with turnover vary widely across types of EMS agencies. The study's mean annual rate of turnover was lower than expected based on information appearing in the news media and EMS trade magazines. Findings provide estimates of two key workforce measures--turnover rates and costs--where previously none have existed. Local EMS directors and policymakers at all levels of government may find the results and study methodology useful toward designing and evaluating programs targeting the EMS workforce.

Precise algorithm to generate random sequential adsorption of hard polygons at saturation

NASA Astrophysics Data System (ADS)

Zhang, G.

2018-04-01

Random sequential adsorption (RSA) is a time-dependent packing process, in which particles of certain shapes are randomly and sequentially placed into an empty space without overlap. In the infinite-time limit, the density approaches a "saturation" limit. Although this limit has attracted particular research interest, the majority of past studies could only probe this limit by extrapolation. We have previously found an algorithm to reach this limit using finite computational time for spherical particles and could thus determine the saturation density of spheres with high accuracy. In this paper, we generalize this algorithm to generate saturated RSA packings of two-dimensional polygons. We also calculate the saturation density for regular polygons of three to ten sides and obtain results that are consistent with previous, extrapolation-based studies.

Precise algorithm to generate random sequential adsorption of hard polygons at saturation.

PubMed

Zhang, G

2018-04-01

Random sequential adsorption (RSA) is a time-dependent packing process, in which particles of certain shapes are randomly and sequentially placed into an empty space without overlap. In the infinite-time limit, the density approaches a "saturation" limit. Although this limit has attracted particular research interest, the majority of past studies could only probe this limit by extrapolation. We have previously found an algorithm to reach this limit using finite computational time for spherical particles and could thus determine the saturation density of spheres with high accuracy. In this paper, we generalize this algorithm to generate saturated RSA packings of two-dimensional polygons. We also calculate the saturation density for regular polygons of three to ten sides and obtain results that are consistent with previous, extrapolation-based studies.