Calculated Dynamic Characteristics of a Soft-Inplane Hingeless Rotor Helicopter

NASA Technical Reports Server (NTRS)

Johnson, W.

1977-01-01

Calculated dynamic characteristics of a representative soft-inplane hingeless rotor helicopter are presented. The flight dynamics as a function of speed and gross weight are given. The requirements for accurate analytical modelling of this helicopter are established. The influence of the horizontal tail size, the rotor precone, the blade sweep, and the blade center of gravity/aerodynamic center offset on the calculated flight dynamics and aeroelastic stability are examined. The calculations show no evidence of an air resonance stability problem with this aircraft.

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

PubMed

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

NASA Astrophysics Data System (ADS)

Mubarak, A. A.; Al-Omari, Saleh

2015-05-01

We present first-principles calculations of the structural, elastic, electronic, magnetic and optical properties for RbFeF3 and RbNiF3. The full-potential linear augmented plan wave (FP-LAPW) method within the density functional theory was utilized to perform the present calculations. We employed the generalized gradient approximation as exchange-correlation potential. It was found that the calculated analytical lattice parameters agree with previous studies. The analysis of elastic constants showed that the present compounds are elastically stable and anisotropic. Moreover, both compounds are classified as a ductile compound. The calculations of the band structure and density functional theory revealed that the RbFeF3 compound has a half-metallic behavior while the RbNiF3 compound has a semiconductor behavior with indirect (M-Γ) band gap. The ferromagnetic behavior was studied for both compounds. The optical properties were calculated for the radiation of up to 40 eV. A beneficial optics technology is predicted as revealed from the optical spectra.

Two-band analysis of hole mobility and Hall factor for heavily carbon-doped p-type GaAs

NASA Astrophysics Data System (ADS)

Kim, B. W.; Majerfeld, A.

1996-02-01

We solve a pair of Boltzmann transport equations based on an interacting two-isotropic-band model in a general way first to get transport parameters corresponding to the relaxation time. We present a simple method to calculate effective relaxation times, separately for each band, which compensate for the inherent deficiencies in using the relaxation time concept for polar optical-phonon scattering. Formulas for calculating momentum relaxation times in the two-band model are presented for all the major scattering mechanisms of p-type GaAs for simple, practical mobility calculations. In the newly proposed theoretical framework, first-principles calculations for the Hall mobility and Hall factor of p-type GaAs at room temperature are carried out with no adjustable parameters in order to obtain direct comparisons between the theory and recently available experimental results. In the calculations, the light-hole-band nonparabolicity is taken into account on the average by the use of energy-dependent effective mass obtained from the kṡp method and valence-band anisotropy is taken partly into account by the use the Wiley's overlap function.. The calculated Hall mobilities show a good agreement with our experimental data for carbon-doped p-GaAs samples in the range of degenerate hole densities. The calculated Hall factors show rH=1.25-1.75 over hole densities of 2×1017-1×1020 cm-3.

Analysis of oxidation of self-baking electrodes (Soederberg electrodes) by means of three-dimensional model

NASA Astrophysics Data System (ADS)

Pashnin, S. V.

2017-10-01

The paper presents the methodology and results of the development of the temperature dependence of the oxidation speed of the self-baking electrode (Soederberg Electrodes) in the ore-thermal furnaces. For the study of oxidation, the working ends of the self-baking electrodes, which were taken out from the ore-thermal furnaces after their scabbings, were used. The temperature of the electrode surface by its height was calculated with the help of the mathematical model of heat work of self-baking electrode. The comparison of electrode surface temperatures with the speed of oxidation of the electrode allowed one to obtain the temperature dependency of the oxidation of the lateral electrode surface. Comparison of the experimental data, obtained in the laboratory by various authors, showed their qualitative coincidence with results of calculations of the oxidation rate presented in this article. With the help of the mathematical model of temperatures fields of electrode, the calculations of the sizes of the cracks, appearing after burnout ribs, were performed. Calculations showed that the sizes of the cracks after the ribs burnout, calculated by means of the obtained temperature dependence, coincide with the experimental data with sufficient accuracy.

Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

NASA Astrophysics Data System (ADS)

Massidda, S.

1990-07-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

Relativistic quantum mechanical calculations of electron-impact broadening for spectral lines in Be-like ions

NASA Astrophysics Data System (ADS)

Duan, B.; Bari, M. A.; Wu, Z. Q.; Jun, Y.; Li, Y. M.; Wang, J. G.

2012-11-01

Aims: We present relativistic quantum mechanical calculations of electron-impact broadening of the singlet and triplet transition 2s3s ← 2s3p in four Be-like ions from N IV to Ne VII. Methods: In our theoretical calculations, the K-matrix and related symmetry information determined by the colliding systems are generated by the DARC codes. Results: A careful comparison between our calculations and experimental results shows good agreement. Our calculated widths of spectral lines also agree with earlier theoretical results. Our investigations provide new methods of calculating electron-impact broadening parameters for plasma diagnostics.

Present Status and Extensions of the Monte Carlo Performance Benchmark

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Petrovic, Bojan; Martin, William R.

2014-06-01

The NEA Monte Carlo Performance benchmark started in 2011 aiming to monitor over the years the abilities to perform a full-size Monte Carlo reactor core calculation with a detailed power production for each fuel pin with axial distribution. This paper gives an overview of the contributed results thus far. It shows that reaching a statistical accuracy of 1 % for most of the small fuel zones requires about 100 billion neutron histories. The efficiency of parallel execution of Monte Carlo codes on a large number of processor cores shows clear limitations for computer clusters with common type computer nodes. However, using true supercomputers the speedup of parallel calculations is increasing up to large numbers of processor cores. More experience is needed from calculations on true supercomputers using large numbers of processors in order to predict if the requested calculations can be done in a short time. As the specifications of the reactor geometry for this benchmark test are well suited for further investigations of full-core Monte Carlo calculations and a need is felt for testing other issues than its computational performance, proposals are presented for extending the benchmark to a suite of benchmark problems for evaluating fission source convergence for a system with a high dominance ratio, for coupling with thermal-hydraulics calculations to evaluate the use of different temperatures and coolant densities and to study the correctness and effectiveness of burnup calculations. Moreover, other contemporary proposals for a full-core calculation with realistic geometry and material composition will be discussed.

Separated transonic airfoil flow calculations with a nonequilibrium turbulence model

NASA Technical Reports Server (NTRS)

King, L. S.; Johnson, D. A.

1985-01-01

Navier-Stokes transonic airfoil calculations based on a recently developed nonequilibrium, turbulence closure model are presented for a supercritical airfoil section at transonic cruise conditions and for a conventional airfoil section at shock-induced stall conditions. Comparisons with experimental data are presented which show that this nonequilibrium closure model performs significantly better than the popular Baldwin-Lomax and Cebeci-Smith equilibrium algebraic models when there is boundary-layer separation that results from the inviscid-viscous interactions.

Analytical and quasi-Bayesian methods as development of the iterative approach for mixed radiation biodosimetry.

PubMed

Słonecka, Iwona; Łukasik, Krzysztof; Fornalski, Krzysztof W

2018-06-04

The present paper proposes two methods of calculating components of the dose absorbed by the human body after exposure to a mixed neutron and gamma radiation field. The article presents a novel approach to replace the common iterative method in its analytical form, thus reducing the calculation time. It also shows a possibility of estimating the neutron and gamma doses when their ratio in a mixed beam is not precisely known.

AEROFROSH: a shock condition calculator for multi-component fuel aerosol-laden flows

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

Campbell, Matthew Frederick; Haylett, D. R.; Davidson, D. F.

Here, this paper introduces an algorithm that determines the thermodynamic conditions behind incident and reflectedshocksinaerosol-ladenflows.Importantly,the algorithm accounts for the effects of droplet evaporation on post-shock properties. Additionally, this article describes an algorithm for resolving the effects of multiple-component- fuel droplets. This article presents the solution methodology and compares the results to those of another similar shock calculator. It also provides examples to show the impact of droplets on post-shock properties and the impact that multi-component fuel droplets have on shock experimental parameters. Finally, this paper presents a detailed uncertainty analysis of this algorithm’s calculations given typical exper- imental uncertainties

AEROFROSH: a shock condition calculator for multi-component fuel aerosol-laden flows

DOE PAGES

Campbell, Matthew Frederick; Haylett, D. R.; Davidson, D. F.; ...

2015-08-18

Here, this paper introduces an algorithm that determines the thermodynamic conditions behind incident and reflectedshocksinaerosol-ladenflows.Importantly,the algorithm accounts for the effects of droplet evaporation on post-shock properties. Additionally, this article describes an algorithm for resolving the effects of multiple-component- fuel droplets. This article presents the solution methodology and compares the results to those of another similar shock calculator. It also provides examples to show the impact of droplets on post-shock properties and the impact that multi-component fuel droplets have on shock experimental parameters. Finally, this paper presents a detailed uncertainty analysis of this algorithm’s calculations given typical exper- imental uncertainties

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2017-06-13

We present an extension of our graphics processing units (GPU)-accelerated quantum chemistry package to employ OpenCL compute kernels, which can be executed on a wide range of computing devices like CPUs, Intel Xeon Phi, and AMD GPUs. Here, we focus on the use of AMD GPUs and discuss differences as compared to CUDA-based calculations on NVIDIA GPUs. First illustrative timings are presented for hybrid density functional theory calculations using serial as well as parallel compute environments. The results show that AMD GPUs are as fast or faster than comparable NVIDIA GPUs and provide a viable alternative for quantum chemical applications.

A novel method for calculating relative free energy of similar molecules in two environments

NASA Astrophysics Data System (ADS)

Farhi, Asaf; Singh, Bipin

2017-03-01

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy, simple implementation, robustness and efficiency, which prevent the calculations from being automated and limit their use. Here we present an exact and complete decoupling analysis in which the partition functions of the compared systems decompose into the partition functions of the common and different subsystems. This decoupling analysis is applicable to submolecules with coupled degrees of freedom such as the methyl group and to any potential function (including the typical dihedral potentials), enabling to remove less terms in the transformation which results in a more efficient calculation. Then we show mathematically, in the context of partition function decoupling, that the two compared systems can be simulated separately, eliminating the need to design a composite system. We demonstrate the decoupling analysis and the separate transformations in a relative free energy calculation using MD simulations for a general force field and compare to another calculation and to experimental results. We present a unified soft-core technique that ensures the monotonicity of the numerically integrated function (analytical proof) which is important for the selection of intermediates. We show mathematically that in this soft-core technique the numerically integrated function can be non-steep only when we transform the systems separately, which can simplify the numerical integration. Finally, we show that when the systems have rugged energy landscape they can be equilibrated without introducing another sampling dimension which can also enable to use the simulation results for other free energy calculations.

Ab initio R-matrix calculations of e+-molecule scattering

NASA Technical Reports Server (NTRS)

Danby, Grahame; Tennyson, Jonathan

1990-01-01

The adaptation of the molecular R-matrix method, originally developed for electron-molecule collision studies, to positron scattering is discussed. Ab initio R-matrix calculations are presented for collisions of low energy positrons with a number of diatomic systems including H2, HF and N2. Differential elastic cross sections for positron-H2 show a minimum at about 45 deg for collision energies between 0.3 and 0.5 Ryd. The calculations predict a bound state of positronHF. Calculations on inelastic processes in N2 and O2 are also discussed.

Microwave emulations and tight-binding calculations of transport in polyacetylene

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene.

Calculations of turbulent separated flows

NASA Technical Reports Server (NTRS)

Zhu, J.; Shih, T. H.

1993-01-01

A numerical study of incompressible turbulent separated flows is carried out by using two-equation turbulence models of the K-epsilon type. On the basis of realizability analysis, a new formulation of the eddy-viscosity is proposed which ensures the positiveness of turbulent normal stresses - a realizability condition that most existing two-equation turbulence models are unable to satisfy. The present model is applied to calculate two backward-facing step flows. Calculations with the standard K-epsilon model and a recently developed RNG-based K-epsilon model are also made for comparison. The calculations are performed with a finite-volume method. A second-order accurate differencing scheme and sufficiently fine grids are used to ensure the numerical accuracy of solutions. The calculated results are compared with the experimental data for both mean and turbulent quantities. The comparison shows that the present model performs quite well for separated flows.

A numerical solution for thermoacoustic convection of fluids in low gravity

NASA Technical Reports Server (NTRS)

Spradley, L. W.; Bourgeois, S. V., Jr.; Fan, C.; Grodzka, P. G.

1973-01-01

A finite difference numerical technique for solving the differential equations which describe thermal convection of compressible fluids in low gravity are reported. Results of one-dimensional calculations are presented, and comparisons are made to previous solutions. The primary result presented is a one-dimensional radial model of the Apollo 14 heat flow and convection demonstration flight experiment. The numerical calculations show that thermally induced convective motion in a confined fluid can have significant effects on heat transfer in a low gravity environment.

Stellar atmosphere modeling of extremely hot, compact stars

NASA Astrophysics Data System (ADS)

Rauch, Thomas; Ringat, Ellen; Werner, Klaus

Present X-ray missions like Chandra and XMM-Newton provide excellent spectra of extremely hot white dwarfs, e.g. burst spectra of novae. Their analysis requires adequate NLTE model atmospheres. The Tuebingen Non-LTE Model-Atmosphere Package (TMAP) can calculate such model at-mospheres and spectral energy distributions at a high level of sophistication. We present a new grid of models that is calculated in the parameter range of novae and supersoft X-ray sources and show examples of their application.

Effect of steam addition on cycle performance of simple and recuperated gas turbines

NASA Technical Reports Server (NTRS)

Boyle, R. J.

1979-01-01

Results are presented for the cycle efficiency and specific power of simple and recuperated gas turbine cycles in which steam is generated and used to increase turbine flow. Calculations showed significant improvements in cycle efficiency and specific power by adding steam. The calculations were made using component efficiencies and loss assumptions typical of stationary powerplants. These results are presented for a range of operating temperatures and pressures. Relative heat exchanger size and the water use rate are also examined.

Testing of the ABBN-RF multigroup data library in photon transport calculations

NASA Astrophysics Data System (ADS)

Koscheev, Vladimir; Lomakov, Gleb; Manturov, Gennady; Tsiboulia, Anatoly

2017-09-01

Gamma radiation is produced via both of nuclear fuel and shield materials. Photon interaction is known with appropriate accuracy, but secondary gamma ray production known much less. The purpose of this work is studying secondary gamma ray production data from neutron induced reactions in iron and lead by using MCNP code and modern nuclear data as ROSFOND, ENDF/B-7.1, JEFF-3.2 and JENDL-4.0. Results of calculations show that all of these nuclear data have different photon production data from neutron induced reactions and have poor agreement with evaluated benchmark experiment. The ABBN-RF multigroup cross-section library is based on the ROSFOND data. It presented in two forms of micro cross sections: ABBN and MATXS formats. Comparison of group-wise calculations using both ABBN and MATXS data to point-wise calculations with the ROSFOND library shows a good agreement. The discrepancies between calculation and experimental C/E results in neutron spectra are in the limit of experimental errors. For the photon spectrum they are out of experimental errors. Results of calculations using group-wise and point-wise representation of cross sections show a good agreement both for photon and neutron spectra.

On some methods for improving time of reachability sets computation for the dynamic system control problem

NASA Astrophysics Data System (ADS)

Zimovets, Artem; Matviychuk, Alexander; Ushakov, Vladimir

2016-12-01

The paper presents two different approaches to reduce the time of computer calculation of reachability sets. First of these two approaches use different data structures for storing the reachability sets in the computer memory for calculation in single-threaded mode. Second approach is based on using parallel algorithms with reference to the data structures from the first approach. Within the framework of this paper parallel algorithm of approximate reachability set calculation on computer with SMP-architecture is proposed. The results of numerical modelling are presented in the form of tables which demonstrate high efficiency of parallel computing technology and also show how computing time depends on the used data structure.

Flutter calculations in three degrees of freedom

NASA Technical Reports Server (NTRS)

Theodorsen, Theodore; Garrick, I E

1942-01-01

The present paper is a continuation of the general study of flutter published in NACA reports nos. 496 and 685. The paper is mainly devoted to flutter in three degrees of freedom (bending, torsion, and aileron) for which a number of selected cases have been calculated and presented in graphical form. The results are analyzed and discussed with regard to the effects of structural damping, of fractional-span ailerons, and of mass-balancing. The analysis shows that more emphasis should be put on the effect of structural damping and less on mass-balancing. The conclusion is drawn that a definite minimum amount of structural damping, which is usually found to be present, is essential in the calculations for an adequate description of the flutter case. Theoretical flutter predictions are thus brought into closer agreement with the facts of experience. A brief discussion is included of a particular biplane that had experienced flutter at about 200 miles per hour. Some simplifications have been achieved in the method of calculation. (author)

Security camera resolution measurements: Horizontal TV lines versus modulation transfer function measurements.

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

Birch, Gabriel Carisle; Griffin, John Clark

2015-01-01

The horizontal television lines (HTVL) metric has been the primary quantity used by division 6000 related to camera resolution for high consequence security systems. This document shows HTVL measurements are fundamen- tally insufficient as a metric to determine camera resolution, and propose a quantitative, standards based methodology by measuring the camera system modulation transfer function (MTF), the most common and accepted metric of res- olution in the optical science community. Because HTVL calculations are easily misinterpreted or poorly defined, we present several scenarios in which HTVL is frequently reported, and discuss their problems. The MTF metric is discussed, and scenariosmore » are presented with calculations showing the application of such a metric.« less

Single Airfoil Gust Response Problem: Category 3, Problem 1

NASA Technical Reports Server (NTRS)

Scott, James R.

2004-01-01

An unsteady aerodynamic code, called GUST3D (ref. 3), has been developed to solve equation (8) for flows with periodic vortical disturbances. The code uses a frequency-domain approach with second-order central differences and a pressure radiation condition in the far field. GUST3D requires as input certain mean flow quantities which are calculated separately by a potential flow solver. The solver calculates the mean ow using a Gothert's Rule approximation (ref. 3). On the airfoil surface, it uses the solution calculated by the potential code FLO36 (ref. 4). Figures 1-2 show the mean pressure along the airfoil surface for the two airfoil geometries. In Figures 3 - 8, we present the RMS pressure on the airfoil surface. Each figure shows three GUST3D solutions (calculated on grids with different far-field boundary locations). Three solutions are shown to provide some indication of the numerical uncertainty in the results. Figures 9 - 13 present the acoustic intensity. We again show three solutions per case. Note that no results are presented for the k1 = k2 = 2.0 loaded airfoil case, as an acceptable solution could not be obtained. A few comments need to be made about the results shown. First, since the last Workshop, the GUST3D code has been substantially upgraded. This includes implementing a more accurate far-field boundary condition (ref. 5) and developing improved gridding capabilities. This is the reason for any differences that may exist between the present results and results from the last Workshop. Second, the intensity results on the circle R = 4C were obtained using a Kirchoff method (ref. 6). The Kirchoff surface was the circle R = 2C. Finally, the GUST3D code is most accurate for low reduced frequencies. A new domain decomposition approach (ref. 7) has been developed to improve accuracy. Both the single domain and domain decomposition approaches were used in generating the present results.

Ab initio SCF calculations on the potential energy surface of potassium cyanide (KCN)

NASA Astrophysics Data System (ADS)

Wormer, Paul E. S.; Tennyson, Jonathan

1981-08-01

The potential energy surface of KCN has been generated by ab initio SCF calculations in the region of equilibrium bond distances. An analytic representation of the surface is presented. The calculations show that the bonding between K and CN is ionic, and that the structure of KCN is triangular, which confirms recent experimental findings. The computed geometry is &KCN = 62.4°, rCK = 5.492a0, and rCN = 2.186a0.

Calculations of Exchange Bias in Thin Films with Ferromagnetic/Antiferromagnetic Interfaces

NASA Astrophysics Data System (ADS)

Koon, N. C.

1997-06-01

A microscopic explanation of exchange bias in thin films with compensated ferro/antiferromagnetic interfaces is presented. Full micromagnetic calculations show the interfacial exchange coupling to be relatively strong with a perpendicular orientation between the ferro/antiferromagnetic axis directions, similar to the classic ``spin-flop'' state in bulk antiferromagnets. With reasonable parameters the calculations predict bias fields comparable to those observed and provide a possible explanation for both anomalous high field rotational hysteresis and recently discovered ``positive'' exchange bias.

Calculation of Hamaker constants in non-aqueous fluid media

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

BELL,NELSON S.; DIMOS,DUANE B.

2000-05-09

Calculations of the Hamaker constants representing the van der Waals interactions between conductor, resistor and dielectric materials are performed using Lifshitz theory. The calculation of the parameters for the Ninham-Parsegian relationship for several non-aqueous liquids has been derived based on literature dielectric data. Discussion of the role of van der Waals forces in the dispersion of particles is given for understanding paste formulation. Experimental measurements of viscosity are presented to show the role of dispersant truncation of attractive van der Waals forces.

A geometric model for evaluating the effects of inter-fraction rectal motion during prostate radiotherapy

NASA Astrophysics Data System (ADS)

Pavel-Mititean, Luciana M.; Rowbottom, Carl G.; Hector, Charlotte L.; Partridge, Mike; Bortfeld, Thomas; Schlegel, Wolfgang

2004-06-01

A geometric model is presented which allows calculation of the dosimetric consequences of rectal motion in prostate radiotherapy. Variations in the position of the rectum are measured by repeat CT scanning during the courses of treatment of five patients. Dose distributions are calculated by applying the same conformal treatment plan to each imaged fraction and rectal dose-surface histograms produced. The 2D model allows isotropic expansion and contraction in the plane of each CT slice. By summing the dose to specific volume elements tracked by the model, composite dose distributions are produced that explicitly include measured inter-fraction motion for each patient. These are then used to estimate effective dose-surface histograms (DSHs) for the entire treatment. Results are presented showing the magnitudes of the measured target and rectal motion and showing the effects of this motion on the integral dose to the rectum. The possibility of using such information to calculate normal tissue complication probabilities (NTCP) is demonstrated and discussed.

Pair production of helicity-flipped neutrinos in supernovae

NASA Technical Reports Server (NTRS)

Perez, Armando; Gandhi, Raj

1989-01-01

The emissivity was calculated for the pair production of helicity-flipped neutrinos, in a way that can be used in supernova calculations. Also presented are simple estimates which show that such process can act as an efficient energy-loss mechanism in the shocked supernova core, and this fact is used to extract neutrino mass limits from SN 1987A neutrino observations.

Aerodynamic and aeroacoustic for wind turbine

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

Mohamed, Maizi; Rabah, Dizene

2015-03-10

This paper describes a hybrid approach forpredicting noise radiated from the rotating Wind Turbine (HAWT) blades, where the sources are extracted from an unsteady Reynolds-Averaged-Navier Stocks (URANS) simulation, ANSYS CFX 11.0, was used to calculate The near-field flow parameters around the blade surface that are necessary for FW-H codes. Comparisons with NREL Phase II experimental results are presented with respect to the pressure distributions for validating a capacity of the solver to calculate the near-field flow on and around the wind turbine blades, The results show that numerical data have a good agreement with experimental. The acoustic pressure, presented asmore » a sum of thickness and loading noise components, is analyzed by means of a discrete fast Fourier transformation for the presentation of the time acoustic time histories in the frequency domain. The results convincingly show that dipole source noise is the dominant noise source for this wind turbine.« less

'Quantum interference with slits' revisited

NASA Astrophysics Data System (ADS)

Rothman, Tony; Boughn, Stephen

2011-01-01

Marcella has presented a straightforward technique employing the Dirac formalism to calculate single- and double-slit interference patterns. He claims that no reference is made to classical optics or scattering theory and that his method therefore provides a purely quantum mechanical description of these experiments. He also presents his calculation as if no approximations are employed. We show that he implicitly makes the same approximations found in classical treatments of interference and that no new physics has been introduced. At the same time, some of the quantum mechanical arguments Marcella gives are, at best, misleading.

GRID BLACKOUT IN VACUUM TUBES

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

Hardin, K.D.

1961-06-01

A method which gives quantitative data is presented which allows for characterization of the grid blackout effect and is applicable to calculation of circuit degradation. Data are presented for several tube types which show developed bias and discharge time constants as a function of pulse input conditions. Blackout can seriously change the performance of any vacuum tube circuit which utilizes the tube in positive grid operation. The effects on CW oscillators and UHF mixers are discussed. An equivalent circuit which simulates some portions of the blackout phenomenon is presented and used to calculate effective capacitance and resistance associated with themore » grid surface. (auth)« less

Spectral statistics of the acoustic stadium

NASA Astrophysics Data System (ADS)

Méndez-Sánchez, R. A.; Báez, G.; Leyvraz, F.; Seligman, T. H.

2014-01-01

We calculate the normal-mode frequencies and wave amplitudes of the two-dimensional acoustical stadium. We also obtain the statistical properties of the acoustical spectrum and show that they agree with the results given by random matrix theory. Some normal-mode wave amplitudes showing scarring are presented.

Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

2017-01-01

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

Nanostructured Boron Nitride With High Water Dispersibility For Boron Neutron Capture Therapy

PubMed Central

Singh, Bikramjeet; Kaur, Gurpreet; Singh, Paviter; Singh, Kulwinder; Kumar, Baban; Vij, Ankush; Kumar, Manjeet; Bala, Rajni; Meena, Ramovatar; Singh, Ajay; Thakur, Anup; Kumar, Akshay

2016-01-01

Highly water dispersible boron based compounds are innovative and advanced materials which can be used in Boron Neutron Capture Therapy for cancer treatment (BNCT). Present study deals with the synthesis of highly water dispersible nanostructured Boron Nitride (BN). Unique and relatively low temperature synthesis route is the soul of present study. The morphological examinations (Scanning/transmission electron microscopy) of synthesized nanostructures showed that they are in transient phase from two dimensional hexagonal sheets to nanotubes. It is also supported by dual energy band gap of these materials calculated from UV- visible spectrum of the material. The theoretically calculated band gap also supports the same (calculated by virtual nano lab Software). X-ray diffraction (XRD) analysis shows that the synthesized material has deformed structure which is further supported by Raman spectroscopy. The structural aspect of high water disperse ability of BN is also studied. The ultra-high disperse ability which is a result of structural deformation make these nanostructures very useful in BNCT. Cytotoxicity studies on various cell lines (Hela(cervical cancer), human embryonic kidney (HEK-293) and human breast adenocarcinoma (MCF-7)) show that the synthesized nanostructures can be used for BNCT. PMID:27759052

Nanostructured Boron Nitride With High Water Dispersibility For Boron Neutron Capture Therapy

NASA Astrophysics Data System (ADS)

Singh, Bikramjeet; Kaur, Gurpreet; Singh, Paviter; Singh, Kulwinder; Kumar, Baban; Vij, Ankush; Kumar, Manjeet; Bala, Rajni; Meena, Ramovatar; Singh, Ajay; Thakur, Anup; Kumar, Akshay

2016-10-01

Highly water dispersible boron based compounds are innovative and advanced materials which can be used in Boron Neutron Capture Therapy for cancer treatment (BNCT). Present study deals with the synthesis of highly water dispersible nanostructured Boron Nitride (BN). Unique and relatively low temperature synthesis route is the soul of present study. The morphological examinations (Scanning/transmission electron microscopy) of synthesized nanostructures showed that they are in transient phase from two dimensional hexagonal sheets to nanotubes. It is also supported by dual energy band gap of these materials calculated from UV- visible spectrum of the material. The theoretically calculated band gap also supports the same (calculated by virtual nano lab Software). X-ray diffraction (XRD) analysis shows that the synthesized material has deformed structure which is further supported by Raman spectroscopy. The structural aspect of high water disperse ability of BN is also studied. The ultra-high disperse ability which is a result of structural deformation make these nanostructures very useful in BNCT. Cytotoxicity studies on various cell lines (Hela(cervical cancer), human embryonic kidney (HEK-293) and human breast adenocarcinoma (MCF-7)) show that the synthesized nanostructures can be used for BNCT.

A comparison of radiative transfer models for predicting the microwave emission from soils

NASA Technical Reports Server (NTRS)

Schmugge, T. J.; Choudhury, B. J.

1981-01-01

Noncoherent and coherent numerical models for predicting emission from soils are compared. Coherent models use the boundary conditions on the electric fields across the layer boundaries to calculate the radiation intensity, and noncoherent models consider radiation intensities directly. Interference may cause different results in the two approaches when coupling between soil layers in coherent models causes greater soil moisture sampling depths. Calculations performed at frequencies of 1.4 and 19.4 GHz show little difference between the models at 19.4 GHz, although differences are apparent at the lower frequency. A definition for an effective emissivity is also given for when a nonuniform temperature profile is present, and measurements made from a tower show good agreement with calculations from the coherent model.

Energy deposition calculated by PHITS code in Pb spallation target

NASA Astrophysics Data System (ADS)

Yu, Quanzhi

2016-01-01

Energy deposition in a Pb spallation target irradiated by high energetic protons was calculated by PHITS2.52 code. The validation of the energy deposition and neutron production calculated by PHITS code was performed. Results show good agreements between the simulation results and the experimental data. Detailed comparison shows that for the total energy deposition, PHITS simulation result was about 15% overestimation than that of the experimental data. For the energy deposition along the length of the Pb target, the discrepancy mainly presented at the front part of the Pb target. Calculation indicates that most of the energy deposition comes from the ionizations of the primary protons and the produced secondary particles. With the event generator mode of PHITS, the deposit energy distribution for the particles and the light nulclei is presented for the first time. It indicates that the primary protons with energy more than 100 MeV are the most contributors to the total energy deposition. The energy depositions peaking at 10 MeV and 0.1 MeV, are mainly caused by the electrons, pions, d, t, 3He and also α particles during the cascade process and the evaporation process, respectively. The energy deposition density caused by different proton beam profiles are also calculated and compared. Such calculation and analyses are much helpful for better understanding the physical mechanism of energy deposition in the spallation target, and greatly useful for the thermal hydraulic design of the spallation target.

Molecular dynamics test of the Brownian description of Na(+) motion in water

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.; Pratt, L. R.

1985-01-01

The present paper provides the results of molecular dynamics calculations on a Na(+) ion in aqueous solution. Attention is given to the sodium-oxygen and sodium-hydrogen radial distribution functions, the velocity autocorrelation function for the Na(+) ion, the autocorrelation function of the force on the stationary ion, and the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dyanmics in solution. It is pointed out that the presented calculations provide accurate data for testing theories of ion dynamics in solution. The conducted tests show that it is feasible to calculate Brownian friction constants for ions in aqueous solutions. It is found that for Na(+) under the considered conditions the Brownian mobility is in error by only 60 percent.

Hardness of H13 Tool Steel After Non-isothermal Tempering

NASA Astrophysics Data System (ADS)

Nelson, E.; Kohli, A.; Poirier, D. R.

2018-04-01

A direct method to calculate the tempering response of a tool steel (H13) that exhibits secondary hardening is presented. Based on the traditional method of presenting tempering response in terms of isothermal tempering, we show that the tempering response for a steel undergoing a non-isothermal tempering schedule can be predicted. Experiments comprised (1) isothermal tempering, (2) non-isothermal tempering pertaining to a relatively slow heating to process-temperature and (3) fast-heating cycles that are relevant to tempering by induction heating. After establishing the tempering response of the steel under simple isothermal conditions, the tempering response can be applied to non-isothermal tempering by using a numerical method to calculate the tempering parameter. Calculated results are verified by the experiments.

Evaluation of jamming efficiency for the protection of a single ground object

NASA Astrophysics Data System (ADS)

Matuszewski, Jan

2018-04-01

The electronic countermeasures (ECM) include methods to completely prevent or restrict the effective use of the electromagnetic spectrum by the opponent. The most widespread means of disorganizing the operation of electronic devices is to create active and passive radio-electronic jamming. The paper presents the way of jamming efficiency calculations for protecting ground objects against the radars mounted on the airborne platforms. The basic mathematical formulas for calculating the efficiency of active radar jamming are presented. The numerical calculations for ground object protection are made for two different electronic warfare scenarios: the jammer is placed very closely and in a determined distance from the protecting object. The results of these calculations are presented in the appropriate figures showing the minimal distance of effective jamming. The realization of effective radar jamming in electronic warfare systems depends mainly on the precise knowledge of radar and the jammer's technical parameters, the distance between them, the assumed value of the degradation coefficient, the conditions of electromagnetic energy propagation and the applied jamming method. The conclusions from these calculations facilitate making a decision regarding how jamming should be conducted to achieve high efficiency during the electronic warfare training.

An Evaluation of Aircraft Emissions Inventory Methodology by Comparisons with Reported Airline Data

NASA Technical Reports Server (NTRS)

Daggett, D. L.; Sutkus, D. J.; DuBois, D. P.; Baughcum, S. L.

1999-01-01

This report provides results of work done to evaluate the calculation methodology used in generating aircraft emissions inventories. Results from the inventory calculation methodology are compared to actual fuel consumption data. Results are also presented that show the sensitivity of calculated emissions to aircraft payload factors. Comparisons of departures made, ground track miles flown and total fuel consumed by selected air carriers were made between U.S. Dept. of Transportation (DOT) Form 41 data reported for 1992 and results of simplified aircraft emissions inventory calculations. These comparisons provide an indication of the magnitude of error that may be present in aircraft emissions inventories. To determine some of the factors responsible for the errors quantified in the DOT Form 41 analysis, a comparative study of in-flight fuel flow data for a specific operator's 747-400 fleet was conducted. Fuel consumption differences between the studied aircraft and the inventory calculation results may be attributable to several factors. Among these are longer flight times, greater actual aircraft weight and performance deterioration effects for the in-service aircraft. Results of a parametric study on the variation in fuel use and NOx emissions as a function of aircraft payload for different aircraft types are also presented.

Theoretical investigations of the optical spectra and g-shift in CsVX 3 ( X=Cl, Br, I)

NASA Astrophysics Data System (ADS)

Lei, Y.; He, W. S.; Zu, X. T.; Zhao, M. G.

2007-04-01

The paper presents a molecular orbital calculation of the optical spectra and g shift in CsVX 3 ( X=Cl, Br, I), in which the contribution due to the electrostatic parameter A0, the Trees correction, the spin-orbit coupling of the central transition metal ion and the ligand are included. In the present calculations, instead of the 10 parameters in the previous works, there are three fitting parameters because the appropriate double- ζ function of V is used. The calculated optical spectra and g shift agree well with the available experimental data. This indicates again that the double- ζ wave functions are the appropriate approximation in the calculation of the electronic structure properties. The results show that the contribution due to the 3s of the ligand and the conjunct action between the center metal ion and the ligand cannot been neglected.

An efficient method for hybrid density functional calculation with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

2018-03-01

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

NPR Reactor shield calculations

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

Peterson, E.G.

1961-09-27

At the request of IPD Personnel, calculations on neutron and gamma attenuation were made for the NPR shield. The calculations were made using a new shielding computer code developed for the IBM 7090. The calculations show the thermal neutron flux, total neutron dose rate, and gamma dose rate distribution through the entire shield assembly. The calculations show that the side and top primary shield design is adequate to reduce the radiation level below design tolerances. The radiation leakage through the front shield was higher than the design tolerances. Two alternate biological shield materials were studied for use on the frontmore » face. These two materials were iron serpentine concrete mixtures with densities of 245 lb/ft{sup 3} and 265 lb/ft{sup 3} (designated by I-S-245-P and I-S-265-P, respectively). Both of these concretes reduced the radiation below design tolerances. It is recommended that the present front face biological shield be changed from I-S-220-P to I-S-245-P. With this change the NPR shield is adequate according to these calculations. The calculations reported here do not include leakage through penetration in the shield.« less

Perturbative calculations in space-time having extra dimensions: The 6D single axial box anomaly

NASA Astrophysics Data System (ADS)

Fonseca, M. V. S.; Dallabona, G.; Battistel, O. A.

2014-11-01

A detailed investigation about the 6D single axial box anomalous amplitude is presented. The superficial degree of divergence involved, in the one-loop perturbative calculations, is quadratic and the corresponding theory is nonrenormalizable. In spite of this, we show that the phenomenon of anomaly can be clearly characterized in a completely analogous way as that of 4D single axial triangle anomaly. The required calculations are made within the context of a novel calculational strategy where the amplitudes are not modified in intermediary steps. Divergent integrals are, in fact, not really solved. Adequate representations for the internal propagators are adopted according to the degree of divergence involved, so that when the last Feynman rule is taken (integration over the loop momentum) all the dependence on the internal (arbitrary) momenta are placed only in finite integrals. In the divergent structures emerging, no physical parameter is present and such objects are not really integrated. Only very general properties are assumed for such quantities which are universal (all space-time dimensions). The consistency of the perturbative calculations fixes some relations among the divergent integrals so that all the potentially ambiguous terms can be automatically removed. In spite of the absence of ambiguities, the emerging results allow us to give a clear and transparent description of the anomaly. The present investigation confirms the point of view stated by the same prescription for the well-known 2D axial-vector (AV) two-point and 4D single (AVV) and triple (AAA) axial-vector anomalies: the anomalous amplitudes need not be assumed as ambiguous quantities to allow an adequate description of the anomalies. We show also that a surprising, but natural, connection between the coupling of fermions with a pseudoscalar tensor field is found. In addition, we show that the crucial mathematical aspects of the problem are deeply related to a recently arisen controversy involving the evaluation of the Higgs Boson decay and the question of unicity in the dimensional regularization.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Protonium Formation in Collisions of Antiprotons with Hydrogen Molecules

NASA Astrophysics Data System (ADS)

Cohen, James S.

1997-04-01

The first full-dynamics calculation of barp capture by the H2 molecule has been performed using the quasiclassical Kirschbaum-Wilets method with modifications for accurate treatment of the molecular structure. It had been speculated in calculations of heavy-negative-particle (μ^-) capture by the H atom(J. S. Cohen, R. L. Martin, and W. R. Wadt, Phys. Rev. A 27), 1821 (1983). that the capture cross section for the H2 molecule might be smaller than that for the atom at very low energies (based on the absence of adiabatic ionization for the molecule) but larger at higher energies (based on the molecule having two electrons and a higher ionization potential). This speculation seemed to be borne out by a diabatic-states calculation,(G. Ya. Korenman and V. P. Popov, AIP Conference Proceedings 181, p. 145 (1989).) which showed the two cross sections crossing at a center-of-mass energy of ~8 eV. However, both the qualitative argument and that calculation neglected the molecular vibrational and rotational dynamics. The present calculations show that the molecular degrees of freedom of the target are important and that the molecular capture cross section is always larger and extends to a higher collision energy ( ~80 eV vs. ~25 eV) than the atomic cross section. The distribution of n and l quantum numbers of the captured barp will also be presented.

Microscopic calculations of nuclear and neutron matter, symmetry energy and neutron stars

DOE PAGES

Gandolfi, S.

2015-02-01

We present Quantum Monte Carlo calculations of the equation of state of neutron matter. The equation of state is directly related to the symmetry energy and determines the mass and radius of neutron stars, providing then a connection between terrestrial experiments and astronomical observations. As a result, we also show preliminary results of the equation of state of nuclear matter.

Influence of the refractive index and dispersion of spectacle lens on its imaging properties

NASA Astrophysics Data System (ADS)

Miks, Antonin; Novak, Jiri; Novak, Pavel

2007-12-01

The paper shows an influence of the refractive index and dispersion of the spectacle lens on its imaging properties. Relations are presented for calculation of radii of curvature of anastigmatic spectacle lenses and their chromatic aberration. Moreover, the formulas are derived for calculation of the change of astigmatism of spectacle lens due to dispersion of spectacle lens material.

Development and testing of a European Union-wide farm-level carbon calculator

PubMed Central

Tuomisto, Hanna L; De Camillis, Camillo; Leip, Adrian; Nisini, Luigi; Pelletier, Nathan; Haastrup, Palle

2015-01-01

Direct greenhouse gas (GHG) emissions from agriculture accounted for approximately 10% of total European Union (EU) emissions in 2010. To reduce farming-related GHG emissions, appropriate policy measures and supporting tools for promoting low-C farming practices may be efficacious. This article presents the methodology and testing results of a new EU-wide, farm-level C footprint calculator. The Carbon Calculator quantifies GHG emissions based on international standards and technical specifications on Life Cycle Assessment (LCA) and C footprinting. The tool delivers its results both at the farm level and as allocated to up to 5 main products of the farm. In addition to the quantification of GHG emissions, the calculator proposes mitigation options and sequestration actions that may be suitable for individual farms. The results obtained during a survey made on 54 farms from 8 EU Member States are presented. These farms were selected in view of representing the diversity of farm types across different environmental zones in the EU. The results of the C footprint of products in the data set show wide range of variation between minimum and maximum values. The results of the mitigation actions showed that the tool can help identify practices that can lead to substantial emission reductions. To avoid burden-shifting from climate change to other environmental issues, the future improvements of the tool should include incorporation of other environmental impact categories in place of solely focusing on GHG emissions. Integr Environ Assess Manag 2015;11:404–416. © 2015 The Authors. Published by Wiley Periodicals, Inc. on behalf of SETAC. Key Points The methodology and testing results of a new European Union-wide, farm-level carbon calculator are presented. The Carbon Calculator reports life cycle assessment-based greenhouse gas emissions at farm and product levels and recommends farm- specific mitigation actions. Based on the results obtained from testing the tool in 54 farms in 8 European countries, it was found that the product-level carbon footprint results are comparable with those of other studies focusing on similar products. The results of the mitigation actions showed that the tool can help identify practices that can lead to substantial emission reductions. PMID:25655187

Communication: Finite size correction in periodic coupled cluster theory calculations of solids.

PubMed

Liao, Ke; Grüneis, Andreas

2016-10-14

We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.

Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2004-03-01

The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was theoretically investigated and the density functional theory calculation and fragment analysis results are presented. A variety of vibrational spectroscopic properties, local and normal mode frequencies, coupling constant, dipole, and rotational strengths, are calculated by varying two dihedral angles determining the three-dimensional ADA conformation. Considering two monopeptide fragments separately, we show that the amide I vibrational circular dichroism of the ADA can be quantitatively predicted. For several representative conformations of the model ADA, vibrational circular dichroism spectra are calculated by using both the density functional theory calculation and fragment analysis methods.

High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

NASA Technical Reports Server (NTRS)

Yu, S. C.; Spain, I. L.; Skelton, E. F.

1978-01-01

New experimental results are reported for structural transitions at high pressure in several III-V compounds and two II-VI compounds. These data, together with earlier results, are then compared with the predictions of model calculations of Van Vechten. Experimental transition pressures are often at variance with calculated values. However, his calculation assumes that the high pressure phase is metallic, with the beta-Sn structure. The present results show that several compounds assume an ionic NaCl structure at high pressure, while others have neither the beta-Sn nor NaCl structure.

Spin-exchange effects in elastic electron-radical collisions

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

Fujimoto, M. M.; Michelin, S. E.; Iga, I.

2006-01-15

This work presents a theoretical investigation on the spin-exchange effects in the low-energy elastic electron-C{sub 2}O radical collisions. Spin-polarization differential and integral cross sections calculated in the 1-10-eV energy range are reported. Our calculation has shown that the exchange between the scattering and unpaired target electron is strongly influenced by the occurrence of shape resonances. More specifically, our calculated rotationally summed spin-polarization fractions show significant deviation from unity in the resonance region. An analysis of the contributions from individual rotational transitions is also made.

On the mechanics of cerebral aneurysms: experimental research and numerical simulation

NASA Astrophysics Data System (ADS)

Parshin, D. V.; Kuianova, I. O.; Yunoshev, A. S.; Ovsyannikov, K. S.; Dubovoy, A. V.

2017-10-01

This research extends existing experimental data for CA tissues [1, 2] and presents the preliminary results of numerical calculations. Experiments were performed to measure aneurysm wall stiffness and the data obtained was analyzed. To reconstruct the geometry of the CAs, DICOM images of real patients with aneurysms and ITK Snap [3] were used. In addition, numerical calculations were performed in ANSYS (commercial software, License of Lavrentyev Institute of Hydrodynamics). The results of these numerical calculations show a high level of agreement with experimental data from previous literature.

Origin of Lβ20 satellite in higher Z elements

NASA Astrophysics Data System (ADS)

Trivedi, Rajeev K.; Kendurkar, Renuka; Shrivastava, B. D.

2017-05-01

One of the satellite lines accompanied with the intense diagram line Lβ2 (L3-N5) on the higher energy side, is the satellite β20 in the elements from 71Lu to 84Po, 88Ra, 90Th and 92U. Shahlot and Soni have theoretically investigated this satellite and have found all the possible transitions using jj coupling scheme using Hartree-Fock-Slater formulae. A perusal of their results shows that in some cases the agreement between theoretical and experimental values is not so good. Hence, in the present investigation we have tried alternative calculations by using the tables of Parente et al. While these calculations are relativistic ab initio calculations, those of Shahlot and Soni are non-relativistic semi-empirical calculations. Considering the same grouping of transition schemes as assigned by Shahlot and Soni, calculations have been done by us using the tables of Parente et al, which gives the values of transition energies only for the 11 elements. The transition energies for intermediate elements have been calculated by us by linear interpolation method. Our calculations show better agreement with the experimental values than that obtained from the values of Shahlot and Soni. However, in some cases, our calculations also do not yield good results and this has been discussed.

Reflection-induced source correlation in spontaneous emission

NASA Astrophysics Data System (ADS)

Drabe, Karel E.; Cnossen, Gerard; Wiersma, Douwe A.; Ferwerda, H. A.; Hoenders, B. J.

1990-09-01

We present fluorescence spectra showing that the spontaneous-emission spectrum of a molecule in front of a mirror is not invariant on propagation. We also calculate the cross-spectral density of this light source and show that it does not obey Wolf's scaling law [Phys. Rev. Lett. 56, 1370 (1986)].

Intraocular lens power calculations for cataract surgery after phototherapeutic keratectomy in granular corneal dystrophy type 2.

PubMed

Jung, Se Hwan; Han, Kyung Eun; Sgrignoli, Bradford; Kim, Tae-Im; Lee, Hyung Keun; Kim, Eung Kweon

2012-10-01

To investigate the predictability of various intraocular lens (IOL) power calculation methods in granular corneal dystrophy type 2 (GCD2) with prior phototherapeutic keratectomy (PTK) and to suggest the more predictable IOL power calculation method. Medical records of 20 eyes from 16 patients with GCD2, all having undergone cataract surgery after PTK, were retrospectively evaluated. Postoperative cataract refractive errors were compared with target diopters (D) using IOL power calculation methods as follows: 1) myopic and 2) hyperopic Haigis-L formula in IOLMaster (Carl Zeiss Meditec); 3) SRK/T formula using 4.5-mm zone Holladay equivalent keratometry readings (EKRs) (single-K Holladay EKRs method); 4) central keratometry power of true net power map in the Pentacam system (Oculus Optikgeräte GmbH); and 5) clinical history, Aramberri double-K, and double-K Holladay EKRs methods. Topographic status of corneal curvature after PTK was evaluated. Fourteen (70%) of 20 eyes showed central island formation after PTK. When central island was present, the mean absolute error (MAE) using the hyperopic Haigis-L formula was 0.25±0.15 D. When central island was not present, the myopic Haigis-L formula showed MAE of 0.33±0.16 D. When central island formation and IOLMaster keratometry underestimation were present, the hyperopic Haigis-L formula showed the least MAE of 0.26±0.08 D when switching the IOL-Master keratometry values equal to 4.5-mm zone Holladay EKRs. In planning for cataract surgery after PTK in GCD2, topographic analysis for central island formation is necessary. With or without central island formation, the hyperopic or myopic Haigis-L formula can be applied. When IOLMaster keratometry shows underestimation, the Haigis-L formula using 4.5-mm zone Holladay EKRs can be considered. Copyright 2012, SLACK Incorporated.

A Nonlocal Calculation of Circumstellar OH Masers

NASA Astrophysics Data System (ADS)

Collison, A. J.; Nedoluha, G. E.

1993-12-01

We present calculations for circumstellar OH masers which explicitly account for the nonlocal interaction throughout the masing region. Excitation temperatures and observed emission are calculated for all four ground state maser lines. All other transitions are treated using a modified Sobolev approximation. Calculations are performed within the context of a simplified dust/outflow model which provides the pumping conditions and their variation with radius. Total velocity relaxation is implicitly assumed in the calculations. We find general agreement with the qualitative results of earlier work (Collison & Nedoluha, ApJ, 10 Feb 94 issue) and agree with the conclusions of Alcock & Ross (1986, ApJ, 305, 837) who showed that observed profiles can not be produced by a smooth, spherically symmetric wind model of the outflow.

Adaptive imaging through far-field turbulence

NASA Astrophysics Data System (ADS)

Troxel, Steven E.; Welsh, Byron M.; Roggemann, Michael C.

1993-11-01

This paper presents a new method for calculating the field angle dependent average OTF of an adaptive optic system and compares this method to calculations based on geometric optics. Geometric optics calculations are shown to be inaccurate due to the diffraction effects created by far-field turbulence and the approximations made in the atmospheric parameters. Our analysis includes diffraction effects and properly accounts for the effect of the atmospheric turbulence scale sizes. We show that for any atmospheric C(superscript 2)(subscript n) profile, the actual OTF is always better than the OTF calculated using geometric optics. The magnitude of the difference between the calculation methods is shown to be dependent on the amount of far- field turbulence and the values of the outer scale dimension.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2001-08-01

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

A THEORETICAL STUDY OF BISTABILITY OF POLYDIACETYLENE:. TCDU(poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)

NASA Astrophysics Data System (ADS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

We performed a first-principles calculation of typical polydiacetylene (PDA), TCDU (poly(5,7-dodecadiyne-1,12-diyl-bis-phenylurethane)). Potential energy curves (PEC's) as a function of two bond lengths of the backbone chain are presented. The present PEC's show that TCDU has only an acetylene-type stable structure and a butatriene-type structure is unstable, consistent with our previous calculations with a geometry optimization procedure. This result is in contrast to the case of a hypothetical hydrogen-substituted PDA where a butatriene-type structure is obtained as a meta-stable structure.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2017-05-01

In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

The role of configuration interaction in the LTE opacity of Fe

NASA Astrophysics Data System (ADS)

Colgan, James; Kilcrease, David; Magee, Norm; Armstrong, Gregory; Abdallah, Joe; Sherrill, Manolo; Fontes, Christopher; Zhang, Honglin; Hakel, Peter

2013-05-01

The Los Alamos National Laboratory code ATOMIC has been recently used to generate a series of local-thermodynamic-equilibrium (LTE) light element opacities for the elements H through Ne. Our calculations, which include fine-structure detail, represent a systematic improvement over previous Los Alamos opacity calculations using the LEDCOP legacy code. Recent efforts have resulted in comprehensive new calculations of the opacity of Fe. In this presentation we explore the role of configuration interaction (CI) in the Fe opacity, and show where CI influences the monochromatic opacity. We present such comparisons for conditions of astrophysical interest. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396.

Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides.

PubMed

Sorg, Jens R; Wehner, Tobias; Matthes, Philipp R; Sure, Rebecca; Grimme, Stefan; Heine, Johanna; Müller-Buschbaum, Klaus

2018-05-16

Coordination polymers (CPs) with bismuth(iii) as a connectivity centre have been prepared from BiX3 (X = Cl-I) and 4,4'-bipyridine (bipy) in order to implement Bi-based luminescence. The products were obtained via different synthetic routes such as solution chemistry, melt syntheses or mechanochemical reactions. Five neutral and anionic 1D-CPs are presented that show a chemical parallel to trivalent lanthanides forming isostructural or closely related 1D-CPs, of which five additional compounds are described. Bi3+ proves to be a versatile cation for luminescence resulting from energy transfer processes between a metal and a ligand in the presented CPs. Quantum chemical calculations were carried out to investigate Bi3+-participation in the luminescence processes. The calculated results allow an assignment of the bright transitions composed of mainly metal-to-ligand-charge transfer (MLCT) character. These results show that Bi3+ can form strongly luminescent coordination compounds with N-donor ligands.

Modeling of air pollution from the power plant ash dumps

NASA Astrophysics Data System (ADS)

Aleksic, Nenad M.; Balać, Nedeljko

A simple model of air pollution from power plant ash dumps is presented, with emission rates calculated from the Bagnold formula and transport simulated by the ATDL type model. Moisture effects are accounted for by assumption that there is no pollution on rain days. Annual mean daily sedimentation rates, calculated for the area around the 'Nikola Tesla' power plants near Belgrade for 1987, show reasonably good agreement with observations.

Calculation of wing response to gusts and blast waves with vortex lift effect

NASA Technical Reports Server (NTRS)

Chao, D. C.; Lan, C. E.

1983-01-01

A numerical study of the response of aircraft wings to atmospheric gusts and to nuclear explosions when flying at subsonic speeds is presented. The method is based upon unsteady quasi-vortex lattice method, unsteady suction analogy and Pade approximant. The calculated results, showing vortex lag effect, yield reasonable agreement with experimental data for incremental lift on wings in gust penetration and due to nuclear blast waves.

Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations

NASA Astrophysics Data System (ADS)

Cai, Kaicong; Zheng, Xuan; Du, Fenfen

2017-08-01

The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively.

Real-time aerodynamic heating and surface temperature calculations for hypersonic flight simulation

NASA Technical Reports Server (NTRS)

Quinn, Robert D.; Gong, Leslie

1990-01-01

A real-time heating algorithm was derived and installed on the Ames Research Center Dryden Flight Research Facility real-time flight simulator. This program can calculate two- and three-dimensional stagnation point surface heating rates and surface temperatures. The two-dimensional calculations can be made with or without leading-edge sweep. In addition, upper and lower surface heating rates and surface temperatures for flat plates, wedges, and cones can be calculated. Laminar or turbulent heating can be calculated, with boundary-layer transition made a function of free-stream Reynolds number and free-stream Mach number. Real-time heating rates and surface temperatures calculated for a generic hypersonic vehicle are presented and compared with more exact values computed by a batch aeroheating program. As these comparisons show, the heating algorithm used on the flight simulator calculates surface heating rates and temperatures well within the accuracy required to evaluate flight profiles for acceptable heating trajectories.

Stability investigations of relaxing molecular gas flows. Results and perspectives

NASA Astrophysics Data System (ADS)

Grigor'ev, Yurii N.; Ershov, Igor V.

2017-10-01

This article presents results of systematic investigations of a dissipative effect which manifests itself as the growth of hydrodynamic stability and suppression of turbulence in relaxing molecular gas flows. The effect can be a new way for control stability and laminar turbulent transition in aerodynamic flows. The consideration of suppression of inviscid acoustic waves in 2D shear flows is presented. Nonlinear evolution of large-scale vortices and Kelvin — Helmholtz waves in relaxing shear flows are studied. Critical Reynolds numbers in supersonic Couette flows are calculated analytically and numerically within the framework of both classical linear and nonlinear energy hydrodynamic stability theories. The calculations clearly show that the relaxation process can appreciably delay the laminar-turbulent transition. The aim of this article is to show the new dissipative effect, which can be used for flow control and laminarization.

Commissioning and Validation of the First Monte Carlo Based Dose Calculation Algorithm Commercial Treatment Planning System in Mexico

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

Larraga-Gutierrez, J. M.; Garcia-Garduno, O. A.; Hernandez-Bojorquez, M.

2010-12-07

This work presents the beam data commissioning and dose calculation validation of the first Monte Carlo (MC) based treatment planning system (TPS) installed in Mexico. According to the manufacturer specifications, the beam data commissioning needed for this model includes: several in-air and water profiles, depth dose curves, head-scatter factors and output factors (6x6, 12x12, 18x18, 24x24, 42x42, 60x60, 80x80 and 100x100 mm{sup 2}). Radiographic and radiochromic films, diode and ionization chambers were used for data acquisition. MC dose calculations in a water phantom were used to validate the MC simulations using comparisons with measured data. Gamma index criteria 2%/2 mmmore » were used to evaluate the accuracy of MC calculations. MC calculated data show an excellent agreement for field sizes from 18x18 to 100x100 mm{sup 2}. Gamma analysis shows that in average, 95% and 100% of the data passes the gamma index criteria for these fields, respectively. For smaller fields (12x12 and 6x6 mm{sup 2}) only 92% of the data meet the criteria. Total scatter factors show a good agreement (<2.6%) between MC calculated and measured data, except for the smaller fields (12x12 and 6x6 mm{sup 2}) that show a error of 4.7%. MC dose calculations are accurate and precise for clinical treatment planning up to a field size of 18x18 mm{sup 2}. Special care must be taken for smaller fields.« less

Molecular dynamic simulation of dicationic ionic liquids: effects of anions and alkyl chain length on liquid structure and diffusion.

PubMed

Yeganegi, Saeid; Soltanabadi, Azim; Farmanzadeh, Davood

2012-09-20

Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, and 9 and X = PF6(-), BF4(-), and Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.B2004, 108, 2038-2047). A force field with a minor modification for C3(mim)2 × 2 was adopted for the simulations. Densities, detailed microscopic structures, mean-square displacements (MSD), and self-diffusivities for various ion pairs from MD simulations have been presented. The calculated densities for C9(mim)2X2 (X = Br(-) and BF4(-)) agreed well with the experimental values. The calculated RDFs show that anions are well organized around the imidazolium rings. The calculated RDFs indicate that, unlike the mono cationic ILs, the anions and cations in DILs distribute homogeneously. Enthalpies of vaporization were calculated and correlated with the structural features of DILs. The local structure of C9(mim)2X2 (X = Br, PF6) was examined by the spatial distribution function (SDF). The calculated SDFs show that similar trends were found by other groups for mono cationic ionic liquids (ILs). The highest probability densities are located around the imidazolium ring hydrogens. The calculated diffusion coefficients show that the ion diffusivities are 1 order of magnitude smaller than that of the mono cationic ionic liquids. The effects of alkyl chain length and anion type on the diffusion coefficient were also studied. The dynamics of the imidazolium rings and the alkyl chain in different time scales have also discussed. The calculated transference numbers show that the anions have the major role in carrying the electric current in a DIL.

Individual differences in solving arithmetic word problems

PubMed Central

2013-01-01

Background With the present functional magnetic resonance imaging (fMRI) study at 3 T, we investigated the neural correlates of visualization and verbalization during arithmetic word problem solving. In the domain of arithmetic, visualization might mean to visualize numbers and (intermediate) results while calculating, and verbalization might mean that numbers and (intermediate) results are verbally repeated during calculation. If the brain areas involved in number processing are domain-specific as assumed, that is, that the left angular gyrus (AG) shows an affinity to the verbal domain, and that the left and right intraparietal sulcus (IPS) shows an affinity to the visual domain, the activation of these areas should show a dependency on an individual’s cognitive style. Methods 36 healthy young adults participated in the fMRI study. The participants habitual use of visualization and verbalization during solving arithmetic word problems was assessed with a short self-report assessment. During the fMRI measurement, arithmetic word problems that had to be solved by the participants were presented in an event-related design. Results We found that visualizers showed greater brain activation in brain areas involved in visual processing, and that verbalizers showed greater brain activation within the left angular gyrus. Conclusions Our results indicate that cognitive styles or preferences play an important role in understanding brain activation. Our results confirm, that strong visualizers use mental imagery more strongly than weak visualizers during calculation. Moreover, our results suggest that the left AG shows a specific affinity to the verbal domain and subserves number processing in a modality-specific way. PMID:23883107

Modelling the energy balance of an anaerobic digester fed with cattle manure and renewable energy crops.

PubMed

Lübken, Manfred; Wichern, Marc; Schlattmann, Markus; Gronauer, Andreas; Horn, Harald

2007-10-01

Knowledge of the net energy production of anaerobic fermenters is important for reliable modelling of the efficiency of anaerobic digestion processes. By using the Anaerobic Digestion Model No. 1 (ADM1) the simulation of biogas production and composition is possible. This paper shows the application and modification of ADM1 to simulate energy production of the digestion of cattle manure and renewable energy crops. The paper additionally presents an energy balance model, which enables the dynamic calculation of the net energy production. The model was applied to a pilot-scale biogas reactor. It was found in a simulation study that a continuous feeding and splitting of the reactor feed into smaller heaps do not generally have a positive effect on the net energy yield. The simulation study showed that the ratio of co-substrate to liquid manure in the inflow determines the net energy production when the inflow load is split into smaller heaps. Mathematical equations are presented to calculate the increase of biogas and methane yield for the digestion of liquid manure and lipids for different feeding intervals. Calculations of different kinds of energy losses for the pilot-scale digester showed high dynamic variations, demonstrating the significance of using a dynamic energy balance model.

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

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

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

DOE PAGES

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...

2017-01-30

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

PubMed

Mohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi

2017-10-10

We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and efficient expansion in terms of Chebyshev polynomials and presently features the calculation of the density matrix, the calculation of matrix powers for arbitrary powers, and the extraction of eigenvalues in a selected interval. CheSS is able to exploit the sparsity of the matrices and scales linearly with respect to the number of nonzero entries, making it well-suited for large-scale calculations. The approach is particularly adapted for setups leading to small spectral widths of the involved matrices and outperforms alternative methods in this regime. By coupling CheSS to the DFT code BigDFT, we show that such a favorable setup is indeed possible in practice. In addition, the approach based on Chebyshev polynomials can be massively parallelized, and CheSS exhibits excellent scaling up to thousands of cores even for relatively small matrix sizes.

Quantifying the sensitivity of post-glacial sea level change to laterally varying viscosity

NASA Astrophysics Data System (ADS)

Crawford, Ophelia; Al-Attar, David; Tromp, Jeroen; Mitrovica, Jerry X.; Austermann, Jacqueline; Lau, Harriet C. P.

2018-05-01

We present a method for calculating the derivatives of measurements of glacial isostatic adjustment (GIA) with respect to the viscosity structure of the Earth and the ice sheet history. These derivatives, or kernels, quantify the linearised sensitivity of measurements to the underlying model parameters. The adjoint method is used to enable efficient calculation of theoretically exact sensitivity kernels within laterally heterogeneous earth models that can have a range of linear or non-linear viscoelastic rheologies. We first present a new approach to calculate GIA in the time domain, which, in contrast to the more usual formulation in the Laplace domain, is well suited to continuously varying earth models and to the use of the adjoint method. Benchmarking results show excellent agreement between our formulation and previous methods. We illustrate the potential applications of the kernels calculated in this way through a range of numerical calculations relative to a spherically symmetric background model. The complex spatial patterns of the sensitivities are not intuitive, and this is the first time that such effects are quantified in an efficient and accurate manner.

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Partridge, Harry; Kwak, Dochan (Technical Monitor)

2002-01-01

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases

NASA Astrophysics Data System (ADS)

Morifuji, Masato

2018-01-01

We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.

Spectral irradiance variations: comparison between observations and the SATIRE model on solar rotation time scales

NASA Astrophysics Data System (ADS)

Unruh, Y. C.; Krivova, N. A.; Solanki, S. K.; Harder, J. W.; Kopp, G.

2008-07-01

Aims: We test the reliability of the observed and calculated spectral irradiance variations between 200 and 1600 nm over a time span of three solar rotations in 2004. Methods: We compare our model calculations to spectral irradiance observations taken with SORCE/SIM, SoHO/VIRGO, and UARS/SUSIM. The calculations assume LTE and are based on the SATIRE (Spectral And Total Irradiance REconstruction) model. We analyse the variability as a function of wavelength and present time series in a number of selected wavelength regions covering the UV to the NIR. We also show the facular and spot contributions to the total calculated variability. Results: In most wavelength regions, the variability agrees well between all sets of observations and the model calculations. The model does particularly well between 400 and 1300 nm, but fails below 220 nm, as well as for some of the strong NUV lines. Our calculations clearly show the shift from faculae-dominated variability in the NUV to spot-dominated variability above approximately 400 nm. We also discuss some of the remaining problems, such as the low sensitivity of SUSIM and SORCE for wavelengths between approximately 310 and 350 nm, where currently the model calculations still provide the best estimates of solar variability.

The scalar and electromagnetic form factors of the nucleon in dispersively improved Chiral EFT

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

Alarcon, Jose Manuel

We present a method for calculating the nucleon form factors of G-parity-even operators. This method combines chiral effective field theory (χEFT) and dispersion theory. Through unitarity we factorize the imaginary part of the form factors into a perturbative part, calculable with χEFT, and a non-perturbative part, obtained through other methods. We consider the scalar and electromagnetic (EM) form factors of the nucleon. The results show an important improvement compared to standard chiral calculations, and can be used in analysis of the low-energy properties of the nucleon.

Squeezed light from conventionally pumped multi-level lasers

NASA Technical Reports Server (NTRS)

Ralph, T. C.; Savage, C. M.

1992-01-01

We have calculated the amplitude squeezing in the output of several conventionally pumped multi-level lasers. We present results which show that standard laser models can produce significantly squeezed outputs in certain parameter ranges.

Taste changing in staggered quarks

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

Quentin Mason et al.

2004-01-05

The authors present results from a systematic perturbative investigation of taste-changing in improved staggered quarks. They show one-loop taste-changing interactions can be removed perturbatively by an effective four-quark term and calculate the necessary coefficients.

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.

The relationship between dynamic and average flow rates of the coolant in the channels of complex shape

NASA Astrophysics Data System (ADS)

Fedoseev, V. N.; Pisarevsky, M. I.; Balberkina, Y. N.

2018-01-01

This paper presents interconnection of dynamic and average flow rates of the coolant in a channel of complex geometry that is a basis for a generalization model of experimental data on heat transfer in various porous structures. Formulas for calculation of heat transfer of fuel rods in transversal fluid flow are acquired with the use of the abovementioned model. It is shown that the model describes a marginal case of separated flows in twisting channels where coolant constantly changes its flow direction and mixes in the communicating channels with large intensity. Dynamic speed is suggested to be identified by power for pumping. The coefficient of proportionality in general case depends on the geometry of the channel and the Reynolds number (Re). A calculation formula of the coefficient of proportionality for the narrow line rod packages is provided. The paper presents a comparison of experimental data and calculated values, which shows usability of the suggested models and calculation formulas.

Knight-shift anomalies in heavy-electron materials

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

Kim, E.; Cox, D.L.

1998-08-01

We have studied the Knight shift K({rvec r},T) and magnetic susceptibility {chi}(T) of heavy-electron materials, modeled by the infinite-U Anderson model with the noncrossing approximation method. A systematic study of K({rvec r},T) and {chi}(T) for different Kondo temperatures T{sub 0} (which depends on the hybridization width {Gamma}) shows a low-temperature anomaly (nonlinear relation between K and {chi}) which increases as the Kondo temperature T{sub 0} and distance r increase. We carried out an incoherent lattice sum by adding the K({rvec r}) of a few hundred shells of rare-earth atoms around a nucleus and compare the numerically calculated results with themore » experimental results. For CeSn{sub 3}, which is a concentrated heavy-electron material, both the {sup 119}Sn NMR Knight shift and positive muon Knight shift are studied. Also, lattice coherence effects by conduction-electron scattering at every rare-earth site are included using the average-T-matrix approximation. The calculated magnetic susceptibility and {sup 119}Sn NMR Knight shift show excellent agreement with experimental results for both incoherent and coherent calculations. The positive muon Knight shifts are calculated for both possible positions of muon (center of the cubic unit cell and middle of Ce-Ce bond axis). Our numerical results show a low-temperature anomaly for the muons of the correct magnitude but we can only find agreement with experiment if we take a weighted average of the two sites in a calculation with lattice coherence present. For YbCuAl, the measured {sup 27}Al NMR Knight shift shows an anomaly with opposite sign to the CeSn{sub 3} compound. Our calculations agree very well with the experiments. For the proposed quadrupolar Kondo alloy Y{sub 0.8}U{sub 0.2}Pd{sub 3}, our {sup 89}Y NMR Knight-shift calculation do not show the observed Knight-shift anomaly. {copyright} {ital 1998} {ital The American Physical Society}« less

Ash deposits - Initiating the change from empiricism to generic engineering. Part 2: Initial results

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

Wessel, R.A.; Wagoner, C.L.

1986-01-01

The goal is to develop and use calculations and measurements from several engineering disciplines that exceed the demonstrated limitations of present empirical techniques for predicting slagging/fouling behavior. In Part I of this paper, general relationships were presented for assessing effects of deposits and sootblowing on the real-time performance of heat transfer surfaces in pilot- and commercial-scale steam generators. In Part 2, these concepts are applied to the gas-side fouling of heat exchanger tubes. Deposition and heat transfer are calculated for superheater tubes in laboratory and utility furnaces. Numerical results for deposit thickness and heat flux are presented. Comparisons with datamore » show agreement, demonstrating that the broad-base engineering approach is promising.« less

Efficient calculation of higher-order optical waveguide dispersion.

PubMed

Mores, J A; Malheiros-Silveira, G N; Fragnito, H L; Hernández-Figueroa, H E

2010-09-13

An efficient numerical strategy to compute the higher-order dispersion parameters of optical waveguides is presented. For the first time to our knowledge, a systematic study of the errors involved in the higher-order dispersions' numerical calculation process is made, showing that the present strategy can accurately model those parameters. Such strategy combines a full-vectorial finite element modal solver and a proper finite difference differentiation algorithm. Its performance has been carefully assessed through the analysis of several key geometries. In addition, the optimization of those higher-order dispersion parameters can also be carried out by coupling to the present scheme a genetic algorithm, as shown here through the design of a photonic crystal fiber suitable for parametric amplification applications.

First principle study of AlX (X=3d, 4d, 5d elements and Lu) dimer.

PubMed

Ouyang, Yifang; Wang, Jianchuan; Hou, Yuhua; Zhong, Xiaping; Du, Yong; Feng, Yuanping

2008-02-21

The ground state equilibrium bond length, harmonic vibrational frequency, and dissociation energy of AlX (X=3d,4d,5d elements and Lu) dimers are investigated by density functional method B3LYP. The present results are in good agreement with the available experimental and other theoretical values except the dissociation energy of AlCr. The present calculations show that the late transition metal can combine strongly with aluminum compared with the former transition metal. The present calculation also indicates that it is more reasonable to replace La with Lu in the Periodic Table and that the bonding strengths of zinc, cadmium, and mercury with aluminum are very weak.

First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr)

NASA Astrophysics Data System (ADS)

Benamer, A.; Roumili, A.; Medkour, Y.; Charifi, Z.

2018-02-01

We report results obtained from first principle calculations on APt3 compounds with A=Mg, Sc, Y and Zr. Our results of the lattice parameter a are in good agreement with experimental data, with deviations less than 0.8%. Single crystal elastic constants are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented. Based on Debye model, Debye temperature ϴD is calculated from the sound velocities Vl, Vt and Vm. Band structure results show that the studied compounds are electrical conductors, the conduction mechanism is assured by Pt-d electrons. Different hybridisation states are observed between Pt-d and A-d orbitals. The study of the charge density distribution and the population analysis shows the coexistence of ionic, covalent and metallic bonds.

First principle investigation of electronic structure, chemical bonding and optical properties of tetrabarium gallium trinitride oxide single crystal

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

Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com; Azam, Sikander

The electronic band structure, valence electron charge density and optical susceptibilities of tetrabarium gallium trinitride (TGT) were calculated via first principle study. The electronic band structure calculation describes TGT as semiconductor having direct band gap of 1.38 eV. The valence electronic charge density contour verified the non-polar covalent nature of the bond. The absorption edge and first peak of dielectric tensor components showed electrons transition from N-p state to Ba-d state. The calculated uniaxial anisotropy (0.4842) and birefringence (−0.0061) of present paper is prearranged as follow the spectral components of the dielectric tensor. The first peak in energy loss functionmore » (ELOS) shows the energy loss of fast traveling electrons in the material. The first sharp peak produced in ELOS around 10.5 eV show plasmon loss having plasma frequencies 0.1536, 0.004 and 0.066 of dielectric tensor components. This plasmon loss also cause decrease in reflectivity spectra.« less

Model for intensity calculation in electron guns

NASA Astrophysics Data System (ADS)

Doyen, O.; De Conto, J. M.; Garnier, J. P.; Lefort, M.; Richard, N.

2007-04-01

The calculation of the current in an electron gun structure is one of the main investigations involved in the electron gun physics understanding. In particular, various simulation codes exist but often present some important discrepancies with experiments. Moreover, those differences cannot be reduced because of the lack of physical information in these codes. We present a simple physical three-dimensional model, valid for all kinds of gun geometries. This model presents a better precision than all the other simulation codes and models encountered and allows the real understanding of the electron gun physics. It is based only on the calculation of the Laplace electric field at the cathode, the use of the classical Child-Langmuir's current density, and a geometrical correction to this law. Finally, the intensity versus voltage characteristic curve can be precisely described with only a few physical parameters. Indeed, we have showed that only the shape of the electric field at the cathode without beam, and a distance of an equivalent infinite planar diode gap, govern mainly the electron gun current generation.

One-electron oxidation of individual DNA bases and DNA base stacks.

PubMed

Close, David M

2010-02-04

In calculations performed with DFT there is a tendency of the purine cation to be delocalized over several bases in the stack. Attempts have been made to see if methods other than DFT can be used to calculate localized cations in stacks of purines, and to relate the calculated hyperfine couplings with known experimental results. To calculate reliable hyperfine couplings it is necessary to have an adequate description of spin polarization which means that electron correlation must be treated properly. UMP2 theory has been shown to be unreliable in estimating spin densities due to overestimates of the doubles correction. Therefore attempts have been made to use quadratic configuration interaction (UQCISD) methods to treat electron correlation. Calculations on the individual DNA bases are presented to show that with UQCISD methods it is possible to calculate hyperfine couplings in good agreement with the experimental results. However these UQCISD calculations are far more time-consuming than DFT calculations. Calculations are then extended to two stacked guanine bases. Preliminary calculations with UMP2 or UQCISD theory on two stacked guanines lead to a cation localized on a single guanine base.

Computational aspects of geometric correction data generation in the LANDSAT-D imagery processing

NASA Technical Reports Server (NTRS)

Levine, I.

1981-01-01

A method is presented for systematic and geodetic correction data calculation. It is based on presentation of image distortions as a sum of nominal distortions and linear effects caused by variation of the spacecraft position and attitude variables from their nominals. The method may be used for both MSS and TM image data and it is incorporated into the processing by means of mostly offline calculations. Modeling shows that the maximal of the method are of the order of 5m at the worst point in a frame; the standard deviations of the average errors less than .8m.

Ground state energy of solid molecular hydrogen at high pressure

NASA Technical Reports Server (NTRS)

Ebner, C.; Sung, C. C.

1972-01-01

The present status of the theoretical equation of state of solid molecular hydrogen is reviewed. Different quantum mechanical calculations by several groups lead to results which generally agree with each other but which disagree systematically with the measured pressure-volume curve at pressures larger than about 3000 atm. A new calculation of this curve is presented including the effect of the anisotropic interaction between H2 molecules within a completely quantum-mechanical formalism. The results show that inclusion of this interaction removes the discrepancy between theory and experiment at high pressures and that a quantum-mechanical treatment is necessary to realize its full effect.

Magnetoelectric properties of Pb free Bi2FeTiO6: A theoretical investigation

NASA Astrophysics Data System (ADS)

Patra, Lokanath; Ravindran, P.

2018-05-01

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural optimization using total energy calculations for different potential structures show a minimum energy for a non-centrosymmetric rhombohedral structure with R3c space group. Bi2FeTiO6 is found to be an antiferromagnetic insulator with C-type magnetic ordering with bandgap value of 0.3 eV. The calculated magnetic moment of 3.52 μB at Fe site shows the high spin arrangement of 3d electrons which is also confirmed by our orbital projected density of states analysis. We have analyzed the characteristics of bonding present between the constituents of Bi2FeTiO6 with the help of calculated partial density of states and Born effective charges. The ground state of the nearest centrosymmetric structure is found to be a G-type antiferromagnet with half metallicity showing that by the application of external electric field we can not only get a polarized state but also change the magnetic ordering and electronic structure in the present compound indicating strong magnetoelectric coupling. The cation sites the coexistence of Bi 6s lone pair (bring disproportionate charge distribution) and Ti4+ d0 ions which brings covalency produces off-center displacement and favors a non-centrosymmetric ground state and thus ferroelectricity. Our Berry phase calculation gives a polarization of 48 µCcm-2 for Bi2FeTiO6.

D0 Silicon Upgrade: ASME Code and Pressure Calculations for Liquid Nitrogen Subcooler

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

Kuwazaki, Andrew; Leicht, Todd; /Fermilab

1995-10-04

Included in this engineering note are three separate calculation divisions. The first calculations are the determination of the required thickness of the LN{sub 2} subcooler flat head according to ASME code. This section includes Appendix A-C. The minimum plate thickness determined was 0.563 in. The actual thickness chosen in fabrication was a 3/4-inch plate milled to 0.594-inch at the bolt circle. Along with the plate thickness, this section calculates the required reinforcement area at the top plate penetrations. It was found that a 1/4-inch fillet weld at each penetration was adequate. The next set of calculations were done to provemore » that the subcooler internal pressure will always be less than 15 psig and therefore will not be classified as a pressure vessel. The subcooler is always open to a vent pipe. Appendix D calculations show that the vent pipe has a capacity of 1042 lbs/hr if 15 psig is present at the subcooler. It goes on to show that the inlet piping would at that flow rate, see a pressure drop of 104 psig. The maximum supply pressure of the LN{sub 2} storage dewar is 50 psig. Appendix E addresses required flow rates for steady state, loss of vacuum, or fire conditions. Page E9 shows a summary which states the maximum pressure would be 1.50 psig at fire conditions and internal pressure.« less

A method for including external feed in depletion calculations with CRAM and implementation into ORIGEN

DOE PAGES

Isotalo, Aarno E.; Wieselquist, William A.

2015-05-15

A method for including external feed with polynomial time dependence in depletion calculations with the Chebyshev Rational Approximation Method (CRAM) is presented and the implementation of CRAM to the ORIGEN module of the SCALE suite is described. In addition to being able to handle time-dependent feed rates, the new solver also adds the capability to perform adjoint calculations. Results obtained with the new CRAM solver and the original depletion solver of ORIGEN are compared to high precision reference calculations, which shows the new solver to be orders of magnitude more accurate. Lastly, in most cases, the new solver is upmore » to several times faster due to not requiring similar substepping as the original one.« less

The Seebeck Coefficient and Phonon Drag in Silicon

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

Mahan, Gerald; Lindsay, Lucas R.; Broido, David

2014-12-29

We present a theory of the phonon-drag Seebeck coe cient in nondegenerate semiconductors, and apply it to silicon for temperatures 30 < T < 300K. Our calculation uses only parameters from the literature, and previous calculations of the phonon lifetime. We nd excellent agreement with the measurements of Geballe and Hull [Phys.Rev. 98, 940 (1955)]. The phonon-drag term dominates at low temperature, and shows an important dependence on the dimensions of the experimental sample.

Formulations and algorithms for problems on rock mass and support deformation during mining

NASA Astrophysics Data System (ADS)

Seryakov, VM

2018-03-01

The analysis of problem formulations to calculate stress-strain state of mine support and surrounding rocks mass in rock mechanics shows that such formulations incompletely describe the mechanical features of joint deformation in the rock mass–support system. The present paper proposes an algorithm to take into account the actual conditions of rock mass and support interaction and the algorithm implementation method to ensure efficient calculation of stresses in rocks and support.

Transonic flow analysis for rotors. Part 1: Three-dimensional quasi-steady, full-potential calculation

NASA Technical Reports Server (NTRS)

Chang, I. C.

1984-01-01

A new computer program is presented for calculating the quasi-steady transonic flow past a helicopter rotor blade in hover as well as in forward flight. The program is based on the full potential equations in a blade attached frame of reference and is capable of treating a very general class of rotor blade geometries. Computed results show good agreement with available experimental data for both straight and swept tip blade geometries.

Electrostatic frequency maps for amide-I mode of β-peptide: Comparison of molecular mechanics force field and DFT calculations.

PubMed

Cai, Kaicong; Zheng, Xuan; Du, Fenfen

2017-08-05

The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization. GM map is easier to construct with negligible computational cost since the frequency calculations for the samples are purely based on force field, while GD map utilizes sophisticated DFT calculations on the representative solute-solvent clusters and brings insight into the electronic structures of solvated NEPA and its chemical environments. The results show that the maps' predicted amide-I frequencies present solvation environmental sensitivities and exhibit their specific characters with respect to the map protocols, and the obtained vibrational parameters are in satisfactory agreement with experimental amide-I spectra of NEPA in solution phase. Although different theoretical schemes based maps have their advantages and disadvantages, the present maps show their potentials in interpreting the amide-I spectra for β-peptides, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1991-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

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.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of normal murine thymocytes and leukemic GRSL cells.

PubMed

Andoh, Yoshimichi; Okazaki, Susumu; Ueoka, Ryuichi

2013-04-01

Molecular dynamics (MD) calculations for the plasma membranes of normal murine thymocytes and thymus-derived leukemic GRSL cells in water have been performed under physiological isothermal-isobaric conditions (310.15K and 1 atm) to investigate changes in membrane properties induced by canceration. The model membranes used in our calculations for normal and leukemic thymocytes comprised 23 and 25 kinds of lipids, respectively, including phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. The mole fractions of the lipids adopted here were based on previously published experimental values. Our calculations clearly showed that the membrane area was increased in leukemic cells, and that the isothermal area compressibility of the leukemic plasma membranes was double that of normal cells. The calculated membranes of leukemic cells were thus considerably bulkier and softer in the lateral direction compared with those of normal cells. The tilt angle of the cholesterol and the conformation of the phospholipid fatty acid tails both showed a lower level of order in leukemic cell membranes compared with normal cell membranes. The lateral radial distribution function of the lipids also showed a more disordered structure in leukemic cell membranes than in normal cell membranes. These observations all show that, for the present thymocytes, the lateral structure of the membrane is considerably disordered by canceration. Furthermore, the calculated lateral self-diffusion coefficient of the lipid molecules in leukemic cell membranes was almost double that in normal cell membranes. The calculated rotational and wobbling autocorrelation functions also indicated that the molecular motion of the lipids was enhanced in leukemic cell membranes. Thus, here we have demonstrated that the membranes of thymocyte leukemic cells are more disordered and more fluid than normal cell membranes. Copyright © 2013 Elsevier B.V. All rights reserved.

B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation

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

Ruberti, M.; Averbukh, V.; Decleva, P.

2014-10-28

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also presentmore » the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.« less

The Spectroscopy and Thermochemistry of Na and Na2.

ERIC Educational Resources Information Center

McSwiney, H. D.; And Others

1989-01-01

Presented is an experiment to show the connection between spectroscopy and thermochemistry by examining the spectra of atomic sodium and diatomic sodium. Background information; a description of the apparatus; procedures; calculations; and energy diagrams are included. (CW)

Comparative Study between Measurement Data and Treatment Planning System (TPS) in Small Fields for High Energy Photon Beams.

PubMed

El Shahat, Khaled; El Saeid, Aziza; Attalla, Ehab; Yassin, Adel

2014-01-01

To achieve tumor control for radiotherapy, a dose distribution is planned which has a good chance of sterilizing all cancer cells without causing unacceptable normal tissue complications. The aim of the present study was to achieve an accurate calculation of dose for small field dimensions and perform this by evaluating the accuracy of planning system calculation. This will be compared with real measurement of dose for the same small field dimensions using different detectors. Practical work was performed in two steps: (i) determination of the physical factors required for dose estimation measured by three ionization chambers and calculated by treatment planning system (TPS) based on the latest technical report series (IAEATRS-398) and (ii) comparison of the calculated and measured data. Our data analysis for small field is irradiated by photon energy matched with the data obtained from the ionization chambers and the treatment planning system. Radiographic films were used as an additional detector for the obtained data and showed matching with TPS calculation. It can be concluded that studied small field dimensions were averaged 6% and 4% for 6 MV and 15 MV, respectively. Radiographic film measurements showed a variation in results within ±2% than TPS calculation.

Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

PubMed

Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

2016-06-20

Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE PAGES

Hong, A. J.; Li, L.; He, R.; ...

2016-03-07

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

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

Hong, A. J.; Li, L.; He, R.

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Evaluating aquatic invertebrate vulnerability to insecticides based on intrinsic sensitivity, biological traits, and toxic mode of action.

PubMed

Rico, Andreu; Van den Brink, Paul J

2015-08-01

In the present study, the authors evaluated the vulnerability of aquatic invertebrates to insecticides based on their intrinsic sensitivity and their population-level recovery potential. The relative sensitivity of invertebrates to 5 different classes of insecticides was calculated at the genus, family, and order levels using the acute toxicity data available in the US Environmental Protection Agency ECOTOX database. Biological trait information was linked to the calculated relative sensitivity to evaluate correlations between traits and sensitivity and to calculate a vulnerability index, which combines intrinsic sensitivity and traits describing the recovery potential of populations partially exposed to insecticides (e.g., voltinism, flying strength, occurrence in drift). The analysis shows that the relative sensitivity of arthropods depends on the insecticide mode of action. Traits such as degree of sclerotization, size, and respiration type showed good correlation to sensitivity and can be used to make predictions for invertebrate taxa without a priori sensitivity knowledge. The vulnerability analysis revealed that some of the Ephemeroptera, Plecoptera, and Trichoptera taxa were vulnerable to all insecticide classes and indicated that particular gastropod and bivalve species were potentially vulnerable. Microcrustaceans (e.g., daphnids, copepods) showed low potential vulnerability, particularly in lentic ecosystems. The methods described in the present study can be used for the selection of focal species to be included as part of ecological scenarios and higher tier risk assessments. © 2015 SETAC.

[Pharmacokinetic/pharmacodynamic analysis of antibiotic therapy in dentistry and stomatology].

PubMed

Isla, Arantxazu; Canut, Andrés; Rodríguez-Gascón, Alicia; Labora, Alicia; Ardanza-Trevijano, Bruno; Solinís, María Angeles; Pedraz, José Luis

2005-03-01

This study evaluates the efficacy of various antimicrobial treatments for orofacial infections on the basis of pharmacokinetic/pharmacodynamic (PK/PD) criteria. A complete a literature search was undertaken to establish the MIC90 values of the five microorganisms most frequently isolated in odontogenic infections and the pharmacokinetic parameters of 13 antibiotics used in these infections. Pharmacokinetic simulations were then carried out with mean population parameters and efficacy indexes were calculated for the 47 treatment regimens analyzed. For drugs showing time-dependent antibacterial killing, the time above MIC (t > MIC) was calculated. For drugs with concentration-dependent bactericidal activity, the AUC/MIC was calculated. Amoxicillin-clavulanic (500 mg/8 h or 1000 mg/12 h) and clindamycin (300 mg/6 h) in the time-dependent killing group and moxifloxacin (400 mg/24 h) in the concentration-dependent group showed adequate efficacy indexes against the five pathogens considered to be the most commonly implicated in odontogenic infections. The spiramycin plus metronidazole combination, present in the commercial formulation Rhodogyl, did not reach satisfactory PK/PD indexes. PK/PD indexes, which are useful predictors of the potential efficacy of antibacterial therapy, were used with ontogenic infections in the present study. The PK/PD simulations showed that amoxicillin-clavulanic, clindamycin and moxifloxacin were the most suitable antibiotics for this kind of infection. Clinical trials are required to confirm that this methodology is useful in these pathologic processes.

High-voltage plasma interactions calculations using NASCAP/LEO

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Katz, I.

1990-01-01

This paper reviews four previous simulations (two laboratory and two space-flight) of interactions of a high-voltage spacecraft with a plasma under low-earth orbit conditions, performed using a three-dimensional computer code NASCAP/LEO. Results show that NASCAP/LEO can perform meaningful simulations of high-voltage plasma interactions taking into account three-dimensional effects of geometry, spacecraft motion, and magnetic field. Two new calculations are presented: (1) for current collection by 1-mm pinholes in wires (showing that a pinhole in a wire can collect far more current than a similar pinhole in a flat plate); and (2) current collection by Charge-2 mother vehicle launched in December 1985. It is shown that the Charge-2 calculations predicted successfully ion collection at negative bias, the floating potential of a probe outside or inside the sheath under negative bias conditions, and magnetically limited electron collection under electron beam operation at high altitude.

Upper limb strength estimation of physically impaired persons using a musculoskeletal model: A sensitivity analysis.

PubMed

Carmichael, Marc G; Liu, Dikai

2015-01-01

Sensitivity of upper limb strength calculated from a musculoskeletal model was analyzed, with focus on how the sensitivity is affected when the model is adapted to represent a person with physical impairment. Sensitivity was calculated with respect to four muscle-tendon parameters: muscle peak isometric force, muscle optimal length, muscle pennation, and tendon slack length. Results obtained from a musculoskeletal model of average strength showed highest sensitivity to tendon slack length, followed by muscle optimal length and peak isometric force, which is consistent with existing studies. Muscle pennation angle was relatively insensitive. The analysis was repeated after adapting the musculoskeletal model to represent persons with varying severities of physical impairment. Results showed that utilizing the weakened model significantly increased the sensitivity of the calculated strength at the hand, with parameters previously insensitive becoming highly sensitive. This increased sensitivity presents a significant challenge in applications utilizing musculoskeletal models to represent impaired individuals.

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

Nahar, Sultana N., E-mail: nahar@astronomy.ohio-state.edu

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to withinmore » 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.« less

Use of cooling air heat exchangers as replacements for hot section strategic materials

NASA Technical Reports Server (NTRS)

Gauntner, J. W.

1983-01-01

Because of financial and political constraints, strategic aerospace materials required for the hot section of future engines might be in short supply. As an alternative to these strategic materials, this study examines the use of a cooling air heat exchanger in combination with less advanced hot section materials. Cycle calculations are presented for future turbofan systems with overall pressure ratios to 65, bypass ratios near 13, and combustor exit temperatures to 3260 R. These calculations quantify the effect on TSFC of using a decreased materials technology in a turbofan system. The calculations show that the cooling air heat exchanger enables the feasibility of these engines.

Density functional calculations of the Mössbauer parameters in hexagonal ferrite SrFe12O19

NASA Astrophysics Data System (ADS)

Ikeno, Hidekazu

2018-03-01

Mössbauer parameters in a magnetoplumbite-type hexagonal ferrite, SrFe12O19, are computed using the all-electron band structure calculation based on the density functional theory. The theoretical isomer shift and quadrupole splitting are consistent with experimentally obtained values. The absolute values of hyperfine splitting parameters are found to be underestimated, but the relative scale can be reproduced. The present results validate the site-dependence of Mössbauer parameters obtained by analyzing experimental spectra of hexagonal ferrites. The results also show the usefulness of theoretical calculations for increasing the reliability of interpretation of the Mössbauer spectra.

[The effects of instruction about strategies for efficient calculation].

PubMed

Suzuki, Masayuki; Ichikawa, Shin'ichi

2016-06-01

Calculation problems such as "12x7÷3" can be solved rapidly and easily by using certain techniques; we call these problems "efficient calculation problems." However, it has been pointed out that many students do not always solve them efficiently. In the present study, we examined the effects of an intervention on 35 seventh grade students (23 males, 12 females). The students were instructed to use an overview strategy that stated, "Think carefully about the whole expression", and were then taught three sub-strategies. The results showed that students solved similar problems efficiently after the intervention and the effects were preserved for five months.

Rearrangement of valence neutrons in the neutrinoless double-β decay of 136Xe

NASA Astrophysics Data System (ADS)

Szwec, S. V.; Kay, B. P.; Cocolios, T. E.; Entwisle, J. P.; Freeman, S. J.; Gaffney, L. P.; Guimarães, V.; Hammache, F.; McKee, P. P.; Parr, E.; Portail, C.; Schiffer, J. P.; de Séréville, N.; Sharp, D. K.; Smith, J. F.; Stefan, I.

2016-11-01

A quantitative description of the change in ground-state neutron occupancies between 136Xe and 136Ba, the initial and final state in the neutrinoless double-β decay of 136Xe, has been extracted from precision measurements of the cross sections of single-neutron-adding and -removing reactions. Comparisons are made to recent theoretical calculations of the same properties using various nuclear-structure models. These are the same calculations used to determine the magnitude of the nuclear matrix elements for the process, which at present disagree with each other by factors of 2 or 3. The experimental neutron occupancies show some disagreement with the theoretical calculations.

Effects of Kerr space-time on spectral features from X-ray illuminated accretion discs

NASA Astrophysics Data System (ADS)

Martocchia, A.; Karas, V.; Matt, G.

2000-03-01

We performed detailed calculations of the relativistic effects acting on both the reflection continuum and the iron line from accretion discs around rotating black holes. Fully relativistic transfer of both illuminating and reprocessed photons has been considered in Kerr space-time. We calculated overall spectra, line profiles and integral quantities, and present their dependences on the black hole angular momentum. We show that the observed EW of the lines is substantially enlarged when the black hole rotates rapidly and/or the source of illumination is near above the hole. Therefore, such calculations provide a way to distinguish between different models of the central source.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

Model Estimated GCR Particle Flux Variation - Assessment with CRIS Data

NASA Astrophysics Data System (ADS)

Saganti, Premkumar

We present model calculated particle flux as a function of time during the current solar cycle along with the comparisons from the ACE/CRIS data and the Mars/MARIE data. In our model calculations we make use of the NASA's HZETRN (High Z and Energy Transport) code along with the nuclear fragmentation cross sections that are described by the quantum multiple scattering (QMSFRG) model. The time dependant variation of the GCR environment is derived making use of the solar modulation potential, phi. For the past ten years, Advanced Composition Explorer (ACE) has been in orbit at the Sun- Earth libration point (L1). Data from the Cosmic Ray Isotope Spectrometer (CRIS) instrument onboard the ACE spacecraft has been available from 1997 through the present time. Our model calculated particle flux showed high degree of correlation during the earlier phase of the current solar cycle (2003) in the lower Z region within 15

An efficient method for quantum transport simulations in the time domain

NASA Astrophysics Data System (ADS)

Wang, Y.; Yam, C.-Y.; Frauenheim, Th.; Chen, G. H.; Niehaus, T. A.

2011-11-01

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets.

a HARTREE-FOCK Nuclear Mass Table

NASA Astrophysics Data System (ADS)

Goriely, S.; Tondeur, F.; Pearson, J. M.

2001-03-01

We present the first complete nuclear mass table, HFBCS-1, to be based on the Hartree-Fock-BCS method. The force used, MSk7, is a 10-parameter Skyrme force, along with a 4-parameter δ-function pairing force and a 2-parameter phenomenological Wigner term. Our tabulation presents 9200 nuclei, including all those lying between the drip lines over the range Z, N≥8 and Z≤120. The root-mean-square error of our fit to the 1888 nuclei in this range for which measured masses are given in the 1995 Audi-Wapstra compilation is 0.738 MeV. In addition to the calculated masses, we show the calculated neutron- and proton-separation energies, and beta-decay energies. We also give for each nucleus in the table the calculated values for the deformation parameters and deformation energy (with axial and left-right symmetry assumed), and for the charge radius.

Correlated Light-Matter Interactions in Cavity QED

NASA Astrophysics Data System (ADS)

Flick, Johannes; Pellegrini, Camilla; Ruggenthaler, Michael; Appel, Heiko; Tokatly, Ilya; Rubio, Angel

2015-03-01

In the last decade, time-dependent density functional theory (TDDFT) has been successfully applied to a large variety of problems, such as calculations of absorption spectra, excitation energies, or dynamics in strong laser fields. Recently, we have generalized TDDFT to also describe electron-photon systems (QED-TDDFT). Here, matter and light are treated on an equal quantized footing. In this work, we present the first numerical calculations in the framework of QED-TDDFT. We show exact solutions for fully quantized prototype systems consisting of atoms or molecules placed in optical high-Q cavities and coupled to quantized electromagnetic modes. We focus on the electron-photon exchange-correlation (xc) contribution by calculating exact Kohn-Sham potentials using fixed-point inversions and present the performance of the first approximated xc-potential based on an optimized effective potential (OEP) approach. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, and Fritz-Haber-Institut der MPG, Berlin

Dielectric and vibrational properties of amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2004-09-01

We calculate polarizability tensors and normal mode frequencies for the amino acids alanine, leucine, isoleucine, and valine using density functional perturbation theory implemented within the plane wave pseudopotential framework. It is found that the behavior of the electron density under external fields depends to a large extent on the geometrical structure of the molecule in question, rather than simply on the constituent functional groups. The normal modes are able to help distinguish between the different types of intramolecular hydrogen bonding present, and help to explain why leucine is found in the zwitterionic form for the gaseous phase. Calculated IR spectra show a marked difference between those obtained for zwitterionic and nonzwitterionic molecules. These differences can be attributed to the different chemical and hydrogen bonds present. Effective dynamical charges are calculated, and compared to atomic charges obtained from Mulliken population analysis. It is found that disagreement exists, largely due to the differing origins of these quantities.

Importance of Force Decomposition for Local Stress Calculations in Biomembrane Molecular Simulations.

PubMed

Vanegas, Juan M; Torres-Sánchez, Alejandro; Arroyo, Marino

2014-02-11

Local stress fields are routinely computed from molecular dynamics trajectories to understand the structure and mechanical properties of lipid bilayers. These calculations can be systematically understood with the Irving-Kirkwood-Noll theory. In identifying the stress tensor, a crucial step is the decomposition of the forces on the particles into pairwise contributions. However, such a decomposition is not unique in general, leading to an ambiguity in the definition of the stress tensor, particularly for multibody potentials. Furthermore, a theoretical treatment of constraints in local stress calculations has been lacking. Here, we present a new implementation of local stress calculations that systematically treats constraints and considers a privileged decomposition, the central force decomposition, that leads to a symmetric stress tensor by construction. We focus on biomembranes, although the methodology presented here is widely applicable. Our results show that some unphysical behavior obtained with previous implementations (e.g. nonconstant normal stress profiles along an isotropic bilayer in equilibrium) is a consequence of an improper treatment of constraints. Furthermore, other valid force decompositions produce significantly different stress profiles, particularly in the presence of dihedral potentials. Our methodology reveals the striking effect of unsaturations on the bilayer mechanics, missed by previous stress calculation implementations.

Regular Pentagons and the Fibonacci Sequence.

ERIC Educational Resources Information Center

French, Doug

1989-01-01

Illustrates how to draw a regular pentagon. Shows the sequence of a succession of regular pentagons formed by extending the sides. Calculates the general formula of the Lucas and Fibonacci sequences. Presents a regular icosahedron as an example of the golden ratio. (YP)

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

Yang, Lu; Hanson, David E

Here we present the results on the study of surface properties of {beta}-HMX crystal utilizing molecular simulations. The surface polarity of three principal crystal surfaces are investigated by measuring the water contact angles. The calculated contact angles agree excellently with the values measured by experiment and show that the surface polarity of three crystal surfaces are different. The free energies and forces of detaching an Estane chain with and without nitroplasticizer from the three principal crystal surfaces were calculated using umbrella sampling technique. We find that the detaching free energy/force increases with the increasing HMX surface polarity. In addition, ourmore » results also show that nitroplasticizer plays an important role in the adhesion forces between Estane and HMX surfaces.« less

Single Crystal Growth, Resistivity, and Electronic Structure of the Weyl Semimetals NbP and TaP

DOE PAGES

Sapkota, Deepak; Mukherjee, Rupam; Mandrus, David

2016-12-06

We have successfully synthesized niobium monophosphide and tantalum monophosphide crystals by a chemical vapor transport technique. We report resistivity vs. temperature of both materials in the temperature range from 2 K to 300 K. We have also performed electronic structure calculations and present the band structure and density of states of these two compounds. The calculations show that both compounds are semimetals, as their conduction and valence bands overlap near the Fermi energy.

A numerical study of the 3-periodic wave solutions to KdV-type equations

NASA Astrophysics Data System (ADS)

Zhang, Yingnan; Hu, Xingbiao; Sun, Jianqing

2018-02-01

In this paper, by using the direct method of calculating periodic wave solutions proposed by Akira Nakamura, we present a numerical process to calculate the 3-periodic wave solutions to several KdV-type equations: the Korteweg-de Vries equation, the Sawada-Koterra equation, the Boussinesq equation, the Ito equation, the Hietarinta equation and the (2 + 1)-dimensional Kadomtsev-Petviashvili equation. Some detailed numerical examples are given to show the existence of the three-periodic wave solutions numerically.

Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

NASA Astrophysics Data System (ADS)

Felker, Peter M.; Bačić, Zlatko

2017-09-01

We present methodology for variational calculation of the 6 n -dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for n = 2 . We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111 -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

Benchmarking of Touschek Beam Lifetime Calculations for the Advanced Photon Source

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

Xiao, A.; Yang, B.

2017-06-25

Particle loss from Touschek scattering is one of the most significant issues faced by present and future synchrotron light source storage rings. For example, the predicted, Touschek-dominated beam lifetime for the Advanced Photon Source (APS) Upgrade lattice in 48-bunch, 200-mA timing mode is only ~ 2 h. In order to understand the reliability of the predicted lifetime, a series of measurements with various beam parameters was performed on the present APS storage ring. This paper first describes the entire process of beam lifetime measurement, then compares measured lifetime with the calculated one by applying the measured beam parameters. The resultsmore » show very good agreement.« less

A scattering model for rain depolarization

NASA Technical Reports Server (NTRS)

Wiley, P. H.; Stutzman, W. L.; Bostian, C. W.

1973-01-01

A method is presented for calculating the amount of depolarization caused by precipitation for a propagation path. In the model the effects of each scatterer and their interactions are accounted for by using a series of simplifying steps. It is necessary only to know the forward scattering properties of a single scatterer. For the case of rain the results of this model for attenuation, differential phase shift, and cross polarization agree very well with the results of the only other model available, that of differential attenuation and differential phase shift. Calculations presented here show that horizontal polarization is more sensitive to depolarization than is vertical polarization for small rain drop canting angle changes. This effect increases with increasing path length.

Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi

NASA Astrophysics Data System (ADS)

Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.

2017-11-01

High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.

An iterative method for obtaining the optimum lightning location on a spherical surface

NASA Technical Reports Server (NTRS)

Chao, Gao; Qiming, MA

1991-01-01

A brief introduction to the basic principles of an eigen method used to obtain the optimum source location of lightning is presented. The location of the optimum source is obtained by using multiple direction finders (DF's) on a spherical surface. An improvement of this method, which takes the distance of source-DF's as a constant, is presented. It is pointed out that using a weight factor of signal strength is not the most ideal method because of the inexact inverse signal strength-distance relation and the inaccurate signal amplitude. An iterative calculation method is presented using the distance from the source to the DF as a weight factor. This improved method has higher accuracy and needs only a little more calculation time. Some computer simulations for a 4DF system are presented to show the improvement of location through use of the iterative method.

Blocked inverted indices for exact clustering of large chemical spaces.

PubMed

Thiel, Philipp; Sach-Peltason, Lisa; Ottmann, Christian; Kohlbacher, Oliver

2014-09-22

The calculation of pairwise compound similarities based on fingerprints is one of the fundamental tasks in chemoinformatics. Methods for efficient calculation of compound similarities are of the utmost importance for various applications like similarity searching or library clustering. With the increasing size of public compound databases, exact clustering of these databases is desirable, but often computationally prohibitively expensive. We present an optimized inverted index algorithm for the calculation of all pairwise similarities on 2D fingerprints of a given data set. In contrast to other algorithms, it neither requires GPU computing nor yields a stochastic approximation of the clustering. The algorithm has been designed to work well with multicore architectures and shows excellent parallel speedup. As an application example of this algorithm, we implemented a deterministic clustering application, which has been designed to decompose virtual libraries comprising tens of millions of compounds in a short time on current hardware. Our results show that our implementation achieves more than 400 million Tanimoto similarity calculations per second on a common desktop CPU. Deterministic clustering of the available chemical space thus can be done on modern multicore machines within a few days.

Rare-gas impurities in alkali metals: Relation to optical absorption

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

Meltzer, D.E.; Pinski, F.J.; Stocks, G.M.

1988-04-15

An investigation of the nature of rare-gas impurity potentials in alkali metals is performed. Results of calculations based on simple models are presented, which suggest the possibility of resonance phenomena. These could lead to widely varying values for the exponents which describe the shape of the optical-absorption spectrum at threshold in the Mahan--Nozieres--de Dominicis theory. Detailed numerical calculations are then performed with the Korringa-Kohn-Rostoker coherent-potential-approximation method. The results of these highly realistic calculations show no evidence for the resonance phenomena, and lead to predictions for the shape of the spectra which are in contradiction to observations. Absorption and emission spectramore » are calculated for two of the systems studied, and their relation to experimental data is discussed.« less

Characterization of anisotropically shaped silver nanoparticle arrays via spectroscopic ellipsometry supported by numerical optical modeling

NASA Astrophysics Data System (ADS)

Gkogkou, Dimitra; Shaykhutdinov, Timur; Oates, Thomas W. H.; Gernert, Ulrich; Schreiber, Benjamin; Facsko, Stefan; Hildebrandt, Peter; Weidinger, Inez M.; Esser, Norbert; Hinrichs, Karsten

2017-11-01

The present investigation aims to study the optical response of anisotropic Ag nanoparticle arrays deposited on rippled silicon substrates by performing a qualitative comparison between experimental and theoretical results. Spectroscopic ellipsometry was used along with numerical calculations using finite-difference time-domain (FDTD) method and rigorous coupled wave analysis (RCWA) to reveal trends in the optical and geometrical properties of the nanoparticle array. Ellipsometric data show two resonances, in the orthogonal x and y directions, that originate from localized plasmon resonances as demonstrated by the calculated near-fields from FDTD calculations. The far-field calculations by RCWA point to decoupled resonances in x direction and possible coupling effects in y direction, corresponding to the short and long axis of the anisotropic nanoparticles, respectively.

The static hard-loop gluon propagator to all orders in anisotropy

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

Nopoush, Mohammad; Guo, Yun; Strickland, Michael

We calculate the (semi-)static hard-loop self-energy and propagator using the Keldysh formalism in a momentum-space anisotropic quark-gluon plasma. The static retarded, advanced, and Feynman (symmetric) self-energies and propagators are calculated to all orders in the momentum-space anisotropy parameter ξ. For the retarded and advanced self-energies/propagators, we present a concise derivation and comparison with previouslyobtained results and extend the calculation of the self-energies to next-to-leading order in the gluon energy, ω. For the Feynman self-energy/propagator, we present new results which are accurate to all orders in ξ. We compare our exact results with prior expressions for the Feynman self-energy/propagator which weremore » obtained using Taylor-expansions around an isotropic state. Here, we show that, unlike the Taylor-expanded results, the all-orders expression for the Feynman propagator is free from infrared singularities. Finally, we discuss the application of our results to the calculation of the imaginary-part of the heavy-quark potential in an anisotropic quark-gluon plasma.« less

Short-range second order screened exchange correction to RPA correlation energies

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Preliminary evaluation of cryogenic two-phase flow imaging using electrical capacitance tomography

NASA Astrophysics Data System (ADS)

Xie, Huangjun; Yu, Liu; Zhou, Rui; Qiu, Limin; Zhang, Xiaobin

2017-09-01

The potential application of the 2-D eight-electrode electrical capacitance tomography (ECT) to the inversion imaging of the liquid nitrogen-vaporous nitrogen (LN2-VN2) flow in the tube is theoretically evaluated. The phase distribution of the computational domain is obtained using the simultaneous iterative reconstruction technique with variable iterative step size. The detailed mathematical derivations for the calculations are presented. The calculated phase distribution for the two detached LN2 column case shows the comparable results with the water-air case, regardless of the much reduced dielectric permittivity of LN2 compared with water. The inversion images of total eight different LN2-VN2 flow patterns are presented and quantitatively evaluated by calculating the relative void fraction error and the correlation coefficient. The results demonstrate that the developed reconstruction technique for ECT has the capacity to reconstruct the phase distribution of the complex LN2-VN2 flow, while the accuracy of the inversion images is significantly influenced by the size of the discrete phase. The influence of the measurement noise on the image quality is also considered in the calculations.

The static hard-loop gluon propagator to all orders in anisotropy

DOE PAGES

Nopoush, Mohammad; Guo, Yun; Strickland, Michael

2017-09-15

We calculate the (semi-)static hard-loop self-energy and propagator using the Keldysh formalism in a momentum-space anisotropic quark-gluon plasma. The static retarded, advanced, and Feynman (symmetric) self-energies and propagators are calculated to all orders in the momentum-space anisotropy parameter ξ. For the retarded and advanced self-energies/propagators, we present a concise derivation and comparison with previouslyobtained results and extend the calculation of the self-energies to next-to-leading order in the gluon energy, ω. For the Feynman self-energy/propagator, we present new results which are accurate to all orders in ξ. We compare our exact results with prior expressions for the Feynman self-energy/propagator which weremore » obtained using Taylor-expansions around an isotropic state. Here, we show that, unlike the Taylor-expanded results, the all-orders expression for the Feynman propagator is free from infrared singularities. Finally, we discuss the application of our results to the calculation of the imaginary-part of the heavy-quark potential in an anisotropic quark-gluon plasma.« less

Short-range second order screened exchange correction to RPA correlation energies.

PubMed

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-28

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-08-01

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of SrTiO3 and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic SrTiO3, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

A complete study of the precision of the concentric MacLaurin spheroid method to calculate Jupiter's gravitational moments

NASA Astrophysics Data System (ADS)

Debras, F.; Chabrier, G.

2018-01-01

A few years ago, Hubbard (2012, ApJ, 756, L15; 2013, ApJ, 768, 43) presented an elegant, non-perturbative method, called concentric MacLaurin spheroid (CMS), to calculate with very high accuracy the gravitational moments of a rotating fluid body following a barotropic pressure-density relationship. Having such an accurate method is of great importance for taking full advantage of the Juno mission, and its extremely precise determination of Jupiter gravitational moments, to better constrain the internal structure of the planet. Recently, several authors have applied this method to the Juno mission with 512 spheroids linearly spaced in altitude. We demonstrate in this paper that such calculations lead to errors larger than Juno's error bars, invalidating the aforederived Jupiter models at the level required by Juno's precision. We show that, in order to fulfill Juno's observational constraints, at least 1500 spheroids must be used with a cubic, square or exponential repartition, the most reliable solutions. When using a realistic equation of state instead of a polytrope, we highlight the necessity to properly describe the outermost layers to derive an accurate boundary condition, excluding in particular a zero pressure outer condition. Providing all these constraints are fulfilled, the CMS method can indeed be used to derive Jupiter models within Juno's present observational constraints. However, we show that the treatment of the outermost layers leads to irreducible errors in the calculation of the gravitational moments and thus on the inferred physical quantities for the planet. We have quantified these errors and evaluated the maximum precision that can be reached with the CMS method in the present and future exploitation of Juno's data.

Dibaryons with Strangeness in Quark Models

NASA Astrophysics Data System (ADS)

Chen, Mei; Gong, Fang; Huang, Hongxia; Ping, Jialun

The extended quark delocalization color screening model, which incorporates Goldstone-boson-exchange with soft cutoff, and chiral quark model are employed to do a systematic dynamical calculation of six-quark systems with strangeness. The two models give similar results, although they have different attraction mechanisms. Comparing with the previous calculation of the extended quark delocalization color screening model, in which the Goldstone-bosons are introduced with hard cutoff, the present calculation obtains a little large binding energies for most of the states. However, the conclusions are the same. The calculations show that NΩ state with IJ = 1/2, 2 is a good dibaryon candidate with narrow width, and ΩΩ state with IJ = 00 is a stable dibaryon against the strong interaction. The calculations also reveal several other possible dibaryon candidates with high angular momentum, ΔΣ*(1/2, 3), ΔΞ*(1, 3), etc. These states may have too wide width to be observed experimentally.

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

NASA Astrophysics Data System (ADS)

Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

2017-02-01

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5-6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

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

Ringholm, Magnus; Ruud, Kenneth; Bast, Radovan

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields,more » reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.« less

Measurement of the cross section for prompt isolated diphoton production in pp̄ collisions at √s=1.96 TeV

DOE PAGES

Aaltonen, T.; Álvarez González, B.; Amerio, S.; ...

2011-09-15

This article reports a measurement of the production cross section of prompt isolated photon pairs in proton-antiproton collisions at √s=1.96 TeV using the CDF II detector at the Fermilab Tevatron collider. The data correspond to an integrated luminosity of 5.36 fb⁻¹. The cross section is presented as a function of kinematic variables sensitive to the reaction mechanisms. The results are compared with three perturbative QCD calculations: (1) a leading-order parton shower Monte Carlo, (2) a fixed next-to-leading-order calculation and (3) a next-to-leading-order/next-to-next-to-leading-log resummed calculation. The comparisons show that, within their known limitations, all calculations predict the main features of themore » data, but no calculation adequately describes all aspects of the data.« less

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

Steiner, J.L.; Lime, J.F.; Elson, J.S.

One dimensional TRAC transient calculations of the process inherent ultimate safety (PIUS) advanced reactor design were performed for a pump-trip SCRAM. The TRAC calculations showed that the reactor power response and shutdown were in qualitative agreement with the one-dimensional analyses presented in the PIUS Preliminary Safety Information Document (PSID) submitted by Asea Brown Boveri (ABB) to the US Nuclear Regulatory Commission for preapplication safety review. The PSID analyses were performed with the ABB-developed RIGEL code. The TRAC-calculated phenomena and trends were also similar to those calculated with another one-dimensional PIUS model, the Brookhaven National Laboratory developed PIPA code. A TRACmore » pump-trip SCRAM transient has also been calculated with a TRAC model containing a multi-dimensional representation of the PIUS intemal flow structures and core region. The results obtained using the TRAC fully one-dimensional PIUS model are compared to the RIGEL, PIPA, and TRAC multi-dimensional results.« less

Cross-Cultural Adaptation and Validation of the MPAM-R to Brazilian Portuguese and Proposal of a New Method to Calculate Factor Scores

PubMed Central

Albuquerque, Maicon R.; Lopes, Mariana C.; de Paula, Jonas J.; Faria, Larissa O.; Pereira, Eveline T.; da Costa, Varley T.

2017-01-01

In order to understand the reasons that lead individuals to practice physical activity, researchers developed the Motives for Physical Activity Measure-Revised (MPAM-R) scale. In 2010, a translation of MPAM-R to Portuguese and its validation was performed. However, psychometric measures were not acceptable. In addition, factor scores in some sports psychology scales are calculated by the mean of scores by items of the factor. Nevertheless, it seems appropriate that items with higher factor loadings, extracted by Factor Analysis, have greater weight in the factor score, as items with lower factor loadings have less weight in the factor score. The aims of the present study are to translate, validate the MPAM-R for Portuguese versions, and investigate agreement between two methods used to calculate factor scores. Three hundred volunteers who were involved in physical activity programs for at least 6 months were collected. Confirmatory Factor Analysis of the 30 items indicated that the version did not fit the model. After excluding four items, the final model with 26 items showed acceptable model fit measures by Exploratory Factor Analysis, as well as it conceptually supports the five factors as the original proposal. When two methods are compared to calculate factors scores, our results showed that only “Enjoyment” and “Appearance” factors showed agreement between methods to calculate factor scores. So, the Portuguese version of the MPAM-R can be used in a Brazilian context, and a new proposal for the calculation of the factor score seems to be promising. PMID:28293203

Potential of pin-by-pin SPN calculations as an industrial reference

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

Fliscounakis, M.; Girardi, E.; Courau, T.

2012-07-01

This paper aims at analysing the potential of pin-by-pin SP{sub n} calculations to compute the neutronic flux in PWR cores as an alternative to the diffusion approximation. As far as pin-by-pin calculations are concerned, a SPH equivalence is used to preserve the reactions rates. The use of SPH equivalence is a common practice in core diffusion calculations. In this paper, a methodology to generalize the equivalence procedure in the SP{sub n} equations context is presented. In order to verify and validate the equivalence procedure, SP{sub n} calculations are compared to 2D transport reference results obtained with the APOLL02 code. Themore » validation cases consist in 3x3 analytical assembly color sets involving burn-up heterogeneities, UOX/MOX interfaces, and control rods. Considering various energy discretizations (up to 26 groups) and flux development orders (up to 7) for the SP{sub n} equations, results show that 26-group SP{sub 3} calculations are very close to the transport reference (with pin production rates discrepancies < 1%). This proves the high interest of pin-by-pin SP{sub n} calculations as an industrial reference when relying on 26 energy groups combined with SP{sub 3} flux development order. Additionally, the SP{sub n} results are compared to diffusion pin-by-pin calculations, in order to evaluate the potential benefit of using a SP{sub n} solver as an alternative to diffusion. Discrepancies on pin-production rates are less than 1.6% for 6-group SP{sub 3} calculations against 3.2% for 2-group diffusion calculations. This shows that SP{sub n} solvers may be considered as an alternative to multigroup diffusion. (authors)« less

Optoelectronic and Thermoelectric Properties of Bi2OX 2 (X = S, Se, Te) for Solar Cells and Thermoelectric Devices

NASA Astrophysics Data System (ADS)

Azam, Sikander; Khan, Saleem Ayaz; Goumri-Said, Souraya

2018-02-01

We have explored the optoelectronic structure and related thermoelectric properties of Bi2OX 2 (X = S, Se, Te) using density functional theory and spin-orbit coupling (SOC). We report herein calculations of the bandgap of these bismuth sulfides/oxysulfides to participate in the recent debate regarding such values. The generalized gradient approximation calculations corrected using the SOC scheme estimated bandgaps of 0.950 eV, 0.635 eV, and 0.441 eV for Bi2OS2, Bi2OSe2, and Bi2OTe2, respectively, in close agreement with experimental results and showing better accuracy compared with available theoretical calculations. This bandgap range shows the potential use of Bi2OX 2 for solar cell applications. Hence, we derived their optical and thermoelectric properties. Similarly to one of the parent materials, Bi2S3, a semiconductor with special photovoltaic and thermoelectric properties, the present derivatives Bi2OX 2 show promising characteristics for exploration in the near future for use in solar cells and thermoelectric devices.

A dynamic model for tumour growth and metastasis formation.

PubMed

Haustein, Volker; Schumacher, Udo

2012-07-05

A simple and fast computational model to describe the dynamics of tumour growth and metastasis formation is presented. The model is based on the calculation of successive generations of tumour cells and enables one to describe biologically important entities like tumour volume, time point of 1st metastatic growth or number of metastatic colonies at a given time. The model entirely relies on the chronology of these successive events of the metastatic cascade. The simulation calculations were performed for two embedded growth models to describe the Gompertzian like growth behaviour of tumours. The initial training of the models was carried out using an analytical solution for the size distribution of metastases of a hepatocellular carcinoma. We then show the applicability of our models to clinical data from the Munich Cancer Registry. Growth and dissemination characteristics of metastatic cells originating from cells in the primary breast cancer can be modelled thus showing its ability to perform systematic analyses relevant for clinical breast cancer research and treatment. In particular, our calculations show that generally metastases formation has already been initiated before the primary can be detected clinically.

A dynamic model for tumour growth and metastasis formation

PubMed Central

2012-01-01

A simple and fast computational model to describe the dynamics of tumour growth and metastasis formation is presented. The model is based on the calculation of successive generations of tumour cells and enables one to describe biologically important entities like tumour volume, time point of 1st metastatic growth or number of metastatic colonies at a given time. The model entirely relies on the chronology of these successive events of the metastatic cascade. The simulation calculations were performed for two embedded growth models to describe the Gompertzian like growth behaviour of tumours. The initial training of the models was carried out using an analytical solution for the size distribution of metastases of a hepatocellular carcinoma. We then show the applicability of our models to clinical data from the Munich Cancer Registry. Growth and dissemination characteristics of metastatic cells originating from cells in the primary breast cancer can be modelled thus showing its ability to perform systematic analyses relevant for clinical breast cancer research and treatment. In particular, our calculations show that generally metastases formation has already been initiated before the primary can be detected clinically. PMID:22548735

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

SSMILes: Investigating Various Volcanic Eruptions and Volcano Heights.

ERIC Educational Resources Information Center

Wagner-Pine, Linda; Keith, Donna Graham

1994-01-01

Presents an integrated math/science activity that shows students the differences among the three types of volcanoes using observation, classification, graphing, sorting, problem solving, measurement, averages, pattern relationships, calculators, computers, and research skills. Includes reproducible student worksheet. Lists 13 teacher resources.…

Computer method for design of acoustic liners for turbofan engines

NASA Technical Reports Server (NTRS)

Minner, G. L.; Rice, E. J.

1976-01-01

A design package is presented for the specification of acoustic liners for turbofans. An estimate of the noise generation was made based on modifications of existing noise correlations, for which the inputs are basic fan aerodynamic design variables. The method does not predict multiple pure tones. A target attenuation spectrum was calculated which was the difference between the estimated generation spectrum and a flat annoyance-weighted goal attenuated spectrum. The target spectrum was combined with a knowledge of acoustic liner performance as a function of the liner design variables to specify the acoustic design. The liner design method at present is limited to annular duct configurations. The detailed structure of the liner was specified by combining the required impedance (which is a result of the previous step) with a mathematical model relating impedance to the detailed structure. The design procedure was developed for a liner constructed of perforated sheet placed over honeycomb backing cavities. A sample calculation was carried through in order to demonstrate the design procedure, and experimental results presented show good agreement with the calculated results of the method.

Neutron-gamma flux and dose calculations in a Pressurized Water Reactor (PWR)

NASA Astrophysics Data System (ADS)

Brovchenko, Mariya; Dechenaux, Benjamin; Burn, Kenneth W.; Console Camprini, Patrizio; Duhamel, Isabelle; Peron, Arthur

2017-09-01

The present work deals with Monte Carlo simulations, aiming to determine the neutron and gamma responses outside the vessel and in the basemat of a Pressurized Water Reactor (PWR). The model is based on the Tihange-I Belgian nuclear reactor. With a large set of information and measurements available, this reactor has the advantage to be easily modelled and allows validation based on the experimental measurements. Power distribution calculations were therefore performed with the MCNP code at IRSN and compared to the available in-core measurements. Results showed a good agreement between calculated and measured values over the whole core. In this paper, the methods and hypotheses used for the particle transport simulation from the fission distribution in the core to the detectors outside the vessel of the reactor are also summarized. The results of the simulations are presented including the neutron and gamma doses and flux energy spectra. MCNP6 computational results comparing JEFF3.1 and ENDF-B/VII.1 nuclear data evaluations and sensitivity of the results to some model parameters are presented.

Background radiation in inelastic X-ray scattering and X-ray emission spectroscopy. A study for Johann-type spectrometers

NASA Astrophysics Data System (ADS)

Paredes Mellone, O. A.; Bianco, L. M.; Ceppi, S. A.; Goncalves Honnicke, M.; Stutz, G. E.

2018-06-01

A study of the background radiation in inelastic X-ray scattering (IXS) and X-ray emission spectroscopy (XES) based on an analytical model is presented. The calculation model considers spurious radiation originated from elastic and inelastic scattering processes along the beam paths of a Johann-type spectrometer. The dependence of the background radiation intensity on the medium of the beam paths (air and helium), analysed energy and radius of the Rowland circle was studied. The present study shows that both for IXS and XES experiments the background radiation is dominated by spurious radiation owing to scattering processes along the sample-analyser beam path. For IXS experiments the spectral distribution of the main component of the background radiation shows a weak linear dependence on the energy for the most cases. In the case of XES, a strong non-linear behaviour of the background radiation intensity was predicted for energy analysis very close to the backdiffraction condition, with a rapid increase in intensity as the analyser Bragg angle approaches π / 2. The contribution of the analyser-detector beam path is significantly weaker and resembles the spectral distribution of the measured spectra. Present results show that for usual experimental conditions no appreciable structures are introduced by the background radiation into the measured spectra, both in IXS and XES experiments. The usefulness of properly calculating the background profile is demonstrated in a background subtraction procedure for a real experimental situation. The calculation model was able to simulate with high accuracy the energy dependence of the background radiation intensity measured in a particular XES experiment with air beam paths.

The possible use of a spallation neutron source for neutron capture therapy with epithermal neutrons.

PubMed

Grusell, E; Condé, H; Larsson, B; Rönnqvist, T; Sornsuntisook, O; Crawford, J; Reist, H; Dahl, B; Sjöstrand, N G; Russel, G

1990-01-01

Spallation is induced in a heavy material by 72-MeV protons. The resulting neutrons can be characterized by an evaporation spectrum with a peak energy of less than 2 MeV. The neutrons are moderated in two steps: first in iron and then in carbon. Results from neutron fluence measurements in a perspex phantom placed close to the moderator are presented. Monte Carlo calculations of neutron fluence in a water phantom are also presented under some chosen configurations of spallation source and moderator. The calculations and measurements are in good agreement and show that, for proton currents of less than 0.5 mA, useful thermal-neutron fluences are attainable in the depth of the brain. However, the dose contribution from the unavoidable gamma background component has not been included in the present investigation.

The choice of statistical methods for comparisons of dosimetric data in radiotherapy.

PubMed

Chaikh, Abdulhamid; Giraud, Jean-Yves; Perrin, Emmanuel; Bresciani, Jean-Pierre; Balosso, Jacques

2014-09-18

Novel irradiation techniques are continuously introduced in radiotherapy to optimize the accuracy, the security and the clinical outcome of treatments. These changes could raise the question of discontinuity in dosimetric presentation and the subsequent need for practice adjustments in case of significant modifications. This study proposes a comprehensive approach to compare different techniques and tests whether their respective dose calculation algorithms give rise to statistically significant differences in the treatment doses for the patient. Statistical investigation principles are presented in the framework of a clinical example based on 62 fields of radiotherapy for lung cancer. The delivered doses in monitor units were calculated using three different dose calculation methods: the reference method accounts the dose without tissues density corrections using Pencil Beam Convolution (PBC) algorithm, whereas new methods calculate the dose with tissues density correction for 1D and 3D using Modified Batho (MB) method and Equivalent Tissue air ratio (ETAR) method, respectively. The normality of the data and the homogeneity of variance between groups were tested using Shapiro-Wilks and Levene test, respectively, then non-parametric statistical tests were performed. Specifically, the dose means estimated by the different calculation methods were compared using Friedman's test and Wilcoxon signed-rank test. In addition, the correlation between the doses calculated by the three methods was assessed using Spearman's rank and Kendall's rank tests. The Friedman's test showed a significant effect on the calculation method for the delivered dose of lung cancer patients (p <0.001). The density correction methods yielded to lower doses as compared to PBC by on average (-5 ± 4.4 SD) for MB and (-4.7 ± 5 SD) for ETAR. Post-hoc Wilcoxon signed-rank test of paired comparisons indicated that the delivered dose was significantly reduced using density-corrected methods as compared to the reference method. Spearman's and Kendall's rank tests indicated a positive correlation between the doses calculated with the different methods. This paper illustrates and justifies the use of statistical tests and graphical representations for dosimetric comparisons in radiotherapy. The statistical analysis shows the significance of dose differences resulting from two or more techniques in radiotherapy.

Gradient corrections to the exchange-correlation free energy

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-07

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures abovemore » 10 000 K.« less

Use of cooling air heat exchangers as replacements for hot section strategic materials

NASA Technical Reports Server (NTRS)

Gauntner, J. W.

1983-01-01

Because of financial and political constraints, strategic aerospace materials required for the hot section of future engines might be in short supply. As an alternative to these strategic materials, this study examines the use of a cooling air heat exchanger in combination with less advanced hot section materials. Cycle calculations are presented for future turbofan systems with overall pressure ratios to 65, bypass ratios near 13, and combustor exit temperatures to 3260 R. These calculations quantify the effect on TSFC of using a decreased materials technology in a turbofan system. The calculations show that the cooling air heat exchanger enables the feasibility of these engines. Previously announced in STAR as N83-34946

Effects of inflow distortion profiles on fan tone noise calculated using a 3-D theory

NASA Technical Reports Server (NTRS)

Kobayashi, H.; Groeneweg, J. F.

1979-01-01

Calculations of the fan tone acoustic power and modal structure generated by complex distortions in axial inflow velocity are presented. The model used treats the motor as a rotating three-dimensional cascade and calculates the acoustic field from the distortion-produced dipole distribution on the blades including noncompact source effects. Radial and circumferential distortion shapes are synthesized from Fourier-Bessel components representing individual distortion modes. The relation between individual distortion modes and the generated acoustic modes is examined for particular distortion cases. Comparisons between theoretical and experimental results for distortions produced by wakes from upstream radial rods show that the analysis is a good predictor of acoustic power dependence on disturbance strength.

Effect of particle size distribution on the separation efficiency in liquid chromatography.

PubMed

Horváth, Krisztián; Lukács, Diána; Sepsey, Annamária; Felinger, Attila

2014-09-26

In this work, the influence of the width of particle size distribution (PSD) on chromatographic efficiency is studied. The PSD is described by lognormal distribution. A theoretical framework is developed in order to calculate heights equivalent to a theoretical plate in case of different PSDs. Our calculations demonstrate and verify that wide particle size distributions have significant effect on the separation efficiency of molecules. The differences of fully porous and core-shell phases regarding the influence of width of PSD are presented and discussed. The efficiencies of bimodal phases were also calculated. The results showed that these packings do not have any advantage over unimodal phases. Copyright © 2014 Elsevier B.V. All rights reserved.

Rearrangement of valence neutrons in the neutrinoless double- β decay of Xe 136

DOE PAGES

Szwec, S. V.; Kay, B. P.; Cocolios, T. E.; ...

2016-11-15

Here, a quantitative description of the change in ground-state neutron occupancies between 136Xe and 136Ba, the initial and final state in the neutrinoless double-β decay of 136Xe, has been extracted from precision measurements of the cross sections of single-neutron-adding and -removing reactions. Comparisons are made to recent theoretical calculations of the same properties using various nuclear-structure models. These are the same calculations used to determine the magnitude of the nuclear matrix elements for the process, which at present disagree with each other by factors of 2 or 3. The experimental neutron occupancies show some disagreement with the theoretical calculations.

Uncertainty Quantification of Evapotranspiration and Infiltration from Modeling and Historic Time Series at the Savannah River F-Area

NASA Astrophysics Data System (ADS)

Faybishenko, B.; Flach, G. P.

2012-12-01

The objectives of this presentation are: (a) to illustrate the application of Monte Carlo and fuzzy-probabilistic approaches for uncertainty quantification (UQ) in predictions of potential evapotranspiration (PET), actual evapotranspiration (ET), and infiltration (I), using uncertain hydrological or meteorological time series data, and (b) to compare the results of these calculations with those from field measurements at the U.S. Department of Energy Savannah River Site (SRS), near Aiken, South Carolina, USA. The UQ calculations include the evaluation of aleatory (parameter uncertainty) and epistemic (model) uncertainties. The effect of aleatory uncertainty is expressed by assigning the probability distributions of input parameters, using historical monthly averaged data from the meteorological station at the SRS. The combined effect of aleatory and epistemic uncertainties on the UQ of PET, ET, and Iis then expressed by aggregating the results of calculations from multiple models using a p-box and fuzzy numbers. The uncertainty in PETis calculated using the Bair-Robertson, Blaney-Criddle, Caprio, Hargreaves-Samani, Hamon, Jensen-Haise, Linacre, Makkink, Priestly-Taylor, Penman, Penman-Monteith, Thornthwaite, and Turc models. Then, ET is calculated from the modified Budyko model, followed by calculations of I from the water balance equation. We show that probabilistic and fuzzy-probabilistic calculations using multiple models generate the PET, ET, and Idistributions, which are well within the range of field measurements. We also show that a selection of a subset of models can be used to constrain the uncertainty quantification of PET, ET, and I.

Depletion Calculations Based on Perturbations. Application to the Study of a Rep-Like Assembly at Beginning of Cycle with TRIPOLI-4®.

NASA Astrophysics Data System (ADS)

Dieudonne, Cyril; Dumonteil, Eric; Malvagi, Fausto; M'Backé Diop, Cheikh

2014-06-01

For several years, Monte Carlo burnup/depletion codes have appeared, which couple Monte Carlo codes to simulate the neutron transport to deterministic methods, which handle the medium depletion due to the neutron flux. Solving Boltzmann and Bateman equations in such a way allows to track fine 3-dimensional effects and to get rid of multi-group hypotheses done by deterministic solvers. The counterpart is the prohibitive calculation time due to the Monte Carlo solver called at each time step. In this paper we present a methodology to avoid the repetitive and time-expensive Monte Carlo simulations, and to replace them by perturbation calculations: indeed the different burnup steps may be seen as perturbations of the isotopic concentration of an initial Monte Carlo simulation. In a first time we will present this method, and provide details on the perturbative technique used, namely the correlated sampling. In a second time the implementation of this method in the TRIPOLI-4® code will be discussed, as well as the precise calculation scheme a meme to bring important speed-up of the depletion calculation. Finally, this technique will be used to calculate the depletion of a REP-like assembly, studied at beginning of its cycle. After having validated the method with a reference calculation we will show that it can speed-up by nearly an order of magnitude standard Monte-Carlo depletion codes.

On the mechanism of X-ray production by dart leaders of lightning flashes

NASA Astrophysics Data System (ADS)

Cooray, Vernon; Dwyer, Joseph; Rakov, V.; Rahman, Mahbubur

2010-07-01

Radiation with energies up to about 250 keV associated with the dart leader phase of rocket-triggered lightning were reported by Dwyer et al. (2004). The mechanism of X-ray generation by dart leaders, however, is unknown at present. Recently, Cooray et al. (2009a) developed physical concepts and mathematical techniques necessary to calculate the electric field associated with the tip of dart leaders. We have utilized the results of these calculations together with the energy dependent frictional force on electrons, as presented by Moss et al. (2006), to evaluate the maximum energy an electron will receive in accelerating in the dart-leader-tip electric field. The main assumptions made in performing the calculations are: (a) the dart leader channel is straight and vertical; (b) the path of the electrons are straight inside the channel; and (c) the decay of the channel temperature is uniform along the length of the dart leader. In the calculation, we have taken into account the fact that the electric field is changing both in space and time and that the gas in the defunct return stroke channel is at atmospheric pressure and at elevated temperature (i.e. reduced gas density). The results of the calculation show that for a given dart leader current there is a critical defunct-return-stroke-channel temperature above which the cold electron runaway becomes feasible. For a typical dart leader, this temperature is around 2500 K. This critical temperature decreases with increase in dart leader current. Since the temperature of the defunct return stroke channel may lie in the range of 2000-4000 K, the results show that the electric field at the tip of dart leaders is capable of accelerating electrons to MeV energy levels.

Thermosolutal convection during dendritic solidification

NASA Technical Reports Server (NTRS)

Heinrich, J. C.; Nandapurkar, P.; Poirier, D. R.; Felicelli, S.

1989-01-01

This paper presents a mathematical model for directional solidification of a binary alloy including a dendritic region underlying an all-liquid region. It is assumed initially that there exists a nonconvecting state with planar isotherms and isoconcentrates solidifying at a constant velocity. The stability of this system has been analyzed and nonlinear calculations are performed that show the effect of convection in the solidification process when the system is unstable. Results of calculations for various cases defined by the initial temperature gradient at the dendrite tips and varying strength of the gravitational field are presented for systems involving lead-tin alloys. The results show that the systems are stable for a gravitational constant of 0.0001 g(0) and that convection can be suppressed by appropriate choice of the container's size for higher values of the gravitational constant. It is also concluded that for the lead-tin systems considered, convection in the mushy zone is not significant below the upper 20 percent of the dendritic zone, if al all.

Chemical evolution via beta decay: a case study in strontium-90

NASA Astrophysics Data System (ADS)

Marks, N. A.; Carter, D. J.; Sassi, M.; Rohl, A. L.; Sickafus, K. E.; Uberuaga, B. P.; Stanek, C. R.

2013-02-01

Using 90Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO3 and SrH2. By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.

Chemical evolution via beta decay: a case study in strontium-90.

PubMed

Marks, N A; Carter, D J; Sassi, M; Rohl, A L; Sickafus, K E; Uberuaga, B P; Stanek, C R

2013-02-13

Using (90)Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO(3) and SrH(2). By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.

Calcium isotope fractionation between aqueous compounds relevant to low-temperature geochemistry, biology and medicine

NASA Astrophysics Data System (ADS)

Moynier, Frédéric; Fujii, Toshiyuki

2017-03-01

Stable Ca isotopes are fractionated between bones, urine and blood of animals and between soils, roots and leaves of plants by >1000 ppm for the 44Ca/40Ca ratio. These isotopic variations have important implications to understand Ca transport and fluxes in living organisms; however, the mechanisms of isotopic fractionation are unclear. Here we present ab initio calculations for the isotopic fractionation between various aqueous species of Ca and show that this fractionation can be up to 3000 ppm. We show that the Ca isotopic fractionation between soil solutions and plant roots can be explained by the difference of isotopic fractionation between the different first shell hydration degree of Ca2+ and that the isotopic fractionation between roots and leaves is controlled by the precipitation of Ca-oxalates. The isotopic fractionation between blood and urine is due to the complexation of heavy Ca with citrate and oxalates in urine. Calculations are presented for additional Ca species that may be useful to interpret future Ca isotopic measurements.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

Improving hydropower choices via an online and open access tool

PubMed Central

Vilela, Thais; Reid, John

2017-01-01

This paper describes and validates the HydroCalculator Tool developed by Conservation Strategy Fund. The HydroCalculator Tool allows researchers, policy-makers and citizens to easily assess hydropower feasibility, by calculating traditional financial indicators, such as the levelized cost of energy, as well as greenhouse gas emissions and the economic net present value including emissions costs. Currently, people other than project developers have limited or no access to such information, which stifles informed public debate on electric energy options. Within this context, the use of the HydroCalculator Tool may contribute to the debate, by facilitating access to information. To validate the tool’s greenhouse gas calculations, we replicate two peer-reviewed articles that estimate greenhouse gas emissions from different hydropower plants in the Amazon basin. The estimates calculated by the HydroCalculator Tool are similar to the ones found in both peer-reviewed articles. The results show that hydropower plants can lead to greenhouse gas emissions and that, in some cases, these emissions can be larger than those of alternative energy sources producing the same amount of electricity. PMID:28650968

Improving hydropower choices via an online and open access tool.

PubMed

Vilela, Thais; Reid, John

2017-01-01

This paper describes and validates the HydroCalculator Tool developed by Conservation Strategy Fund. The HydroCalculator Tool allows researchers, policy-makers and citizens to easily assess hydropower feasibility, by calculating traditional financial indicators, such as the levelized cost of energy, as well as greenhouse gas emissions and the economic net present value including emissions costs. Currently, people other than project developers have limited or no access to such information, which stifles informed public debate on electric energy options. Within this context, the use of the HydroCalculator Tool may contribute to the debate, by facilitating access to information. To validate the tool's greenhouse gas calculations, we replicate two peer-reviewed articles that estimate greenhouse gas emissions from different hydropower plants in the Amazon basin. The estimates calculated by the HydroCalculator Tool are similar to the ones found in both peer-reviewed articles. The results show that hydropower plants can lead to greenhouse gas emissions and that, in some cases, these emissions can be larger than those of alternative energy sources producing the same amount of electricity.

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.

Probing the structural evolution and bonding properties of PtnC2-/0 (n = 1-7) clusters by density functional calculations

NASA Astrophysics Data System (ADS)

Lu, Sheng-Jie

2018-05-01

We present a theoretical investigation on the structural evolution and bonding properties of PtnC2-/0 (n = 1-7) clusters using density functional theoretical calculations. The results showed that both anionic and neutral PtnC2 (n = 1-7) clusters primarily adopt 2D planar chain-shaped or ring-based structures. The two C atoms directly interact with each other to form a Csbnd C bond for n = 1-3, while the two C atoms are separated by the Pt atoms for n = 4-7, except for neutral Pt5C2. Pt4C2- anion and Pt4C2 neutral both show σ plus π double delocalized bonding patterns.

A concise approach for building the s-T diagram for Mn-Fe-P-Si hysteretic magnetocaloric material

NASA Astrophysics Data System (ADS)

Christiaanse, T. V.; Campbell, O.; Trevizoli, P. V.; Misra, S.; van Asten, D.; Zhang, L.; Govindappa, P.; Niknia, I.; Teyber, R.; Rowe, A.

2017-09-01

The use of first order magnetocaloric materials (FOM’s) in magnetic cycles is of interest for the development of efficient magnetic heat pumps. FOM’s present promising magnetocaloric properties; however, hysteresis reduces the reversible adiabatic temperature change (Δ Tad ) of these materials, and consequently, impacts performance. The present paper evaluates the reversible Δ Tad in a FOM. Six samples of the Mn-Fe-P-Si material with different transition temperatures are examined. The samples are measured for heat capacity, magnetization, and adiabatic temperature change using heating and cooling protocols to characterize hysteresis. After correcting demagnetizing fields, the entropy-temperature (s-T ) diagrams are constructed and used to calculate adiabatic temperature change using four different thermal paths. The post-calculated Δ Tad is compared with experimental data from direct Δ Tad measurements. Most of the samples of Mn-Fe-P-Si show that post-calculated Δ Tad resulting from the heating zero field and cooling in-field entropy curves align best with the Δ Tad measurements. The impact of the demagnetizing field is shown in terms of absolute variation to the post-calculated Δ Tad . A functional representation is used to explain observed data sensitivities in the post-calculated Δ Tad .

Resonant Raman scattering background in XRF spectra of binary samples

NASA Astrophysics Data System (ADS)

Sánchez, Héctor Jorge; Leani, Juan José

2015-02-01

In x-ray fluorescence analysis, spectra present singular characteristics produced by the different scattering processes. When atoms are irradiated with incident energy lower and close to an absorption edge, scattering peaks appear due to an inelastic process known as resonant Raman scattering. In this work we present theoretical calculations of the resonant Raman scattering contributions to the background of x-ray fluorescence spectra of binary samples of current technological or biological interest. On one hand, a binary alloy of Fe with traces of Mn (Mn: 0.01%, Fe: 99.99%) was studied because of its importance in the stainless steels industries. On the second hand a pure sample of Ti with V traces (Ti: 99%, V: 1%) was analyzed due to the current relevance in medical applications. In order to perform the calculations the Shiraiwa and Fujino's model was used to calculate characteristic intensities and scattering interactions. This model makes certain assumptions and approximations to achieve the calculations, especially in the case of the geometrical conditions and the incident and take-off beams. For the binary sample studied in this work and the considered experimental conditions, the calculations show that the resonant Raman scattering background is significant under the fluorescent peak, affects the symmetry of the peaks and, depending on the concentrations, overcomes the enhancements contributions (secondary fluorescence).

Verification measurements and clinical evaluation of the iPlan RT Monte Carlo dose algorithm for 6 MV photon energy

NASA Astrophysics Data System (ADS)

Petoukhova, A. L.; van Wingerden, K.; Wiggenraad, R. G. J.; van de Vaart, P. J. M.; van Egmond, J.; Franken, E. M.; van Santvoort, J. P. C.

2010-08-01

This study presents data for verification of the iPlan RT Monte Carlo (MC) dose algorithm (BrainLAB, Feldkirchen, Germany). MC calculations were compared with pencil beam (PB) calculations and verification measurements in phantoms with lung-equivalent material, air cavities or bone-equivalent material to mimic head and neck and thorax and in an Alderson anthropomorphic phantom. Dosimetric accuracy of MC for the micro-multileaf collimator (MLC) simulation was tested in a homogeneous phantom. All measurements were performed using an ionization chamber and Kodak EDR2 films with Novalis 6 MV photon beams. Dose distributions measured with film and calculated with MC in the homogeneous phantom are in excellent agreement for oval, C and squiggle-shaped fields and for a clinical IMRT plan. For a field with completely closed MLC, MC is much closer to the experimental result than the PB calculations. For fields larger than the dimensions of the inhomogeneities the MC calculations show excellent agreement (within 3%/1 mm) with the experimental data. MC calculations in the anthropomorphic phantom show good agreement with measurements for conformal beam plans and reasonable agreement for dynamic conformal arc and IMRT plans. For 6 head and neck and 15 lung patients a comparison of the MC plan with the PB plan was performed. Our results demonstrate that MC is able to accurately predict the dose in the presence of inhomogeneities typical for head and neck and thorax regions with reasonable calculation times (5-20 min). Lateral electron transport was well reproduced in MC calculations. We are planning to implement MC calculations for head and neck and lung cancer patients.

A spectrum fractal feature classification algorithm for agriculture crops with hyper spectrum image

NASA Astrophysics Data System (ADS)

Su, Junying

2011-11-01

A fractal dimension feature analysis method in spectrum domain for hyper spectrum image is proposed for agriculture crops classification. Firstly, a fractal dimension calculation algorithm in spectrum domain is presented together with the fast fractal dimension value calculation algorithm using the step measurement method. Secondly, the hyper spectrum image classification algorithm and flowchart is presented based on fractal dimension feature analysis in spectrum domain. Finally, the experiment result of the agricultural crops classification with FCL1 hyper spectrum image set with the proposed method and SAM (spectral angle mapper). The experiment results show it can obtain better classification result than the traditional SAM feature analysis which can fulfill use the spectrum information of hyper spectrum image to realize precision agricultural crops classification.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Raman and infrared spectra and theoretical calculations of dipicolinic acid, dinicotinic acid, and their dianions

NASA Astrophysics Data System (ADS)

McCann, Kathleen; Laane, Jaan

2008-11-01

The Raman and infrared spectra of dipicolinic acid (DPA) and dinicotinic acid (DNic) and their salts (CaDPA, Na 2DPA, and CaDNic) have been recorded and the spectra have been assigned. Ab initio and DFT calculations were carried out to predict the structures and vibrational spectra and were compared to the experimental results. Because of extensive intermolecular hydrogen bonding in the crystals of these molecules, the calculated structures and spectra for the individual molecules agree only moderately well with the experimental values. Theoretical calculations were also carried out for DPA dimers and DPA·2H 2O to better understand the intermolecular interactions. The spectra do show that DPA and its calcium salt, which are present in anthrax spores, can be distinguished from the very similar DNic and CaDNic.

Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

NASA Astrophysics Data System (ADS)

Ford, Denise Christine

Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H2SO4 <-> HFSO3 + H2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitor the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities---hydrogen, oxygen, nitrogen, and carbon---in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic impurities in niobium SRF cavities, which can cause a loss of local superconductivity. I calculated magnetic configurations of niobium hydrides and oxides, and show that stoichiometric hydride and oxide structures are nonmagnetic, but defective oxide structures retain local magnetic moments.

Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

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

Ford, Denise Christine

Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H 2SO 4 <-> HFSO 3 + H 2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitormore » the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities – hydrogen, oxygen, nitrogen, and carbon – in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I present the beginning of a model to describe magnetic impurities in niobium SRF cavities, which can cause a loss of local superconductivity. I calculated magnetic configurations of niobium hydrides and oxides, and show that stoichiometric hydride and oxide structures are nonmagnetic, but defective oxide structures retain local magnetic moments.« less

Space resection model calculation based on Random Sample Consensus algorithm

NASA Astrophysics Data System (ADS)

Liu, Xinzhu; Kang, Zhizhong

2016-03-01

Resection has been one of the most important content in photogrammetry. It aims at the position and attitude information of camera at the shooting point. However in some cases, the observed values for calculating are with gross errors. This paper presents a robust algorithm that using RANSAC method with DLT model can effectually avoiding the difficulties to determine initial values when using co-linear equation. The results also show that our strategies can exclude crude handicap and lead to an accurate and efficient way to gain elements of exterior orientation.

A Massively Parallel Code for Polarization Calculations

NASA Astrophysics Data System (ADS)

Akiyama, Shizuka; Höflich, Peter

2001-03-01

We present an implementation of our Monte-Carlo radiation transport method for rapidly expanding, NLTE atmospheres for massively parallel computers which utilizes both the distributed and shared memory models. This allows us to take full advantage of the fast communication and low latency inherent to nodes with multiple CPUs, and to stretch the limits of scalability with the number of nodes compared to a version which is based on the shared memory model. Test calculations on a local 20-node Beowulf cluster with dual CPUs showed an improved scalability by about 40%.

Numerical simulation of freckle formation in directional solidification of binary alloys

NASA Technical Reports Server (NTRS)

Felicelli, Sergio D.; Heinrich, Juan C.; Poirier, David R.

1992-01-01

A mathematical model of solidification is presented which simulates the formation of segregation models known as 'freckles' during directional solidification of binary alloys. The growth of the two-phase or dendritic zone is calculated by solving the coupled equations of momentum, energy, and solute transport, as well as maintaining the thermodynamic constraints dictated by the phase diagram of the alloy. Calculations for lead-tin alloys show that the thermosolutal convection in the dendritic zone during solidification can produce heavily localized inhomogeneities in the composition of the final alloy.

Calculation evaluation of multiplying properties of LWR with thorium fuel

NASA Astrophysics Data System (ADS)

Shamanin, I. V.; Grachev, V. M.; Knyshev, V. V.; Bedenko, S. V.; Novikova, N. G.

2017-01-01

The results of multiplying properties design research of the unit cell and LWR fuel assembly with the high temperature gas-cooled thorium reactor fuel pellet are presented in the work. The calculation evaluation showed the possibility of using thorium in LWR effectively. In this case the amount of fissile isotope is 2.45 times smaller in comparison with the standard loading of LWR. The research and numerical experiments were carried out using the verified accounting code of the program MCU5, modern libraries of evaluated nuclear data and multigroup approximations.

Learning with Calculator Games

ERIC Educational Resources Information Center

Frahm, Bruce

2013-01-01

Educational games provide a fun introduction to new material and a review of mathematical algorithms. Specifically, games can be designed to assist students in developing mathematical skills as an incidental consequence of the game-playing process. The programs presented in this article are adaptations of board games or television shows that…

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

Abou El-Maaref, A., E-mail: aahmh@hotmail.com; Allam, S.H.; El-Sherbini, Th.M.

The energy levels, oscillator strengths, line strengths, and transition probabilities for transitions among the terms belonging to the 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p and 3s{sup 2}3p4d configurations of silicon-like ions (Zn XVII, Ga XVIII, Ge XIX, and As XX) have been calculated using the configuration-interaction code CIV3. The calculations have been carried out in the intermediate coupling scheme using the Breit–Pauli Hamiltonian. The present calculations have been compared with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement withmore » both experimental and theoretical data. Lifetimes of the excited levels have also been calculated. -- Highlights: •We have calculated the fine-structure energy levels of Si-like Zn, Ga, Ge and As. •The calculations are performed using the configuration interaction method (CIV3). •We have calculated the oscillator strengths, line strengths and transition rates. •The wavelengths of the transitions are listed in this article. •We also have made comparisons between our data and other calculations.« less

Linear systems on balancing chemical reaction problem

NASA Astrophysics Data System (ADS)

Kafi, R. A.; Abdillah, B.

2018-01-01

The concept of linear systems appears in a variety of applications. This paper presents a small sample of the wide variety of real-world problems regarding our study of linear systems. We show that the problem in balancing chemical reaction can be described by homogeneous linear systems. The solution of the systems is obtained by performing elementary row operations. The obtained solution represents the finding coefficients of chemical reaction. In addition, we present a computational calculation to show that mathematical software such as Matlab can be used to simplify completion of the systems, instead of manually using row operations.

Diagnostics for insufficiencies of posterior calculations in Bayesian signal inference.

PubMed

Dorn, Sebastian; Oppermann, Niels; Ensslin, Torsten A

2013-11-01

We present an error-diagnostic validation method for posterior distributions in Bayesian signal inference, an advancement of a previous work. It transfers deviations from the correct posterior into characteristic deviations from a uniform distribution of a quantity constructed for this purpose. We show that this method is able to reveal and discriminate several kinds of numerical and approximation errors, as well as their impact on the posterior distribution. For this we present four typical analytical examples of posteriors with incorrect variance, skewness, position of the maximum, or normalization. We show further how this test can be applied to multidimensional signals.

Construction of new skin models and calculation of skin dose coefficients for electron exposures

NASA Astrophysics Data System (ADS)

Yeom, Yeon Soo; Kim, Chan Hyeong; Nguyen, Thang Tat; Choi, Chansoo; Han, Min Cheol; Jeong, Jong Hwi

2016-08-01

The voxel-type reference phantoms of the International Commission on Radiological Protection (ICRP), due to their limited voxel resolutions, cannot represent the 50- μm-thick radiosensitive target layer of the skin necessary for skin dose calculations. Alternatively, in ICRP Publication 116, the dose coefficients (DCs) for the skin were calculated approximately, averaging absorbed dose over the entire skin depth of the ICRP phantoms. This approximation is valid for highly-penetrating radiations such as photons and neutrons, but not for weakly penetrating radiations like electrons due to the high gradient in the dose distribution in the skin. To address the limitation, the present study introduces skin polygon-mesh (PM) models, which have been produced by converting the skin models of the ICRP voxel phantoms to a high-quality PM format and adding a 50- μm-thick radiosensitive target layer into the skin models. Then, the constructed skin PM models were implemented in the Geant4 Monte Carlo code to calculate the skin DCs for external exposures of electrons. The calculated values were then compared with the skin DCs of the ICRP Publication 116. The results of the present study show that for high-energy electrons (≥ 1 MeV), the ICRP-116 skin DCs are, indeed, in good agreement with the skin DCs calculated in the present study. For low-energy electrons (< 1 MeV), however, significant discrepancies were observed, and the ICRP-116 skin DCs underestimated the skin dose as much as 15 times for some energies. Besides, regardless of the small tissue weighting factor of the skin ( w T = 0.01), the discrepancies in the skin dose were found to result in significant discrepancies in the effective dose, demonstarting that the effective DCs in ICRP-116 are not reliable for external exposure to electrons.

Calculating the Responses of Self-Powered Radiation Detectors.

NASA Astrophysics Data System (ADS)

Thornton, D. A.

Available from UMI in association with The British Library. The aim of this research is to review and develop the theoretical understanding of the responses of Self -Powered Radiation Detectors (SPDs) in Pressurized Water Reactors (PWRs). Two very different models are considered. A simple analytic model of the responses of SPDs to neutrons and gamma radiation is presented. It is a development of the work of several previous authors and has been incorporated into a computer program (called GENSPD), the predictions of which have been compared with experimental and theoretical results reported in the literature. Generally, the comparisons show reasonable consistency; where there is poor agreement explanations have been sought and presented. Two major limitations of analytic models have been identified; neglect of current generation in insulators and over-simplified electron transport treatments. Both of these are developed in the current work. A second model based on the Explicit Representation of Radiation Sources and Transport (ERRST) is presented and evaluated for several SPDs in a PWR at beginning of life. The model incorporates simulation of the production and subsequent transport of neutrons, gamma rays and electrons, both internal and external to the detector. Neutron fluxes and fuel power ratings have been evaluated with core physics calculations. Neutron interaction rates in assembly and detector materials have been evaluated in lattice calculations employing deterministic transport and diffusion methods. The transport of the reactor gamma radiation has been calculated with Monte Carlo, adjusted diffusion and point-kernel methods. The electron flux associated with the reactor gamma field as well as the internal charge deposition effects of the transport of photons and electrons have been calculated with coupled Monte Carlo calculations of photon and electron transport. The predicted response of a SPD is evaluated as the sum of contributions from individual response mechanisms.

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Study on characteristics of the aperture-averaging factor of atmospheric scintillation in terrestrial optical wireless communication

NASA Astrophysics Data System (ADS)

Shen, Hong; Liu, Wen-xing; Zhou, Xue-yun; Zhou, Li-ling; Yu, Long-Kun

2018-02-01

In order to thoroughly understand the characteristics of the aperture-averaging effect of atmospheric scintillation in terrestrial optical wireless communication and provide references for engineering design and performance evaluation of the optics system employed in the atmosphere, we have theoretically deduced the generally analytic expression of the aperture-averaging factor of atmospheric scintillation, and numerically investigated characteristics of the apertureaveraging factor under different propagation conditions. The limitations of the current commonly used approximate calculation formula of aperture-averaging factor have been discussed, and the results showed that the current calculation formula is not applicable for the small receiving aperture under non-uniform turbulence link. Numerical calculation has showed that aperture-averaging factor of atmospheric scintillation presented an exponential decline model for the small receiving aperture under non-uniform turbulent link, and the general expression of the model was given. This model has certain guiding significance for evaluating the aperture-averaging effect in the terrestrial optical wireless communication.

Effects of Shape and Strain Distribution of Quantum Dots on Optical Transition in the Quantum Dot Infrared Photodetectors

PubMed Central

2008-01-01

We present a systemic theoretical study of the electronic properties of the quantum dots inserted in quantum dot infrared photodetectors (QDIPs). The strain distribution of three different shaped quantum dots (QDs) with a same ratio of the base to the vertical aspect is calculated by using the short-range valence-force-field (VFF) approach. The calculated results show that the hydrostatic strain ɛHvaries little with change of the shape, while the biaxial strain ɛBchanges a lot for different shapes of QDs. The recursion method is used to calculate the energy levels of the bound states in QDs. Compared with the strain, the shape plays a key role in the difference of electronic bound energy levels. The numerical results show that the deference of bound energy levels of lenslike InAs QD matches well with the experimental results. Moreover, the pyramid-shaped QD has the greatest difference from the measured experimental data. PMID:20596318

First-principles calculations of phonons and Raman and infrared spectra in Cd-IV-N2 compounds

NASA Astrophysics Data System (ADS)

Lyu, Sai; Lambrecht, Walter R. L.

2018-05-01

A first-principles study of the phonons at the zone center in Cd-IV-N2 compounds is presented with IV = Si, Ge, Sn. The calculations are performed for the most likely Pbn21 crystal structure, after showing that it is indeed lower in total energy compared to the closely related Pmc21 structure. The normal mode frequencies are calculated using density functional perturbation theory and symmetry labeled. The longitudinal optical-transverse optical splittings are determined using the Born effective charges which are also reported. These are used to simulate polarized Raman spectra for different scattering configurations as well as the infrared absorption and reflection spectra. The mode frequencies are found to decrease from Si to Ge to Sn as group-IV cation. The spectra show a wide variety of number of prominent peaks and relative intensities in spite of the great similarities of these three materials. Phonon densities of states and their analysis in atom by atom contributions are also reported.

Possible complementary cosmic-ray systems: Nuclei and antinuclei

NASA Technical Reports Server (NTRS)

Buck, Warren W.; Wilson, John W.; Townsend, Lawrence W.; Norbury, John W.

1987-01-01

Arguments are presented for the possible existence of antinuclei of charge Absolute Value of Z greater than 2 and particularly galactic cosmic antinuclei. Theoretical antinucleus-nucleus optical model cross sections are calculated and presented for the first time. A brief review of the nucleon-antinucleon interaction is also presented and its connection with the antinucleus-nucleus interaction is made. The predicted cross sections are smooth and show no structure. Finally, the findings are tied together with the formation of microlesions in living tissue.

Beyond the Floor Effect on the Wechsler Intelligence Scale for Children-4th Ed. (WISC-IV): Calculating IQ and Indexes of Subjects Presenting a Floored Pattern of Results

ERIC Educational Resources Information Center

Orsini, A.; Pezzuti, L.; Hulbert, S.

2015-01-01

Background: It is now widely known that children with severe intellectual disability show a 'floor effect' on the Wechsler scales. This effect emerges because the practice of transforming raw scores into scaled scores eliminates any variability present in participants with low intellectual ability and because intelligence quotient (IQ) scores are…

Analytic representation of FK/Fπ in two loop chiral perturbation theory

NASA Astrophysics Data System (ADS)

Ananthanarayan, B.; Bijnens, Johan; Friot, Samuel; Ghosh, Shayan

2018-05-01

We present an analytic representation of FK/Fπ as calculated in three-flavor two-loop chiral perturbation theory, which involves expressing three mass scale sunsets in terms of Kampé de Fériet series. We demonstrate how approximations may be made to obtain relatively compact analytic representations. An illustrative set of fits using lattice data is also presented, which shows good agreement with existing fits.

Analysis of unmitigated large break loss of coolant accidents using MELCOR code

NASA Astrophysics Data System (ADS)

Pescarini, M.; Mascari, F.; Mostacci, D.; De Rosa, F.; Lombardo, C.; Giannetti, F.

2017-11-01

In the framework of severe accident research activity developed by ENEA, a MELCOR nodalization of a generic Pressurized Water Reactor of 900 MWe has been developed. The aim of this paper is to present the analysis of MELCOR code calculations concerning two independent unmitigated large break loss of coolant accident transients, occurring in the cited type of reactor. In particular, the analysis and comparison between the transients initiated by an unmitigated double-ended cold leg rupture and an unmitigated double-ended hot leg rupture in the loop 1 of the primary cooling system is presented herein. This activity has been performed focusing specifically on the in-vessel phenomenology that characterizes this kind of accidents. The analysis of the thermal-hydraulic transient phenomena and the core degradation phenomena is therefore here presented. The analysis of the calculated data shows the capability of the code to reproduce the phenomena typical of these transients and permits their phenomenological study. A first sequence of main events is here presented and shows that the cold leg break transient results faster than the hot leg break transient because of the position of the break. Further analyses are in progress to quantitatively assess the results of the code nodalization for accident management strategy definition and fission product source term evaluation.

Energy levels of a hydrogenic impurity in a parabolic quantum well with a magnetic field

NASA Astrophysics Data System (ADS)

Zang, J. X.; Rustgi, M. L.

1993-07-01

In this paper, we present a calculation of the energy levels of a hydrogenic impurity (or a hydrogenic atom) at the bottom of a one-dimensional parabolic quantum well with a magnetic field normal to the plane of the well. The finite-basis-set variational method is used to calculate the ground state and the excited states with major quantum number less than or equal to 3. The limit of small radial distance and the limit of great radial distance are considered to choose a set of proper basis functions. The results in the limit that the parabolic parameter α=0 are compared with the data of Rösner et al. [J. Phys. B 17, 29 (1984)]. The comparison shows that the present calculation is quite accurate. It is found that the energy levels increase with increasing parabolic parameter α and increase with increasing normalized magnetic-field strength γ except those levels with magnetic quantum number m<0 at small γ.

Quantum Dynamics Scattering Study of AB+CDE Reactions: A Seven Dimensional Treatment for the H2+C2H Reaction

NASA Technical Reports Server (NTRS)

Wang, Dunyou

2003-01-01

A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.

Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems.

PubMed

Kurbanov, Elbek K; Leverentz, Hannah R; Truhlar, Donald G; Amin, Elizabeth A

2012-01-10

The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and it has recently been extended to obtain bond dissociation energies for metal-ligand bonds in positively charged inorganic coordination complexes. In the present paper, we present four key guidelines that maximize the accuracy and efficiency of EE-MB calculations for metal centers. Then, following these guidelines, we show that the EE-MB method can also perform well for bond dissociation energies in a variety of neutral and negatively charged inorganic coordination systems representing metalloenzyme active sites, including a model of the catalytic site of the zinc-bearing anthrax toxin lethal factor, a popular target for drug development. In particular, we find that the electrostatically embedded three-body (EE-3B) method is able to reproduce conventionally calculated bond-breaking energies in a series of pentacoordinate and hexacoordinate zinc-containing systems with an average absolute error (averaged over 25 cases) of only 0.98 kcal/mol.

Identification of fracture zones and its application in automatic bone fracture reduction.

PubMed

Paulano-Godino, Félix; Jiménez-Delgado, Juan J

2017-04-01

The preoperative planning of bone fractures using information from CT scans increases the probability of obtaining satisfactory results, since specialists are provided with additional information before surgery. The reduction of complex bone fractures requires solving a 3D puzzle in order to place each fragment into its correct position. Computer-assisted solutions may aid in this process by identifying the number of fragments and their location, by calculating the fracture zones or even by computing the correct position of each fragment. The main goal of this paper is the development of an automatic method to calculate contact zones between fragments and thus to ease the computation of bone fracture reduction. In this paper, an automatic method to calculate the contact zone between two bone fragments is presented. In a previous step, bone fragments are segmented and labelled from CT images and a point cloud is generated for each bone fragment. The calculated contact zones enable the automatic reduction of complex fractures. To that end, an automatic method to match bone fragments in complex fractures is also presented. The proposed method has been successfully applied in the calculation of the contact zone of 4 different bones from the ankle area. The calculated fracture zones enabled the reduction of all the tested cases using the presented matching algorithm. The performed tests show that the reduction of these fractures using the proposed methods leaded to a small overlapping between fragments. The presented method makes the application of puzzle-solving strategies easier, since it does not obtain the entire fracture zone but the contact area between each pair of fragments. Therefore, it is not necessary to find correspondences between fracture zones and fragments may be aligned two by two. The developed algorithms have been successfully applied in different fracture cases in the ankle area. The small overlapping error obtained in the performed tests demonstrates the absence of visual overlapping in the figures. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath

2015-06-01

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In32-xSnxO48+x/2; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom of conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.

Quantitative Rainbow Schlieren Deflectometry as a Temperature Diagnostic for Spherical Flames

NASA Technical Reports Server (NTRS)

Feikema, Douglas A.

2004-01-01

Numerical analysis and experimental results are presented to define a method for quantitatively measuring the temperature distribution of a spherical diffusion flame using Rainbow Schlieren Deflectometry in microgravity. First, a numerical analysis is completed to show the method can suitably determine temperature in the presence of spatially varying species composition. Also, a numerical forward-backward inversion calculation is presented to illustrate the types of calculations and deflections to be encountered. Lastly, a normal gravity demonstration of temperature measurement in an axisymmetric laminar, diffusion flame using Rainbow Schlieren deflectometry is presented. The method employed in this paper illustrates the necessary steps for the preliminary design of a Schlieren system. The largest deflections for the normal gravity flame considered in this paper are 7.4 x 10(-4) radians which can be accurately measured with 2 meter focal length collimating and decollimating optics. The experimental uncertainty of deflection is less than 5 x 10(-5) radians.

Hypersonic Flows About a 25 degree Sharp Cone

NASA Technical Reports Server (NTRS)

Moss, James N.

2001-01-01

This paper presents the results of a numerical study that examines the surface heating discrepancies observed between computed and measured values along a sharp cone. With Mach numbers of an order of 10 and the freestream length Reynolds number of an order of 10 000, the present computations have been made with the direct simulation Monte Carlo (DSMC) method by using the G2 code of Bird. The flow conditions are those specified for two experiments conducted in the Veridian 48-inch Hypersonic Shock Tunnel. Axisymmetric simulations are made since the test model was assumed to be at zero incidence. Details of the current calculations are presented, along with comparisons between the experimental data, for surface heating and pressure distributions. Results of the comparisons show major differences in measured and calculated results for heating distributions, with differences in excess of 25 percent for the two cases examined.

Physical properties of molybdenum monoboride: Ab-initio study

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

The Ab initio investigations on structural, electronic, optical and thermal properties of MoB have been reported using full potential linearised-augmented plane wave method within the framework of density functional theory. The exchange and correlation potentials were calculated using the Perdew-Burke-Ernzerhof-Sol generalised gradient approximation. The calculated equilibrium lattice constants and cell volume are in excellent agreement with the experimental results as compared to the available theoretical data. Electronic band structure shows that MoB is metallic in nature. From the partial densities of states of MoB it has been found that major contribution on the Fermi level is due to Mo-4d states. Among the reported optical parameters the large value of reflectivity at low energy shows that MoB can be used as a coating material in IR region. Maximum absorption in extreme UV region shows that it can be used in production of electricity through solar power in space vehicles. Various thermal properties have been calculated in a wide temperature range at high pressures. Change in thermal expansion coefficient with respect to temperature shows that anharmonic effect in MoB is very weak at high temperature. The optical and thermal properties of MoB are presented for the first time in this work.

Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça

2017-03-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

Magnetism by embedding 3d transition metal atoms into germanene

NASA Astrophysics Data System (ADS)

Sharma, Durgesh Kumar; Kumar, Sudhir; Auluck, Sushil

2018-06-01

We have performed a series of first-principles calculations within the framework of density functional theory for germanene including mono vacancy (MV) and double vacancy (DV). Perdew–Burke–Ernzerhof generalized gradient approximation (GGA) in the form of exchange-correlation potential was used. Ten transition metals (TMs) i.e. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, have been embedded at MV and DV site for the purpose to introduce magnetism into germanene. We find TM embedded germanene is stable and the value of magnetic moment can be tune with the TM impurities. Further, carbon (C) or nitrogen (N) in the vicinity of MV has been considered to find its influence on stability and total magnetic moment. Present predictions indicate Mn impurity shows largest magnetic moment among considered ten TMs. The Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional based calculations have been also carried out for Mn system only for shake of comparison standpoint. The GGA/HSE06 calculations show better stability of TM embedded germanene after doping of C or N in vicinity of TM. Our calculations may provide a promising approach to design germanene based spintronic devices.

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

Agosta, C. C.; Jin, J.; Coniglio, W. A.

We present upper critical field data for {kappa}-(BEDT-TTF){sub 2}Cu(NCS){sub 2} with the magnetic field close to parallel and parallel to the conducting layers. We show that we can eliminate the effect of vortex dynamics in these layered materials if the layers are oriented within 0.3-inch of parallel to the applied magnetic field. Eliminating vortex effects leaves one remaining feature in the data that corresponds to the Pauli paramagnetic limit (H{sub p}). We propose a semiempirical method to calculate the H{sub p} in quasi-2D superconductors. This method takes into account the energy gap of each of the quasi-2D superconductors, which ismore » calculated from specific-heat data, and the influence of many-body effects. The calculated Pauli paramagnetic limits are then compared to critical field data for the title compound and other organic conductors. Many of the examined quasi-2D superconductors, including the above organic superconductors and CeCoIn{sub 5}, exhibit upper critical fields that exceed their calculated H{sub p} suggesting unconventional superconductivity. We show that the high-field low-temperature state in {kappa}-(BEDT-TTF){sub 2}Cu(NCS){sub 2} is consistent with the Fulde-Ferrell-Larkin-Ovchinnikov state.« less

Precise calculation of quasienergies of a driven two-level atom based on the Guo-Wu-Van Woerkom solution

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

Wang Yi; Zhang Jingtao; Xu Zhizhan

2010-07-15

The exact algebraic solution recently obtained by Guo, Wu, and Van Woerkom (Phys. Rev. A 73 (2006) 023419) made possible accurate calculations of quasienergies of a driven two-level atom with an arbitrary original energy spacing and laser intensity. Due to the complication of the analytic solutions that involves an infinite number of infinite determinants, many mathematical difficulties must be overcome to obtain precise values of quasienergies. In this paper, with a further developed algebraic method, we show how to solve the computational problem completely and results are presented in a data table. With this table, one can easily obtain allmore » quasienergies of a driven two-level atom with an arbitrary original energy spacing and arbitrary intensity and frequency of the driving laser. The numerical solution technique developed here can be applied to the calculation of Freeman resonances in photoelectron energy spectra. As an example for applications, we show how to use the data table to calculate the peak laser intensity at which a Freeman resonance occurs in the transition between the ground Xe 5p P{sub 3/2} state and the Rydberg state Xe 8p P{sub 3/2}.« less

Task-specific performance effects with different numeric keypad layouts.

PubMed

Armand, Jenny T; Redick, Thomas S; Poulsen, Joan R

2014-07-01

Two commonly used keypad arrangements are the telephone and calculator layouts. The purpose of this study was to determine if entering different types of numeric information was quicker and more accurate with the telephone or the calculator layout on a computer keyboard numeric keypad. Fifty-seven participants saw a 10-digit numeric stimulus to type with a computer number keypad as quickly and as accurately as possible. Stimuli were presented in either a numerical [1,234,567,890] or phone [(123) 456-7890] format. The results indicated that participants' memory of the layout for the arrangement of keys on a telephone was significantly better than the layout of a calculator. In addition, the results showed that participants were more accurate when entering stimuli using the calculator keypad layout. Critically, participants' response times showed an interaction of stimulus format and keypad layout: participants were specifically slowed when entering numeric stimuli using a telephone keypad layout. Responses made using the middle row of keys were faster and more accurate than responses using the top and bottom row of keys. Implications for keypad design and cell phone usage are discussed. Copyright © 2013 Elsevier Ltd and The Ergonomics Society. All rights reserved.

Distinguishing between relaxation pathways by combining dissociative ionization pump probe spectroscopy and ab initio calculations: a case study of cytosine.

PubMed

Kotur, Marija; Weinacht, Thomas C; Zhou, Congyi; Kistler, Kurt A; Matsika, Spiridoula

2011-05-14

We present a general method for tracking molecular relaxation along different pathways from an excited state down to the ground state. We follow the excited state dynamics of cytosine pumped near the S(0)-S(1) resonance using ultrafast laser pulses in the deep ultraviolet and probed with strong field near infrared pulses which ionize and dissociate the molecules. The fragment ions are detected via time of flight mass spectroscopy as a function of pump probe delay and probe pulse intensity. Our measurements reveal that different molecular fragments show different timescales, indicating that there are multiple relaxation pathways down to the ground state. We interpret our measurements with the help of ab initio electronic structure calculations of both the neutral molecule and the molecular cation for different conformations en route to relaxation back down to the ground state. Our measurements and calculations show passage through two seams of conical intersections between ground and excited states and demonstrate the ability of dissociative ionization pump probe measurements in conjunction with ab initio electronic structure calculations to track molecular relaxation through multiple pathways.

The Low-Noise Potential of Distributed Propulsion on a Catamaran Aircraft

NASA Technical Reports Server (NTRS)

Posey, Joe W.; Tinetti, A. F.; Dunn, M. H.

2006-01-01

The noise shielding potential of an inboard-wing catamaran aircraft when coupled with distributed propulsion is examined. Here, only low-frequency jet noise from mid-wing-mounted engines is considered. Because low frequencies are the most difficult to shield, these calculations put a lower bound on the potential shielding benefit. In this proof-of-concept study, simple physical models are used to describe the 3-D scattering of jet noise by conceptualized catamaran aircraft. The Fast Scattering Code is used to predict noise levels on and about the aircraft. Shielding results are presented for several catamaran type geometries and simple noise source configurations representative of distributed propulsion radiation. Computational analyses are presented that demonstrate the shielding benefits of distributed propulsion and of increasing the width of the inboard wing. Also, sample calculations using the FSC are presented that demonstrate additional noise reduction on the aircraft fuselage by the use of acoustic liners on the inboard wing trailing edge. A full conceptual aircraft design would have to be analyzed over a complete mission to more accurately quantify community noise levels and aircraft performance, but the present shielding calculations show that a large acoustic benefit could be achieved by combining distributed propulsion and liner technology with a twin-fuselage planform.

Electron-Impact Cross Sections for Ground State to np Excitations of Sodium and Potassium.

PubMed

Stone, Philip M; Kim, Yong-Ki

2004-01-01

Cross sections for electron impact excitation of atoms are important for modeling of low temperature plasmas and gases. While there are many experimental and theoretical results for excitation to the first excited states, little information is available for excitation to higher states. We present here calculations of excitations from the ground state to the np levels of sodium (n = 3 through 11) and potassium (n = 4 through 12). We also present a calculation for a transition from the excited sodium level 3p to 3d to show the generality of the method. Scaling formulas developed earlier by Kim [Phys. Rev. A 64, 032713 (2001)] for plane-wave Born cross sections are used. These formulas have been shown to be remarkably accurate yet simple to use. We have used a core polarization potential in a Dirac-Fock wave function code to calculate target atom wave functions and a matching form of the dipole transition operator to calculate oscillator strengths and Born cross sections. The scaled Born results here for excitation to the first excited levels are in very good agreement with experimental and other theoretical data, and the results for excitation to the next few levels are in satisfactory agreement with the limited data available. The present results for excitation to the higher levels are believed to be the only data available.

Tight-binding calculation of single-band and generalized Wannier functions of graphene

NASA Astrophysics Data System (ADS)

Ribeiro, Allan Victor; Bruno-Alfonso, Alexys

Recent work has shown that a tight-binding approach associated with Wannier functions (WFs) provides an intuitive physical image of the electronic structure of graphene. Regarding the case of graphene, Marzari et al. displayed the calculated WFs and presented a comparison between the Wannier-interpolated bands and the bands generated by using the density-functional code. Jung and MacDonald provided a tight-binding model for the π-bands of graphene that involves maximally localized Wannier functions (MLWFs). The mixing of the bands yields better localized WFs. In the present work, the MLWFs of graphene are calculated by combining the Quantum-ESPRESSO code and tight-binding approach. The MLWFs of graphene are calculated from the Bloch functions obtained through a tight binding approach that includes interactions and overlapping obtained by partially fitting the DFT bands. The phase of the Bloch functions of each band is appropriately chosen to produce MLWFs. The same thing applies to the coefficients of their linear combination in the generalized case. The method allows for an intuitive understanding of the maximally localized WFs of graphene and shows excellent agreement with the literature. Moreover, it provides accurate results at reduced computational cost.

Risk and Returns to Education. NBER Working Paper No. 18300

ERIC Educational Resources Information Center

Brown, Jeffrey; Fang, Chichun; Gomes, Francisco

2012-01-01

We analyze the returns to education in a life-cycle framework that incorporates risk preferences, earnings volatility (including unemployment), and a progressive income tax and social insurance system. We show that such a framework significantly reduces the measured gains from education relative to simple present-value calculations, although the…

The influence of acid diffusion on the performance of lead-acid cells

NASA Astrophysics Data System (ADS)

Kappus, W.; Bohmann, J.

1983-11-01

A model for the discharge performance of the lead-acid cell is proposed. Diffusion of acid into the porous electrodes, which is connected with diffusio Curves of diffusional polarizations as a function of the discharge time are presented. Calculated discharge capacities show the influence of various pa

The Relocation of Particulate Contamination During Space Flight

NASA Technical Reports Server (NTRS)

Barengoltz, J.; Edgars, D.

1975-01-01

A computer simulation program to model the redistribution of particulate contaminants on a spacecraft after launch is developed. The component models for particulate adhesion, meteoroid impact, and electrostatic forces are described and intermediate results are presented. The results of a sample calculation show that the recontamination process is important.

Measurement of the tower wake of the Swedish prototype Wind Energy Conversion System (WECS) Maglarp (Sweden) and calculations of its effect on noise and blade loading

NASA Astrophysics Data System (ADS)

Barman, K.; Dahlberg, J. A.; Meijer, S.

Hot-wire measurements of the velocity deficit in the wake behind the tower of a wind turbine are presented. The measurements were performed at one height and at three distances from the tower center when the turbine was not running. The low frequency noise caused by the passage of a turbine blade through the wake of the tower is calculated using wake data from the measurements. A comparision with noise emission measurements is included. The variation in blade loading and turbine power output caused by the wake are also calculated. Results show that wake deficits can be of the same order of magnitude as the freestream velocity.

One-step model of photoemission from single-crystal surfaces

DOE PAGES

Karkare, Siddharth; Wan, Weishi; Feng, Jun; ...

2017-02-28

In our paper, we present a three-dimensional one-step photoemission model that can be used to calculate the quantum efficiency and momentum distributions of electrons photoemitted from ordered single-crystal surfaces close to the photoemission threshold. Using Ag(111) as an example, we also show that the model can not only calculate the quantum efficiency from the surface state accurately without using any ad hoc parameters, but also provides a theoretical quantitative explanation of the vectorial photoelectric effect. This model in conjunction with other band structure and wave function calculation techniques can be effectively used to screen single-crystal photoemitters for use as electronmore » sources for particle accelerator and ultrafast electron diffraction applications.« less

Calculation of residual principal stresses in CVD boron on carbon filaments

NASA Technical Reports Server (NTRS)

Behrendt, D. R.

1980-01-01

A three-dimensional finite element model of the chemical vapor deposition of boron on a carbon substrate (B/C) is developed. The model includes an expansion of the boron after deposition due to atomic rearrangement and includes creep of the boron and carbon. Curves are presented showing the variation of the principal residual stresses and the filament elongation with the parameters defining deposition strain and creep. The calculated results are compared with experimental axial residual stress and elongation measurements made on B/C filaments. For good agreement between calculated and experimental results, the deposited boron must continue to expand after deposition, and the build up of residual stresses must be limited by significant boron and carbon creep rates.

An aerodynamic analysis of the autogiro rotor with a comparison between calculated and experimental results

NASA Technical Reports Server (NTRS)

Wheatley, John B

1935-01-01

This report presents an extension of the autogiro theory of Glauert and Lock in which the influence of a pitch varying with the blade radius is evaluated and methods of approximating the effect of blade tip losses and the influence of reversed velocities on the retreating blades are developed. A comparison of calculated and experimental results showed that most of the rotor characteristics could be calculated with reasonable accuracy, and that the type of induced flow assumed has a secondary effect upon the net rotor forces, although the flapping motion is influenced appreciably. An approximate evaluation of the effect of parasite drag on the rotor blades established the importance of including this factor in the analysis.

Using experimental data to test an n -body dynamical model coupled with an energy-based clusterization algorithm at low incident energies

NASA Astrophysics Data System (ADS)

Kumar, Rohit; Puri, Rajeev K.

2018-03-01

Employing the quantum molecular dynamics (QMD) approach for nucleus-nucleus collisions, we test the predictive power of the energy-based clusterization algorithm, i.e., the simulating annealing clusterization algorithm (SACA), to describe the experimental data of charge distribution and various event-by-event correlations among fragments. The calculations are constrained into the Fermi-energy domain and/or mildly excited nuclear matter. Our detailed study spans over different system masses, and system-mass asymmetries of colliding partners show the importance of the energy-based clusterization algorithm for understanding multifragmentation. The present calculations are also compared with the other available calculations, which use one-body models, statistical models, and/or hybrid models.

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

The specific features of pollution spread in the northwest Pacific Ocean

NASA Astrophysics Data System (ADS)

Dianskii, N. A.; Gusev, A. V.; Fomin, V. V.

2012-04-01

We present two calculations of pollutant dispersal in the Pacific Ocean: (1) during possible ship-wrecks in the process of spent nuclear fuel transportation from Petropavlovsk-Kamchatsky and (2) pollutant spread from the Japanese coast after the Fukushima-1 nuclear disaster on March 11, 2011. The circulation was calculated using a σ model of ocean hydrothermodynamics developed at the Institute of Numerical Mathematics (INM), Russian Academy of Sciences (RAS); it is adapted to cover the Pacific Ocean basin from the equator to the Bering Strait with a high (1/8)° spatial resolution and it is capable of reproducing the mesoscale ocean variations. The pollutant dispersal in the case of possible shipwrecks was estimated for currents characteristic for a statistically average year with atmospheric forcing in accordance with the so-called normal CORE year data. The pollution spread from the Fukushima-1 nuclear power plant (NPP) was estimated by calculating the circulation with the real atmospheric forcing in accordance with the NCEP analysis data obtained from the Hydrometeorological Centre of Russia. It is noteworthy that a simplified assimilation of the observed sea surface temperature (SST) was performed. In both cases the currents were calculated simultaneously with the transport calculation of the pollutant as a passive admixture, which corresponds to a real-time calculation of pollutant transport. A map analysis of pollution dispersal shows that the horizontal transport is substantially more intense in the upper ocean layers than in deep ones. Therefore, like in the North branch of Kuroshio, pollutants can be delivered to the deep layers not through deep-water horizontal transport, but rather as a result of vertical downwelling from the already contaminated upper layers. However, the complex three-dimensional structure of the horizontal and vertical transport may lead to reverse situations. A calculation of pollution transport from the Fukushima-1 NPP showed that radioactive pollution would propagate eastward and not present the danger for Russian territory. Moreover, even for an exaggerated scenario of pollution emission, the background pollution level will be exceeded only in a narrow region within 50 km of the Japanese coast.

Production of vibrationally excited N 2 by electron impact

NASA Astrophysics Data System (ADS)

Campbell, L.; Brunger, M. J.; Cartwright, D. C.; Teubner, P. J. O.

2004-08-01

Energy transfer from electrons to neutral gases and ions is one of the dominant electron cooling processes in the ionosphere, and the role of vibrationally excited N 2 in this is particularly significant. We report here the results from a new calculation of electron energy transfer rates ( Q) for vibrational excitation of N 2, as a function of the electron temperature Te. The present study was motivated by the development of a new cross-section compilation for vibrational excitation processes in N 2 which supercedes those used in the earlier calculations of the electron energy transfer rates. We show that the energy dependence and magnitude of these cross sections, particularly in the region of the well-known 2Π g resonance in N 2, significantly affect the calculated values of Q. A detailed comparison between the current and previous calculated electron energy transfer rates is made and coefficients are provided so that these rates for transitions from level 0 to levels 1-10 can be calculated for electron temperatures less than 6000 K.

Calculated quantum yield of photosynthesis of phytoplankton in the Marine Light-Mixed Layers (59 deg N, 21 deg W)

NASA Technical Reports Server (NTRS)

Carder, K. L.; Lee, Z. P.; Marra, John; Steward, R. G.; Perry, M. J.

1995-01-01

The quantum yield of photosynthesis (mol C/mol photons) was calculated at six depths for the waters of the Marine Light-Mixed Layer (MLML) cruise of May 1991. As there were photosynthetically available radiation (PAR) but no spectral irradiance measurements for the primary production incubations, three ways are presented here for the calculation of the absorbed photons (AP) by phytoplankton for the purpose of calculating phi. The first is based on a simple, nonspectral model; the second is based on a nonlinear regression using measured PAR values with depth; and the third is derived through remote sensing measurements. We show that the results of phi calculated using the nonlinear regreesion method and those using remote sensing are in good agreement with each other, and are consistent with the reported values of other studies. In deep waters, however, the simple nonspectral model may cause quantum yield values much higher than theoretically possible.

Neutrino Processes in Neutron Stars

NASA Astrophysics Data System (ADS)

Kolomeitsev, E. E.; Voskresensky, D. N.

2010-10-01

The aim of these lectures is to introduce basic processes responsible for cooling of neutron stars and to show how to calculate the neutrino production rate in dense strongly interacting nuclear medium. The formalism is presented that treats on equal footing one-nucleon and multiple-nucleon processes and reactions with virtual bosonic modes and condensates. We demonstrate that neutrino emission from dense hadronic component in neutron stars is subject of strong modifications due to collective effects in the nuclear matter. With the most important in-medium processes incorporated in the cooling code an overall agreement with available soft X ray data can be easily achieved. With these findings the so-called “standard” and “non-standard” cooling scenarios are replaced by one general “nuclear medium cooling scenario” which relates slow and rapid neutron star coolings to the star masses (interior densities). The lectures are split in four parts. Part I: After short introduction to the neutron star cooling problem we show how to calculate neutrino reaction rates of the most efficient one-nucleon and two-nucleon processes. No medium effects are taken into account in this instance. The effects of a possible nucleon pairing are discussed. We demonstrate that the data on neutron star cooling cannot be described without inclusion of medium effects. It motivates an assumption that masses of the neutron stars are different and that neutrino reaction rates should be strongly density dependent. Part II: We introduce the Green’s function diagram technique for systems in and out of equilibrium and the optical theorem formalism. The latter allows to perform calculations of production rates with full Green’s functions including all off-mass-shell effects. We demonstrate how this formalism works within the quasiparticle approximation. Part III: The basic concepts of the nuclear Fermi liquid approach are introduced. We show how strong interaction effects can be included within the Green’s function formalism. Softening of the pion mode with an baryon density increase is explicitly incorporated. We show examples of inconsistencies in calculations without inclusion of medium effects. Then we demonstrate calculations of different reaction rates in non-superfluid nuclear matter with taking into account medium effects. Many new reaction channels are open up in the medium and should be analyzed. Part IV: We discuss the neutrino production reactions in superfluid nuclear systems. The reaction rates of processes associated with the pair breaking and formation are calculated. Special attention is focused on the gauge invariance and the exact fulfillment of the Ward identities for the vector current. Finally we present comparison of calculations of neutron star cooling performed within nuclear medium cooling scenario with the available data.

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

Quantum Monte Carlo with very large multideterminant wavefunctions.

PubMed

Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel; Caffarel, Michel

2016-07-01

An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix. An improved implementation based on the reduction of the number of column substitutions and on a very efficient implementation of the calculation of the scalar products involved is presented. It is emphasized that multideterminant expansions contain in general a large number of identical spin-specific determinants: for typical configuration interaction-type wavefunctions the number of unique spin-specific determinants Ndetσ ( σ=↑,↓) with a non-negligible weight in the expansion is of order O(Ndet). We show that a careful implementation of the calculation of the Ndet -dependent contributions can make this step negligible enough so that in practice the algorithm scales as the total number of unique spin-specific determinants,  Ndet↑+Ndet↓, over a wide range of total number of determinants (here, Ndet up to about one million), thus greatly reducing the total computational cost. Finally, a new truncation scheme for the multideterminant expansion is proposed so that larger expansions can be considered without increasing the computational time. The algorithm is illustrated with all-electron fixed-node diffusion Monte Carlo calculations of the total energy of the chlorine atom. Calculations using a trial wavefunction including about 750,000 determinants with a computational increase of ∼400 compared to a single-determinant calculation are shown to be feasible. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Activation calculation for the dismantling and decommissioning of a light water reactor using MCNP™ with ADVANTG and ORIGEN-S

NASA Astrophysics Data System (ADS)

Schlömer, Luc; Phlippen, Peter-W.; Lukas, Bernard

2017-09-01

The decommissioning of a light water reactor (LWR), which is licensed under § 7 of the German Atomic Energy Act, following the post-operational phase requires a comprehensive licensing procedure including in particular radiation protection aspects and possible impacts to the environment. Decommissioning includes essential changes in requirements for the systems and components and will mainly lead to the direct dismantling. In this context, neutron induced activation calculations for the structural components have to be carried out to predict activities in structures and to estimate future costs for conditioning and packaging. To avoid an overestimation of the radioactive inventory and to calculate the expenses for decommissioning as accurate as possible, modern state-of-the-art Monte-Carlo-Techniques (MCNP™) are applied and coupled with present-day activation and decay codes (ORIGEN-S). In this context ADVANTG is used as weight window generator for MCNP™ i. e. as variance reduction tool to speed up the calculation in deep penetration problems. In this paper the calculation procedure is described and the obtained results are presented with a validation along with measured activities and photon dose rates measured in the post-operational phase. The validation shows that the applied calculation procedure is suitable for the determination of the radioactive inventory of a nuclear power plant. Even the measured gamma dose rates in the post-operational phase at different positions in the reactor building agree within a factor of 2 to 3 with the calculation results. The obtained results are accurate and suitable to support effectively the decommissioning planning process.

Development and testing of a European Union-wide farm-level carbon calculator.

PubMed

Tuomisto, Hanna L; De Camillis, Camillo; Leip, Adrian; Nisini, Luigi; Pelletier, Nathan; Haastrup, Palle

2015-07-01

Direct greenhouse gas (GHG) emissions from agriculture accounted for approximately 10% of total European Union (EU) emissions in 2010. To reduce farming-related GHG emissions, appropriate policy measures and supporting tools for promoting low-C farming practices may be efficacious. This article presents the methodology and testing results of a new EU-wide, farm-level C footprint calculator. The Carbon Calculator quantifies GHG emissions based on international standards and technical specifications on Life Cycle Assessment (LCA) and C footprinting. The tool delivers its results both at the farm level and as allocated to up to 5 main products of the farm. In addition to the quantification of GHG emissions, the calculator proposes mitigation options and sequestration actions that may be suitable for individual farms. The results obtained during a survey made on 54 farms from 8 EU Member States are presented. These farms were selected in view of representing the diversity of farm types across different environmental zones in the EU. The results of the C footprint of products in the data set show wide range of variation between minimum and maximum values. The results of the mitigation actions showed that the tool can help identify practices that can lead to substantial emission reductions. To avoid burden-shifting from climate change to other environmental issues, the future improvements of the tool should include incorporation of other environmental impact categories in place of solely focusing on GHG emissions. © 2015 The Authors. Integrated Environmental Assessment and Management Published by Wiley Periodicals, Inc. on behalf of SETAC.

MELTS_Excel: A Microsoft Excel-based MELTS interface for research and teaching of magma properties and evolution

NASA Astrophysics Data System (ADS)

Gualda, Guilherme A. R.; Ghiorso, Mark S.

2015-01-01

thermodynamic modeling software MELTS is a powerful tool for investigating crystallization and melting in natural magmatic systems. Rhyolite-MELTS is a recalibration of MELTS that better captures the evolution of silicic magmas in the upper crust. The current interface of rhyolite-MELTS, while flexible, can be somewhat cumbersome for the novice. We present a new interface that uses web services consumed by a VBA backend in Microsoft Excel©. The interface is contained within a macro-enabled workbook, where the user can insert the model input information and initiate computations that are executed on a central server at OFM Research. Results of simple calculations are shown immediately within the interface itself. It is also possible to combine a sequence of calculations into an evolutionary path; the user can input starting and ending temperatures and pressures, temperature and pressure steps, and the prevailing oxidation conditions. The program shows partial updates at every step of the computations; at the conclusion of the calculations, a series of data sheets and diagrams are created in a separate workbook, which can be saved independently of the interface. Additionally, the user can specify a grid of temperatures and pressures and calculate a phase diagram showing the conditions at which different phases are present. The interface can be used to apply the rhyolite-MELTS geobarometer. We demonstrate applications of the interface using an example early-erupted Bishop Tuff composition. The interface is simple to use and flexible, but it requires an internet connection. The interface is distributed for free from http://melts.ofm-research.org.

LIBS analysis of hydroxyapatite extracted from bovine bone for Ca/P ratio measurements

NASA Astrophysics Data System (ADS)

Tariq, Usman; Haider, Zuhaib; Hussain, Rafaqat; Tufail, Kashif; Ali, Jalil

2017-03-01

Hydroxyapatite has been extensively used as a potential biocompatible ceramic in many orhtopedic applications. Hydroxyapatite is one of the members of calcium phosphate family and been used extensively as a bone substitute. The mechanical properties of hydroxyapatite itself, ceramics and bone cements prepared from hydroxyapatite vary greatly with slight variation in its Ca/P ratio. At present EDX, XRD, XRF and ICP-OES are being used for the determination of Ca/P ratio in hydroxyapatite. These techniques require special sample preparation, may also use toxic chemicals and usually are not very fast in giving the measurements. We report LIBS as a rapid alternative technique for calculation of Ca/P ratio in hydroxyapatite extracted from bovine bone (BHA). Ca/P ratio in laboratory prepared HA is calculated using LIBS and the results are validated against EDX results Ca/P ratio of the hydroxyapatite was calculated as 1.54±0.19 using LIBS while 1.63±0.03 using EDX. Ca/P ratio calculated by LIBS and EDX and showed comparable results with a difference of 5.5%. Moreover, plasma temperature and the ratio of the calcium (ion) line to calcium (atomic) line did not show significant variation in plasma conditions during measurements. The present study has demonstrated that LIBS can also be used for the determination of Ca/P ratio of hydroxyapatite and other calcium phosphates. At the request of all authors of the paper, and with the agreement of the Proceedings Editor, an updated version of this article was published on 24 May 2017.

A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde

NASA Astrophysics Data System (ADS)

Prasad, M. V. S.; Udaya Sri, N.; Veeraiah, V.

2015-09-01

In the present study, the FT-IR and FT-Raman spectra of 2-chloro-3-quinolinecarboxaldehyde (2Cl3QC) have been recorded in the region 4000-400 and 3500-50 cm-1, respectively. The fundamental modes of vibrational frequencies of 2Cl3QC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. Thermodynamic properties like entropy, heat capacity, zero point energy, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results show that charge in electron density (ED) in the π∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. UV-visible spectrum of the title molecule has also been calculated using TD-DFT/CAM-B3LYP/6-31G(d,p) method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data.

A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde.

PubMed

Prasad, M V S; Udaya Sri, N; Veeraiah, V

2015-09-05

In the present study, the FT-IR and FT-Raman spectra of 2-chloro-3-quinolinecarboxaldehyde (2Cl3QC) have been recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The fundamental modes of vibrational frequencies of 2Cl3QC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. Thermodynamic properties like entropy, heat capacity, zero point energy, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results show that charge in electron density (ED) in the π(∗) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. UV-visible spectrum of the title molecule has also been calculated using TD-DFT/CAM-B3LYP/6-31G(d,p) method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220

NASA Astrophysics Data System (ADS)

Rezaeian, P.; Ataenia, V.; Shafiei, S.

2017-12-01

In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

Bayesian data analysis tools for atomic physics

NASA Astrophysics Data System (ADS)

Trassinelli, Martino

2017-10-01

We present an introduction to some concepts of Bayesian data analysis in the context of atomic physics. Starting from basic rules of probability, we present the Bayes' theorem and its applications. In particular we discuss about how to calculate simple and joint probability distributions and the Bayesian evidence, a model dependent quantity that allows to assign probabilities to different hypotheses from the analysis of a same data set. To give some practical examples, these methods are applied to two concrete cases. In the first example, the presence or not of a satellite line in an atomic spectrum is investigated. In the second example, we determine the most probable model among a set of possible profiles from the analysis of a statistically poor spectrum. We show also how to calculate the probability distribution of the main spectral component without having to determine uniquely the spectrum modeling. For these two studies, we implement the program Nested_fit to calculate the different probability distributions and other related quantities. Nested_fit is a Fortran90/Python code developed during the last years for analysis of atomic spectra. As indicated by the name, it is based on the nested algorithm, which is presented in details together with the program itself.

Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment

NASA Astrophysics Data System (ADS)

Zhou, Jianqiang Sky; Gatti, Matteo; Kas, J. J.; Rehr, J. J.; Reining, Lucia

2018-01-01

We present ab initio calculations of the photoemission spectra of bulk sodium using different flavors of the cumulant expansion approximation for the Green's function. In particular, we study the dispersion and intensity of the plasmon satellites. We show that the satellite spectrum is much more sensitive to many details than the quasiparticle spectrum, which suggests that the experimental investigation of satellites could yield additional information beyond the usual studies of the band structure. In particular, a comparison to the homogeneous electron gas shows that the satellites are influenced by the crystal environment, although the crystal potential in sodium is weak. Moreover, the temperature dependence of the lattice constant is reflected in the position of the satellites. Details of the screening also play an important role; in particular, the contribution of transitions from 2 s and 2 p semicore levels influences the satellites, but not the quasiparticle. Moreover, inclusion of contributions to the screening beyond the random-phase approximation has an effect on the satellites. Finally, we elucidate the importance of the coupling of electrons and holes by comparing the results of the time-ordered and the retarded cumulant expansion approximations. Again, we find small but noticeable differences. Since all the small effects add up, our most advanced calculation yields a satellite position which is improved with respect to previous calculations by almost 1 eV. This stresses the fact that the calculation of satellites is much more delicate than the calculation of a quasiparticle band structure.

Molecular structures of carotenoids as predicted by MNDO-AM1 molecular orbital calculations

NASA Astrophysics Data System (ADS)

Hashimoto, Hideki; Yoda, Takeshi; Kobayashi, Takayoshi; Young, Andrew J.

2002-02-01

Semi-empirical molecular orbital calculations using AM1 Hamiltonian (MNDO-AM1 method) were performed for a number of biologically important carotenoid molecules, namely all- trans-β-carotene, all- trans-zeaxanthin, and all- trans-violaxanthin (found in higher plants and algae) together with all- trans-canthaxanthin, all- trans-astaxanthin, and all- trans-tunaxanthin in order to predict their stable structures. The molecular structures of all- trans-β-carotene, all- trans-canthaxanthin, and all- trans-astaxanthin predicted based on molecular orbital calculations were compared with those determined by X-ray crystallography. Predicted bond lengths, bond angles, and dihedral angles showed an excellent agreement with those determined experimentally, a fact that validated the present theoretical calculations. Comparison of the bond lengths, bond angles and dihedral angles of the most stable conformer among all the carotenoid molecules showed that the displacements are localized around the substituent groups and hence around the cyclohexene rings. The most stable conformers of all- trans-zeaxanthin and all- trans-violaxanthin gave rise to a torsion angle around the C6-C7 bond to be ±48.7 and -84.8°, respectively. This difference is a key factor in relation to the biological function of these two carotenoids in plants and algae (the xanthophyll cycle). Further analyses by calculating the atomic charges and using enpartment calculations (division of bond energies between component atoms) were performed to ascribe the cause of the different observed torsion angles.

Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins

NASA Astrophysics Data System (ADS)

Glüge, Juliane; Bogdal, Christian; Scheringer, Martin; Buser, Andreas M.; Hungerbühler, Konrad

2013-06-01

Short- and medium-chain chlorinated paraffins are potential PBT chemicals (persistent, bioaccumulative, toxic) and short-chain chlorinated paraffins are under review for inclusion in the UNEP Stockholm Convention on Persistent Organic Pollutants. Despite their high production volume of more than one million metric tonnes per year, only few data on their physicochemical properties are available. We calculated subcooled-liquid vapor pressure, subcooled-liquid solubility in water and octanol, Henry's law constant for water and octanol, as well as the octanol-water partition coefficient with the property calculation methods COSMOtherm, SPARC, and EPI Suite™, and compared the results to experimental data from the literature. For all properties, good or very good agreement between calculated and measured data was obtained for COSMOtherm; results from SPARC were in good agreement with the measured data except for subcooled-liquid water solubility, whereas EPI Suite™ showed the largest discrepancies for all properties. After critical evaluation of the three property calculation methods, a final set of recommended property data for short- and medium-chain chlorinated paraffins was derived. The calculated property data show interesting relationships with chlorine content and carbon chain length. Increasing chlorine content does not cause pronounced changes in water solubility and octanol-water partition coefficient (KOW) as long as it is below 55%. Increasing carbon chain length leads to strong increases in KOW and corresponding decreases in subcooled-liquid water solubility. The present data set can be used in further studies to assess the environmental fate and human exposure of this relevant compound class.

Impact of nuclear data uncertainty on safety calculations for spent nuclear fuel geological disposal

NASA Astrophysics Data System (ADS)

Herrero, J. J.; Rochman, D.; Leray, O.; Vasiliev, A.; Pecchia, M.; Ferroukhi, H.; Caruso, S.

2017-09-01

In the design of a spent nuclear fuel disposal system, one necessary condition is to show that the configuration remains subcritical at time of emplacement but also during long periods covering up to 1,000,000 years. In the context of criticality safety applying burn-up credit, k-eff eigenvalue calculations are affected by nuclear data uncertainty mainly in the burnup calculations simulating reactor operation and in the criticality calculation for the disposal canister loaded with the spent fuel assemblies. The impact of nuclear data uncertainty should be included in the k-eff value estimation to enforce safety. Estimations of the uncertainty in the discharge compositions from the CASMO5 burn-up calculation phase are employed in the final MCNP6 criticality computations for the intact canister configuration; in between, SERPENT2 is employed to get the spent fuel composition along the decay periods. In this paper, nuclear data uncertainty was propagated by Monte Carlo sampling in the burn-up, decay and criticality calculation phases and representative values for fuel operated in a Swiss PWR plant will be presented as an estimation of its impact.

Interacting hadron resonance gas model in the K -matrix formalism

NASA Astrophysics Data System (ADS)

Dash, Ashutosh; Samanta, Subhasis; Mohanty, Bedangadas

2018-05-01

An extension of hadron resonance gas (HRG) model is constructed to include interactions using relativistic virial expansion of partition function. The noninteracting part of the expansion contains all the stable baryons and mesons and the interacting part contains all the higher mass resonances which decay into two stable hadrons. The virial coefficients are related to the phase shifts which are calculated using K -matrix formalism in the present work. We have calculated various thermodynamics quantities like pressure, energy density, and entropy density of the system. A comparison of thermodynamic quantities with noninteracting HRG model, calculated using the same number of hadrons, shows that the results of the above formalism are larger. A good agreement between equation of state calculated in K -matrix formalism and lattice QCD simulations is observed. Specifically, the lattice QCD calculated interaction measure is well described in our formalism. We have also calculated second-order fluctuations and correlations of conserved charges in K -matrix formalism. We observe a good agreement of second-order fluctuations and baryon-strangeness correlation with lattice data below the crossover temperature.

First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.

LoFEx - A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory.

PubMed

Baudin, Pablo; Kristensen, Kasper

2016-06-14

We present a local framework for the calculation of coupled cluster excitation energies of large molecules (LoFEx). The method utilizes time-dependent Hartree-Fock information about the transitions of interest through the concept of natural transition orbitals (NTOs). The NTOs are used in combination with localized occupied and virtual Hartree-Fock orbitals to generate a reduced excitation orbital space (XOS) specific to each transition where a standard coupled cluster calculation is carried out. Each XOS is optimized to ensure that the excitation energies are determined to a predefined precision. We apply LoFEx in combination with the RI-CC2 model to calculate the lowest excitation energies of a set of medium-sized organic molecules. The results demonstrate the black-box nature of the LoFEx approach and show that significant computational savings can be gained without affecting the accuracy of CC2 excitation energies.

Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism

NASA Astrophysics Data System (ADS)

Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian

2017-10-01

We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

Using time-dependent density functional theory in real time for calculating electronic transport

NASA Astrophysics Data System (ADS)

Schaffhauser, Philipp; Kümmel, Stephan

2016-01-01

We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.

A new parallel algorithm of MP2 energy calculations.

PubMed

Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

2006-03-01

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

The Effect of Bi Contamination on the Solidification Behavior of Sn-Pb Solders

NASA Astrophysics Data System (ADS)

Moon, Kil-Won; Kattner, Ursula R.; Handwerker, Carol A.

2007-06-01

This paper presents experimental results and theoretical calculations that evaluate the effects of Bi contamination on the solidification behavior of Sn-Pb alloys. The pasty (mushy) range, the type of solidification path, and the microstructure of the solidified alloys are described. The experimental results are obtained from thermal analysis and metallography, and the solidification calculations are performed using the lever rule and Scheil assumptions. The experimental results show that the solidification behavior of the contaminated solder at cooling rates of 5°C/min and 23°C/min is closer to the predictions of the lever rule calculations than those of the Scheil calculations. Although the freezing range of Bi-contaminated Sn-Pb solders is increased, formation of a ternary eutectic reaction at 95°C is not observed for contamination levels below the Bi mass fraction of 6%.

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

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

Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de

2016-02-07

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer),more » we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.« less

RIO: a new computational framework for accurate initial data of binary black holes

NASA Astrophysics Data System (ADS)

Barreto, W.; Clemente, P. C. M.; de Oliveira, H. P.; Rodriguez-Mueller, B.

2018-06-01

We present a computational framework ( Rio) in the ADM 3+1 approach for numerical relativity. This work enables us to carry out high resolution calculations for initial data of two arbitrary black holes. We use the transverse conformal treatment, the Bowen-York and the puncture methods. For the numerical solution of the Hamiltonian constraint we use the domain decomposition and the spectral decomposition of Galerkin-Collocation. The nonlinear numerical code solves the set of equations for the spectral modes using the standard Newton-Raphson method, LU decomposition and Gaussian quadratures. We show the convergence of the Rio code. This code allows for easy deployment of large calculations. We show how the spin of one of the black holes is manifest in the conformal factor.

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

Volokitin, Oleg, E-mail: volokitin-oleg@mail.ru; Volokitin, Gennady, E-mail: vgg-tomsk@mail.ru; Skripnikova, Nelli, E-mail: nks2003@mai.ru

Among silica-based materials vitreous silica has a special place. The paper presents the melting process of a quartz particle under conditions of low-temperature plasma. A mathematical model is designed for stages of melting in the experimental plasma-chemical reactor. As calculation data show, quartz particles having the radius of 0.21≤ r{sub p} ≤0.64 mm completely melt at W = 0.65 l/s particle feed rate depending on the Nusselt number, while 0.14≤ r{sub p} ≤0.44 mm particles melt at W = 1.4 l/s. Calculation data showed that 2 mm and 0.4 mm quartz particles completely melted during and 0.1 s respectively. Thus,more » phase transformations occurred in silicon dioxide play the important part in its heating up to the melting temperature.« less

A research of the propagation of LoRa signals at 433 and 868 MHz in difficult urban conditions

NASA Astrophysics Data System (ADS)

Eremin, V.; Borisov, A.

2018-05-01

The article examines the issue of investigating the propagation of LoRa signals at 433 MHz and 868 MHz in difficult urban conditions. A theoretical calculation was made, which showed that the signal propagation distance is about 1.8 km for the module with a frequency of 433 MHz and about 915 m for the 868 MHz frequency. Experimental studies show that the transmission distance of the 868 MHz module is approximately 660 m, module 433 MHz – 730 m. The discrepancy is due to the influence of interference, which is always present in the modern city, as well as with complex and diverse buildings, which is not taken into account in the parameter SOM when calculating the transmission range.

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.

Evidence of Soft Dipole Resonance in Li 11 with Isoscalar Character

NASA Astrophysics Data System (ADS)

Kanungo, R.; Sanetullaev, A.; Tanaka, J.; Ishimoto, S.; Hagen, G.; Myo, T.; Suzuki, T.; Andreoiu, C.; Bender, P.; Chen, A. A.; Davids, B.; Fallis, J.; Fortin, J. P.; Galinski, N.; Gallant, A. T.; Garrett, P. E.; Hackman, G.; Hadinia, B.; Jansen, G.; Keefe, M.; Krücken, R.; Lighthall, J.; McNeice, E.; Miller, D.; Otsuka, T.; Purcell, J.; Randhawa, J. S.; Roger, T.; Rojas, A.; Savajols, H.; Shotter, A.; Tanihata, I.; Thompson, I. J.; Unsworth, C.; Voss, P.; Wang, Z.

2015-05-01

The first conclusive evidence of a dipole resonance in Li 11 having isoscalar character observed from inelastic scattering with a novel solid deuteron target is reported. The experiment was performed at the newly commissioned IRIS facility at TRIUMF. The results show a resonance peak at an excitation energy of 1.03 ±0.03 MeV with a width of 0.51 ±0.11 MeV (FWHM). The angular distribution is consistent with a dipole excitation in the distorted-wave Born approximation framework. The observed resonance energy together with shell model calculations show the first signature that the monopole tensor interaction is important in Li 11 . The first ab initio calculations in the coupled cluster framework are also presented.

Superconductivity in 2D and nearly 2D: A Conserving Description

NASA Astrophysics Data System (ADS)

Deisz, John; Hess, Daryl; Serene, Joe

1998-03-01

In a previous work,(J.J. Deisz, D.W. Hess, and J.W. Serene, Phys. Rev. Lett., to appear.) we used a 2D Hubbard model with an attractive interaction to explicitly show that a superconducting state in the fluctuation exchange approximation (FEA) could be detected from self-consistent calculations of the internal energy and free energy as a function of a threaded flux. The FEA is a conserving approximation beyond mean field theory that includes the exchange of Cooper pair, density, and spin fluctuations. Here, we present extensions of our previous calculations and show a phase diagram as a function of interaction strength and density. We discuss the nature of the FEA phase transition in 2D and focus on how it changes with increasing coupling between planes.

3-D RPIC Simulations of Relativistic Jets: Particle Acceleration, Magnetic Field Generation, and Emission

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Mizuno, Y.; Hardee, P.; Hededal, C. B.; Fishman, G. J.

2006-01-01

Recent PIC simulations using injected relativistic electron-ion (electro-positron) jets into ambient plasmas show that acceleration occurs in relativistic shocks. The Weibel instability created in shocks is responsible for particle acceleration, and generation and amplification of highly inhomogeneous, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection in relativistic jets. The "jitter" radiation from deflected electrons has different properties than the synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understand the complex time evolution and spectral structure in relativistic jets and gamma-ray bursts. We will present recent PIC simulations which show particle acceleration and magnetic field generation. We will also calculate associated self-consistent emission from relativistic shocks.

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.

Global Mapping of Provisioning Ecosystem Services

NASA Astrophysics Data System (ADS)

Bingham, Lisa; Straatsma, Menno; Karssenberg, Derek

2016-04-01

Attributing monetary value to ecosystem services for decision-making has become more relevant as a basis for decision-making. There are a number of problematic aspects of the calculations, including consistency of economy represented (e.g., purchasing price, production price) and determining which ecosystem subservices to include in a valuation. While several authors have proposed methods for calculating ecosystem services and calculations are presented for global and regional studies, the calculations are mostly broken down into biomes and regions without showing spatially explicit results. The key to decision-making for governments is to be able to make spatial-based decisions because a large spatial variation may exist within a biome or region. Our objective was to compute the spatial distribution of global ecosystem services based on 89 subservices. Initially, only the provisioning ecosystem service category is presented. The provisioning ecosystem service category was calculated using 6 ecosystem services (food, water, raw materials, genetic resources, medical resources, and ornaments) divided into 41 subservices. Global data sets were obtained from a variety of governmental and research agencies for the year 2005 because this is the most data complete and recent year available. All data originated either in tabular or grid formats and were disaggregated to 10 km cell length grids. A lookup table with production values by subservice by country were disaggregated over the economic zone (either marine, land, or combination) based on the spatial existence of the subservice (e.g. forest cover, crop land, non-arable land). Values express the production price in international dollars per hectare. The ecosystem services and the ecosystem service category(ies) maps may be used to show spatial variation of a service within and between countries as well as to specifically show the values within specific regions (e.g. countries, continents), biomes (e.g. coastal, forest), or hazardous regions (e.g. landslides, flood plains, war zones). A preliminary example of the provisioning ecosystem service category illustrates the valuation of deltaic regions and a second example illustrates the valuation of the subservice category of food production prices in flood zones. Future work of this research will spatially represent the calculations of the remaining three ecosystem service categories (regulating, habitat, cultural) and investigate the propagation of uncertainty of the input data to ecosystem service maps.

An equivalent domain integral for analysis of two-dimensional mixed mode problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Shivakumar, K. N.

1989-01-01

An equivalent domain integral (EDI) method for calculating J-integrals for two-dimensional cracked elastic bodies subjected to mixed mode loading is presented. The total and product integrals consist of the sum of an area or domain integral and line integrals on the crack faces. The EDI method gave accurate values of the J-integrals for two mode I and two mixed mode problems. Numerical studies showed that domains consisting of one layer of elements are sufficient to obtain accurate J-integral values. Two procedures for separating the individual modes from the domain integrals are presented. The procedure that uses the symmetric and antisymmetric components of the stress and displacement fields to calculate the individual modes gave accurate values of the integrals for all the problems analyzed.

A dynamic model to determine vibrations in involute helical gears

NASA Astrophysics Data System (ADS)

Andersson, A.; Vedmar, L.

2003-02-01

A method to determine the dynamic load between two rotating elastic helical gears is presented. The stiffness of the gear teeth is calculated using the finite element method and includes the contribution from the elliptic distributed tooth load. To make sure that the new incoming contacts which are the main excitation source are properly simulated, the necessary deformation of the gears is determined by using the true geometry and positions of the gears for every time step of the dynamic calculation. This allows the contact to be positioned outside the plane of action. A numerical example is presented with figures that show the behaviour of the dynamic transmission error as well as the variation of the contact pressure due to the dynamic load for different rotational speeds.

Electronic Excitation of Furan by Low Energy Electrons

NASA Astrophysics Data System (ADS)

Hargreaves, Leigh R.; Khakoo, Murtadha A.; Lopes, Maria Cristina A.; da Costa, Romarly; Bettega, Marcio H. F.; Lima, Marco A. P.

2011-10-01

We present absolute differential cross section (DCS) measurements and calculations of electron impact excitation of the lowest lying triplet 3B2 and 3A1 electronic states of furan. The incident electron energy range of the present study was 5-15eV. The experimental data were normalized to the elastic DCS data of. The cross sections were determined by unfolding electron energy loss spectra, using an open source data analysis package and the spectroscopic assignments of. The calculations employ a Multichannel Schwinger method with a 9-state closed coupling CI configuration including polarized pseudo-potentials. The preliminary theoretical results show reasonable agreement with experiment below 10eV, but differ at higher energies. Funded by the US NSF and the Brazilian funding agencies CNPq, CAPES and FAPESP.

Polarization of Lyman-Alpha Radiation from Atomic Hydrogen Excited by Electron Impact form Near Threshold to 1800 eV

NASA Technical Reports Server (NTRS)

James, G. K.; Slevin, J. A.; Dziczek, D.; McConkey, J. W.; Bray, Igor

1998-01-01

The polarization of Lyman-a radiation, produced by electron-impact excitation of atomic hydrogen, has been measured over the extended energy range from near threshold to 1800 eV. Measurements were obtained in a crossed-beam experiment using a silica-reflection linear polarization analyzer in tandem with a vacuum-ultraviolet monochromator to isolate the emitted line radiation. Comparison with various theoretical calculations shows that the present experimental results are in good agreement with theory over the entire range of electron-impact energies and, in particular, are in excellent agreement with theoretical convergent-close-coupling (CCC) calculations performed in the present work. Our polarization data are significantly different from the previous experimental measurements of Ott, Kauppila, and Fite.

Symmetry-adapted tight-binding calculations of the totally symmetric A1 phonons of single-walled carbon nanotubes and their resonant Raman intensity

NASA Astrophysics Data System (ADS)

Popov, Valentin N.; Lambin, Philippe

2007-03-01

The atomistic calculations of the physical properties of perfect single-walled carbon nanotubes based on the use of the translational symmetry of the nanotubes face increasing computational difficulties for most of the presently synthesized nanotubes with up to a few thousand atoms in the unit cell. This difficulty can be circumvented by use of the helical symmetry of the nanotubes and a two-atom unit cell. We present the results of such symmetry-adapted tight-binding calculations of the totally symmetric A1 phonons (the RBM and the G-band modes) and their resonant Raman intensity for several hundred nanotubes. In particular, we show that (1) the frequencies and the resonant Raman intensity of the RBM and the G-band modes show diameter and chirality dependence and family patterns, (2) the strong electron- A1LO phonon interactions in metallic nanotubes lead to Kohn anomalies at the zone center, (3) the G-band consists of a subband due to A1LO phonons of semiconducting tubes centered at ∼1593 cm -1, a subband of A1TO phonons at ∼1570 cm -1, and a subband of A1LO phonons of metallic tubes at ∼1540 cm -1. The latter prediction confirms previous theoretical results but disagrees with the commonly adopted assignment of the G-band features.

3D numerical calculations and synthetic observations of magnetized massive dense core collapse and fragmentation.

NASA Astrophysics Data System (ADS)

Commerçon, B.; Hennebelle, P.; Levrier, F.; Launhardt, R.; Henning, Th.

2012-03-01

I will present radiation-magneto-hydrodynamics calculations of low-mass and massive dense core collapse, focusing on the first collapse and the first hydrostatic core (first Larson core) formation. The influence of magnetic field and initial mass on the fragmentation properties will be investigated. In the first part reporting low mass dense core collapse calculations, synthetic observations of spectral energy distributions will be derived, as well as classical observational quantities such as bolometric temperature and luminosity. I will show how the dust continuum can help to target first hydrostatic cores and to state about the nature of VeLLOs. Last, I will present synthetic ALMA observation predictions of first hydrostatic cores which may give an answer, if not definitive, to the fragmentation issue at the early Class 0 stage. In the second part, I will report the results of radiation-magneto-hydrodynamics calculations in the context of high mass star formation, using for the first time a self-consistent model for photon emission (i.e. via thermal emission and in radiative shocks) and with the high resolution necessary to resolve properly magnetic braking effects and radiative shocks on scales <100 AU (Commercon, Hennebelle & Henning ApJL 2011). In this study, we investigate the combined effects of magnetic field, turbulence, and radiative transfer on the early phases of the collapse and the fragmentation of massive dense cores (M=100 M_⊙). We identify a new mechanism that inhibits initial fragmentation of massive dense cores, where magnetic field and radiative transfer interplay. We show that this interplay becomes stronger as the magnetic field strength increases. We speculate that highly magnetized massive dense cores are good candidates for isolated massive star formation, while moderately magnetized massive dense cores are more appropriate to form OB associations or small star clusters. Finally we will also present synthetic observations of these collapsing massive dense cores.

FLUSH: A tool for the design of slush hydrogen flow systems

NASA Technical Reports Server (NTRS)

Hardy, Terry L.

1990-01-01

As part of the National Aerospace Plane Project an analytical model was developed to perform calculations for in-line transfer of solid-liquid mixtures of hydrogen. This code, called FLUSH, calculates pressure drop and solid fraction loss for the flow of slush hydrogen through pipe systems. The model solves the steady-state, one-dimensional equation of energy to obtain slush loss estimates. A description of the code is provided as well as a guide for users of the program. Preliminary results are also presented showing the anticipated degradation of slush hydrogen solid content for various piping systems.

Offner stretcher aberrations revisited to compensate material dispersion

NASA Astrophysics Data System (ADS)

Vyhlídka, Štěpán; Kramer, Daniel; Meadows, Alexander; Rus, Bedřich

2018-05-01

We present simple analytical formulae for the calculation of the spectral phase and residual angular dispersion of an ultrashort pulse propagating through the Offner stretcher. Based on these formulae, we show that the radii of curvature of both convex and concave mirrors in the Offner triplet can be adapted to tune the fourth order dispersion term of the spectral phase of the pulse. As an example, a single-grating Offner stretcher design suitable for the suppression of material dispersion in the Ti:Sa PALS laser system is proposed. The results obtained by numerical raytracing well match those calculated from the analytical formulae.

Propulsion system mathematical model for a lift/cruise fan V/STOL aircraft

NASA Technical Reports Server (NTRS)

Cole, G. L.; Sellers, J. F.; Tinling, B. E.

1980-01-01

A propulsion system mathematical model is documented that allows calculation of internal engine parameters during transient operation. A non-realtime digital computer simulation of the model is presented. It is used to investigate thrust response and modulation requirements as well as the impact of duty cycle on engine life and design criteria. Comparison of simulation results with steady-state cycle deck calculations showed good agreement. The model was developed for a specific 3-fan subsonic V/STOL aircraft application, but it can be adapted for use with any similar lift/cruise V/STOL configuration.

Free-stream disturbance, continuous Eigenfunctions, boundary-layer instability and transition

NASA Technical Reports Server (NTRS)

Grosch, C. E.

1980-01-01

A rational foundation is presented for the application of the linear shear flows to transition prediction, and an explicit method is given for carrying out the necessary calculations. The expansions used are shown to be complete. Sample calculations show that a typical boundary layer is very sensitive to vorticity disturbances in the inner boundary layer, near the critical layer. Vorticity disturbances three or four boundary layer thicknesses above the boundary are nearly uncoupled from the boundary layer in that the amplitudes of the discrete Tollmien-Schlicting waves are an extremely small fraction of the amplitude of the disturbance.

Calculating the electric field in real human head by transcranial magnetic stimulation with shield plate

NASA Astrophysics Data System (ADS)

Lu, Mai; Ueno, Shoogo

2009-04-01

In this paper, we present a transcranial magnetic stimulation (TMS) system by incorporating a conductive shield plate. The magnetic field, induced current density, and electric field in a real human head were calculated by impedance method and the results were compared with TMS without shielding. Our results show that the field localization can be improved by introducing a conductive shield plate; the stimulation magnitude (depth) in the brain is reduced comparing with the TMS without shielding. The strong magnetic field near the TMS coil is difficult to be efficiently shielded by a thinner conductive shield plate.

Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Frederiksen, Thomas; Ueba, Hiromu; Lorente, Nicolás; Brandbyge, Mads

2008-06-01

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmetries in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states—namely those belonging to the most transmitting eigenchannels—need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.

Detecting the Disruption of Dark-Matter Halos with Stellar Streams.

PubMed

Bovy, Jo

2016-03-25

Narrow stellar streams in the Milky Way halo are uniquely sensitive to dark-matter subhalos, but many of these subhalos may be tidally disrupted. I calculate the interaction between stellar and dark-matter streams using analytical and N-body calculations, showing that disrupting objects can be detected as low-concentration subhalos. Through this effect, we can constrain the lumpiness of the halo as well as the orbit and present position of individual dark-matter streams. This will have profound implications for the formation of halos and for direct- and indirect-detection dark-matter searches.

Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS

NASA Astrophysics Data System (ADS)

Nakamura, Takenobu; Kawamoto, Shuhei; Shinoda, Wataru

2015-05-01

An accurate and efficient algorithm for calculating the 3D pressure field has been developed and implemented in the open-source molecular dynamics package, LAMMPS. Additionally, an algorithm to compute the pressure profile along the radial direction in spherical coordinates has also been implemented. The latter is particularly useful for systems showing a spherical symmetry such as micelles and vesicles. These methods yield precise pressure fields based on the Irving-Kirkwood contour integration and are particularly useful for biomolecular force fields. The present methods are applied to several systems including a buckled membrane and a vesicle.

Development of a model to compute the extension of life supporting zones for Earth-like exoplanets.

PubMed

Neubauer, David; Vrtala, Aron; Leitner, Johannes J; Firneis, Maria G; Hitzenberger, Regina

2011-12-01

A radiative convective model to calculate the width and the location of the life supporting zone (LSZ) for different, alternative solvents (i.e. other than water) is presented. This model can be applied to the atmospheres of the terrestrial planets in the solar system as well as (hypothetical, Earth-like) terrestrial exoplanets. Cloud droplet formation and growth are investigated using a cloud parcel model. Clouds can be incorporated into the radiative transfer calculations. Test runs for Earth, Mars and Titan show a good agreement of model results with observations.

A numerical and experimental study of confined swirling jets

NASA Technical Reports Server (NTRS)

Nikjooy, M.; Mongia, H. C.; Samuelsen, G. S.; Mcdonell, V. G.

1989-01-01

A numerical and experimental study of a confined strong swirling flow is presented. Detailed velocity measurements are made using a two-component laser Doppler velocimeter (LDV) technique. Computations are performed using a differential second-moment (DSM) closure. The effect of inlet dissipation rate on calculated mean and turbulence fields is investigated. Various model constants are employed in the pressure-strain model to demonstrate their influences on the predicted results. Finally, comparison of the DSM calculations with the algebraic second-monent (ASM) closure results shows that the DSM is better suited for complex swirling flow analysis.

Cholesteric liquid crystal gels with a graded mechanical stress

NASA Astrophysics Data System (ADS)

Agez, Gonzague; Relaix, Sabrina; Mitov, Michel

2014-02-01

In cholesteric liquid-crystalline gels, the mechanical role of the polymer network over the structure of the whole gel has been ignored. We show that it is the stress gradient exerted by the network over the helical structure that drives the broadening of the optical band gap, as evidenced by the absence of a gradient in chiral species. Model calculations and finite-difference time-domain simulations show that the network acts as a spring with a stiffness gradient. The present results indicate a revision to the common understanding of the physical properties of liquid-crystalline gels is necessary when a concentration gradient in a polymer network is present.

Cholesteric liquid crystal gels with a graded mechanical stress.

PubMed

Agez, Gonzague; Relaix, Sabrina; Mitov, Michel

2014-02-01

In cholesteric liquid-crystalline gels, the mechanical role of the polymer network over the structure of the whole gel has been ignored. We show that it is the stress gradient exerted by the network over the helical structure that drives the broadening of the optical band gap, as evidenced by the absence of a gradient in chiral species. Model calculations and finite-difference time-domain simulations show that the network acts as a spring with a stiffness gradient. The present results indicate a revision to the common understanding of the physical properties of liquid-crystalline gels is necessary when a concentration gradient in a polymer network is present.

A Mathematical Model of the Great Solar Eclipse of 1991.

ERIC Educational Resources Information Center

Lamb, John Jr.

1991-01-01

An activity that shows how mathematics can be used to model events in the real world is described. A way to calculate the area of the sun covered by the moon during a partial eclipse is presented. A computer program that will determine the coverage percentage is also included. (KR)

Optical design of system for a lightship

NASA Astrophysics Data System (ADS)

Chirkov, M. A.; Tsyganok, E. A.

2017-06-01

This article presents the result of the optical design of illuminating optical system for lightship using the freeform surface. It shows an algorithm of optical design of side-emitting lens for point source using Freeform Z function in Zemax non-sequential mode; optimization of calculation results and testing of optical system with real diode

Dental Education: An Excellent Investment for the Government.

ERIC Educational Resources Information Center

Leightner, Jonathan E.; Zwemer, Jack D.

1999-01-01

Provides data on the financial gains accruing to government, both federal and state, from increased support of dental education, especially in private schools. Tables and calculations are offered to show that the net present value for government averages $292,103 per graduate from private dental schools and $116,1888 per graduate from public…

YY Sex: a Polar Candidate

NASA Astrophysics Data System (ADS)

Gabdeev, M. M.; Shimanskiy, V. V.; Borisov, N. V.; Tazieva, Z. R.

2017-06-01

We present spectroscopic investigations of a cataclysmic variable star, YY Sex. There are some uncertainties in the classification of this object. We calculate Doppler maps for Hβ and HeII λ4686Å and show that there is no sign of disk accretion in YY Sex. Consequently, we conclude that YY Sex is a polar.

Channel Temperature Determination for AlGaN/GaN HEMTs on SiC and Sapphire

NASA Technical Reports Server (NTRS)

Freeman, Jon C.; Mueller, Wolfgang

2008-01-01

Numerical simulation results (with emphasis on channel temperature) for a single gate AlGaN/GaN High Electron Mobility Transistor (HEMT) with either a sapphire or SiC substrate are presented. The static I-V characteristics, with concomitant channel temperatures (T(sub ch)) are calculated using the software package ATLAS, from Silvaco, Inc. An in-depth study of analytical (and previous numerical) methods for the determination of T(sub ch) in both single and multiple gate devices is also included. We develop a method for calculating T(sub ch) for the single gate device with the temperature dependence of the thermal conductivity of all material layers included. We also present a new method for determining the temperature on each gate in a multi-gate array. These models are compared with experimental results, and show good agreement. We demonstrate that one may obtain the channel temperature within an accuracy of +/-10 C in some cases. Comparisons between different approaches are given to show the limits, sensitivities, and needed approximations, for reasonable agreement with measurements.

Flux Noise due to Spins in SQUIDs

NASA Astrophysics Data System (ADS)

LaForest, Stephanie

Superconducting Quantum Interference Devices (SQUIDs) are currently being used as flux qubits and read-out detectors in a variety of solid-state quantum computer architectures. The main limitation of SQUID qubits is that they have a coherence time of the order of 10 micros, due to the presence of intrinsic flux noise that is not yet fully understood. The origin of flux noise is currently believed to be related to spin impurities present in the materials and interfaces that form the device. Here we present a novel numerical method that enables calculations of the flux produced by spin impurities even when they are located quite close to the SQUID wire. We show that the SQUID will be particularly sensitive to spins located at its wire edges, generating flux shifts of up to 4 nano flux quanta, much higher than previous calculations based on the software package FastHenry. This shows that spin impurities in a particular region along the wire's surface play a much more important role in producing flux noise than other spin impurities located elsewhere in the device.

The comparison of fossil carbon fraction and greenhouse gas emissions through an analysis of exhaust gases from urban solid waste incineration facilities.

PubMed

Kim, Seungjin; Kang, Seongmin; Lee, Jeongwoo; Lee, Seehyung; Kim, Ki-Hyun; Jeon, Eui-Chan

2016-10-01

In this study, in order to understand accurate calculation of greenhouse gas emissions of urban solid waste incineration facilities, which are major waste incineration facilities, and problems likely to occur at this time, emissions were calculated by classifying calculation methods into 3 types. For the comparison of calculation methods, the waste characteristics ratio, dry substance content by waste characteristics, carbon content in dry substance, and (12)C content were analyzed; and in particular, CO2 concentration in incineration gases and (12)C content were analyzed together. In this study, 3 types of calculation methods were made through the assay value, and by using each calculation method, emissions of urban solid waste incineration facilities were calculated then compared. As a result of comparison, with Calculation Method A, which used the default value as presented in the IPCC guidelines, greenhouse gas emissions were calculated for the urban solid waste incineration facilities A and B at 244.43 ton CO2/day and 322.09 ton CO2/day, respectively. Hence, it showed a lot of difference from Calculation Methods B and C, which used the assay value of this study. It is determined that this was because the default value as presented in IPCC, as the world average value, could not reflect the characteristics of urban solid waste incineration facilities. Calculation Method B indicated 163.31 ton CO2/day and 230.34 ton CO2/day respectively for the urban solid waste incineration facilities A and B; also, Calculation Method C indicated 151.79 ton CO2/day and 218.99 ton CO2/day, respectively. This study intends to compare greenhouse gas emissions calculated using (12)C content default value provided by the IPCC (Intergovernmental Panel on Climate Change) with greenhouse gas emissions calculated using (12)C content and waste assay value that can reflect the characteristics of the target urban solid waste incineration facilities. Also, the concentration and (12)C content were calculated by directly collecting incineration gases of the target urban solid waste incineration facilities, and greenhouse gas emissions of the target urban solid waste incineration facilities through this survey were compared with greenhouse gas emissions, which used the previously calculated assay value of solid waste.

Global Pattern of Potential Evaporation Calculated from the Penman-Monteith Equation Using Satellite and Assimilated Data

NASA Technical Reports Server (NTRS)

Choudhury, Bhaskar J.

1997-01-01

Potential evaporation (E(0)) has been found to be useful in many practical applications and in research for setting a reference level for actual evaporation. All previous estimates of regional or global E(0) are based upon empirical formulae using climatologic meteorologic measurements at isolated stations (i.e., point data). However, the Penman-Monteith equation provides a physically based approach for computing E(0), and by comparing 20 different methods of estimating E(0), Jensen et al. (1990) showed that the Penman-Monteith equation provides the most accurate estimate of monthly E(0) from well-watered grass or alfalfa. In the present study, monthly total E(0) for 24 months (January 1987 to December 1988) was calculated from the Penman-Monteith equation, with prescribed albedo of 0.23 and surface resistance of 70 s/m, which are considered to be representative of actively growing well-watered grass covering the ground. These calculations have been done using spatially representative data derived from satellite observations and data assimilation results. Satellite observations were used to obtain solar radiation, fractional cloud cover, air temperature, and vapor pressure, while four-dimensional data assimilation results were used to calculate the aerodynamic resistance. Meteorologic data derived from satellite observations were compared with the surface measurements to provide a measure of accuracy. The accuracy of the calculated E(0) values was assessed by comparing with lysimeter observations for evaporation from well-watered grass at 35 widely distributed locations, while recognizing that the period of present calculations was not concurrent with the lysimeter measurements and the spatial scales of these measurements and calculations are vastly different. These comparisons suggest that the error in the calculated E(0) values may not be exceeded, on average, 20% for any month or location, but are more likely to be about 15%. These uncertainties are difficult to quantify for mountainous areas or locations close to extensive water bodies. The difference between the calculated and observed E(0) is about 5% when all month and locations were considered. Errors are expected to be less than 15% for averages of E(0) over large areas or several months. Further comparisons with lysimeter observations could provide a better appraisal of the calculated values. Global pattern of E(0) was presented, together with zonal average values.

Electron Impact Exciation of Fe IX

NASA Astrophysics Data System (ADS)

Tayal, Swaraj; Zatsarinny, Oleg

2015-05-01

Transition probabilities and electron impact excitation collision strengths and rates for astrophysically important extreme ultraviolet lines of Fe IX are calculated. The 322 fine-structure levels of the 3s2 3p6 , 3s2 3p5 3 d , 3 s 3p6 3 d , 3s2 3p5 4 s , and 3s2 3p4 3d2 configurations are included in our calculations. The collision strengths have been calculated using the B-spline Breit-Pauli R-matrix method for all fine-structure transitions among the 322 levels. The mass, Darwin, and spin-orbit relativistic effects are included in the Breit-Pauli Hamiltonian in the scattering calculation. The one-body and two-body relativistic operators are included in the multi-configuration Hartree-Fock calculations of transition probabilities. Several sets of non-orthogonal spectroscopic and correlation radial orbitals are used to obtain accurate description of Fe IX levels and to represent the scattering functions. The calculated excitation energies are in very good agreement with experiment and represents an improvement over the previous calculations. The present collision strengths show reasonable agreement with the previously available R-matrix and distorted-wave calculations. This research is supported by NASA grant from the Solar and Heliophysics Program.

An equivalent domain integral method in the two-dimensional analysis of mixed mode crack problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Shivakumar, K. N.

1990-01-01

An equivalent domain integral (EDI) method for calculating J-integrals for two-dimensional cracked elastic bodies is presented. The details of the method and its implementation are presented for isoparametric elements. The EDI method gave accurate values of the J-integrals for two mode I and two mixed mode problems. Numerical studies showed that domains consisting of one layer of elements are sufficient to obtain accurate J-integral values. Two procedures for separating the individual modes from the domain integrals are presented.

SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.

PubMed

Schmit, Jeremy D; Kariyawasam, Nilusha L; Needham, Vince; Smith, Paul E

2018-04-10

An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration as inputs. We show that the most commonly used method for adding salt to a simulation results in an effective salt concentration that is too high. These findings are confirmed using simulations of lysozyme. We have established a web server where these calculations can be readily performed to aid simulation setup.

Bidirectional reflection functions from surface bump maps

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

Cabral, B.; Max, N.; Springmeyer, R.

1987-04-29

The Torrance-Sparrow model for calculating bidirectional reflection functions contains a geometrical attenuation factor to account for shadowing and occlusions in a hypothetical distribution of grooves on a rough surface. Using an efficient table-based method for determining the shadows and occlusions, we calculate the geometric attenuation factor for surfaces defined by a specific table of bump heights. Diffuse and glossy specular reflection of the environment can be handled in a unified manner by using an integral of the bidirectional reflection function times the environmental illumination, over the hemisphere of solid angle above a surface. We present a method of estimating themore » integral, by expanding the bidirectional reflection coefficient in spherical harmonics, and show how the coefficients in this expansion can be determined efficiently by reorganizing our geometric attenuation calculation.« less

Systematic structure of the neutron drip-line {sup 22}C nucleus

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

Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana

2014-10-24

In the present work we systematically discuss the nuclear structure of the the heaviest particle-bound carbon isotope, {sup 22}C. The ground state wave function of the carbon isotope is calculated using the {sup 20}C core plus two-valence neutron based on a phenomenological mean-field MF potential. We apply the deduced wave function to provide the nuclear matter density which is necessary in the calculations of the total reaction cross section. Calculations show that there is a reasonable good description of the experimental binding energy BE and root-mean square RMS radius. The exotic structure and configuration of the ground state carbon isotopemore » is explained and a consistent explanation on the two-neutron halo (Borromean) nucleus is given.« less

The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

NASA Astrophysics Data System (ADS)

Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

2018-03-01

The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

Effects of hydrostatic pressure on the thermoelectric properties of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds: an ab initio study

NASA Astrophysics Data System (ADS)

Elsayed, H.; Olguín, D.; Cantarero, A.

2017-12-01

This work presents an ab initio study of the effects of hydrostatic pressure on the Seebeck coefficients and thermoelectric power factors of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds. Our study is performed using the semi-classical Boltzmann theory and the rigid band approach. The electronic band structures of these materials are calculated using the full-potential linearized augmented plane-wave method. The obtained thermoelectric properties are discussed in terms of the results of the electronic structure calculations. As we will show, our calculated Seebeck coefficient values indicate that these materials are good alternatives to other well-studied thermoelectric systems.

Large-scale shell-model calculation with core excitations for neutron-rich nuclei beyond 132Sn

NASA Astrophysics Data System (ADS)

Jin, Hua; Hasegawa, Munetake; Tazaki, Shigeru; Kaneko, Kazunari; Sun, Yang

2011-10-01

The structure of neutron-rich nuclei with a few nucleons beyond 132Sn is investigated by means of large-scale shell-model calculations. For a considerably large model space, including neutron core excitations, a new effective interaction is determined by employing the extended pairing-plus-quadrupole model with monopole corrections. The model provides a systematical description for energy levels of A=133-135 nuclei up to high spins and reproduces available data of electromagnetic transitions. The structure of these nuclei is analyzed in detail, with emphasis of effects associated with core excitations. The results show evidence of hexadecupole correlation in addition to octupole correlation in this mass region. The suggested feature of magnetic rotation in 135Te occurs in the present shell-model calculation.

Calculation of residual principal stresses in CVD boron on carbon filaments

NASA Technical Reports Server (NTRS)

Behrendt, D. R.

1980-01-01

A three-dimensional finite element model of the chemical vapor deposition (CVD) of boron on a carbon substrate (B/C) is developed. The model includes an expansion of the boron after deposition due to atomic rearrangement and includes creep of the boron and carbon. Curves are presented to show how the principal residual stresses and the filament elongation vary as the parameters defining deposition strain and creep are varied. The calculated results are compared with experimental axial residual stress and elongation measurements made on B/C filaments. This comparison requires that for good agreement between calculated and experimental results, the deposited boron must continue to expand after deposition, and that the build-up of residual stresses is limited by significant boron and carbon creep rates.

Positional control of plasmonic fields and electron emission

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

Word, R. C.; Fitzgerald, J. P. S.; Könenkamp, R., E-mail: rkoe@pdx.edu

2014-09-15

We report the positional control of plasmonic fields and electron emission in a continuous gap antenna structure of sub-micron size. We show experimentally that a nanoscale area of plasmon-enhanced electron emission can be motioned by changing the polarization of an exciting optical beam of 800 nm wavelength. Finite-difference calculations are presented to support the experiments and to show that the plasmon-enhanced electric field distribution of the antenna can be motioned precisely and predictively.

β-armchair antimony nanotube: Structure, stability and electronic properties

NASA Astrophysics Data System (ADS)

Singh, Shilpa; Gupta, Sanjeev K.; Sonvane, Yogesh; Gajjar, P. N.

2018-05-01

In the present work, we have used density functional theory (DFT) to investigate the structure, stability and electronic properties of β-armchair antimony nanotube (ASbNT). We have calculated formation energy and found that β-armchair antimony nanotube (ASbNT) is energetically less stable than β-antimonene. The result shows that β-ASbNT of higher diameter are more stable than nanotubes of lower diameter while electronic band structure shows semiconducting nature of these nanotubes.

Low-energy electron inelastic mean free paths for liquid water

NASA Astrophysics Data System (ADS)

Nguyen-Truong, Hieu T.

2018-04-01

We improve the Mermin–Penn algorithm (MPA) for determining the energy loss function (ELF) within the dielectric formalism. The present algorithm is applicable not only to real metals, but also to materials that have an energy gap in the excitation spectrum. Applying the improved MPA to liquid water, we show that the present algorithm is able to address the ELF overestimation at the energy gap, and the calculated results are in good agreement with experimental data.

Specific net present value: an improved method for assessing modularisation costs in water services with growing demand.

PubMed

Maurer, M

2009-05-01

A specific net present value (SNPV) approach is introduced as a criterion in economic engineering decisions. The SNPV expresses average costs, including the growth rate and plant utilisation over the planning horizon, factors that are excluded from a standard net present value approach. The use of SNPV favours alternatives that are cheaper per service unit and are therefore closer to the costs that a user has to cover. It also shows that demand growth has a similar influence on average costs as an economy of scale. In a high growth scenario, solutions providing less idle capacity can have higher present value costs and still be economically favourable. The SNPV approach is applied in two examples to calculate acceptable additional costs for modularisation and comparable costs for on-site treatment (OST) as an extreme form of modularisation. The calculations show that: (i) the SNPV approach is suitable for quantifying the comparable costs of an OST system in a different scenario; (ii) small systems with projected high demand growth rates and high real interest rates are the most probable entry market for OST water treatment systems; (iii) operating expenses are currently the main economic weakness of membrane-based wastewater OST systems; and (iv) when high growth in demand is expected, up to 100% can be additionally invested in modularisation and staging the expansion of a treatment plant.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2013-08-01

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm-1) and FT-Raman spectra (3500-100 cm-1) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethyl acetate solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Experimental and theoretical studies of vibrational density of states in Fe3O4 single-crystalline thin films

NASA Astrophysics Data System (ADS)

Handke, B.; Kozłowski, A.; Parliński, K.; Przewoźnik, J.; Ślęzak, T.; Chumakov, A. I.; Niesen, L.; Kąkol, Z.; Korecki, J.

2005-04-01

This paper presents experimental and theoretical studies of lattice vibrations in a single-crystalline Fe3O4(001) thin film. The investigations were carried out in order to see how the lattice dynamics changes at the Verwey transition. Vibrational densities of states (DOS) were obtained from nuclear inelastic scattering (NIS) of synchrotron radiation in the temperature range 25 to 296 K, while theoretical DOS were calculated ab initio within density functional theory. Experimental phonon density of states shows good agreement with calculated DOS, reproducing both the general features of main line groups as well as the groups’ structure. This is also in qualitative accord with heat capacity data, provided that experimental DOS is augmented with that calculated for oxygen atoms. We have observed a gradual change in the NIS raw data as well as the relevant DOS while lowering the temperature. In particular, the main peak in the energy region 15-25 meV shows increasing splitting on cooling. The Lamb-Mössbauer factor calculated in the course of DOS evaluation shows a pronounced drop in the vicinity of the Verwey transition that may be partly connected to the observed abrupt lowering of the count rate at approximately 7 meV for T

Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations.

PubMed

Yoder, Bruce L; Maze, Joshua T; Raghavachari, Krishnan; Jarrold, Caroline Chick

2005-03-01

The competitive structural isomers of the Mo(2)O(y) (-)Mo(2)O(y) (y=2, 3, and 4) clusters are investigated using a combination of anion photoelectron (PE) spectroscopy and density functional theory calculations. The PE spectrum and calculations for MoO(3) (-)MoO(3) are also presented to show the level of agreement to be expected between the spectra and calculations. For MoO(3) (-) and MoO(3), the calculations predict symmetric C(3v) structures, an adiabatic electron affinity of 3.34 eV, which is above the observed value 3.17(2) eV. However, there is good agreement between observed and calculated vibrational frequencies and band profiles. The PE spectra of Mo(2)O(2) (-) and Mo(2)O(3) (-) are broad and congested, with partially resolved vibrational structure on the lowest energy bands observed in the spectra. The electron affinities (EA(a)s) of the corresponding clusters are 2.24(2) and 2.33(7) eV, respectively. Based on the calculations, the most stable structure of Mo(2)O(2) (-) is Y shaped, with the two Mo atoms directly bonded. Assignment of the Mo(2)O(3) (-) spectrum is less definitive, but a O-Mo-O-Mo-O structure is more consistent with overall electronic structure observed in the spectrum. The PE spectrum of Mo(2)O(4) (-) shows cleanly resolved vibrational structure and electronic bands, and the EA of the corresponding Mo(2)O(4) is determined to be 2.13(4) eV. The structure most consistent with the observed spectrum has two oxygen bridge bonds between the Mo atoms.

A modeling approach to account for toxicokinetic interactions in the calculation of biological hazard index for chemical mixtures.

PubMed

Haddad, S; Tardif, R; Viau, C; Krishnan, K

1999-09-05

Biological hazard index (BHI) is defined as biological level tolerable for exposure to mixture, and is calculated by an equation similar to the conventional hazard index. The BHI calculation, at the present time, is advocated for use in situations where toxicokinetic interactions do not occur among mixture constituents. The objective of this study was to develop an approach for calculating interactions-based BHI for chemical mixtures. The approach consisted of simulating the concentration of exposure indicator in the biological matrix of choice (e.g. venous blood) for each component of the mixture to which workers are exposed and then comparing these to the established BEI values, for calculating the BHI. The simulation of biomarker concentrations was performed using a physiologically-based toxicokinetic (PBTK) model which accounted for the mechanism of interactions among all mixture components (e.g. competitive inhibition). The usefulness of the present approach is illustrated by calculating BHI for varying ambient concentrations of a mixture of three chemicals (toluene (5-40 ppm), m-xylene (10-50 ppm), and ethylbenzene (10-50 ppm)). The results show that the interactions-based BHI can be greater or smaller than that calculated on the basis of additivity principle, particularly at high exposure concentrations. At lower exposure concentrations (e.g. 20 ppm each of toluene, m-xylene and ethylbenzene), the BHI values obtained using the conventional methodology are similar to the interactions-based methodology, confirming that the consequences of competitive inhibition are negligible at lower concentrations. The advantage of the PBTK model-based methodology developed in this study relates to the fact that, the concentrations of individual chemicals in mixtures that will not result in a significant increase in the BHI (i.e. > 1) can be determined by iterative simulation.

Modeling of corrosion product migration in the secondary circuit of nuclear power plants with WWER-1200

NASA Astrophysics Data System (ADS)

Kritskii, V. G.; Berezina, I. G.; Gavrilov, A. V.; Motkova, E. A.; Zelenina, E. V.; Prokhorov, N. A.; Gorbatenko, S. P.; Tsitser, A. A.

2016-04-01

Models of corrosion and mass transfer of corrosion products in the pipes of the condensate-feeding and steam paths of the secondary circuit of NPPs with WWER-1200 are presented. The mass transfer and distribution of corrosion products over the currents of the working medium of the secondary circuit were calculated using the physicochemical model of mass transfer of corrosion products in which the secondary circuit is regarded as a cyclic system consisting of a number of interrelated elements. The circuit was divided into calculated regions in which the change in the parameters (flow rate, temperature, and pressure) was traced and the rates of corrosion and corrosion products entrainment, high-temperature pH, and iron concentration were calculated. The models were verified according to the results of chemical analyses at Kalinin NPP and iron corrosion product concentrations in the feed water at different NPPs depending on pH at 25°C (pH25) for service times τ ≥ 5000 h. The calculated pH values at a coolant temperature t (pH t ) in the secondary circuit of NPPs with WWER-1200 were presented. The calculation of the distribution of pH t and ethanolamine and ammonia concentrations over the condensate feed (CFC) and steam circuits is given. The models are designed for developing the calculation codes. The project solutions of ATOMPROEKT satisfy the safety and reliability requirements for power plants with WWER-1200. The calculated corrosion and corrosion product mass transfer parameters showed that the model allows the designer to choose between the increase of the correcting reagent concentration, the use of steel with higher chromium contents, and intermittent washing of the steam generator from sediments as the best solution for definite regions of the circuit.

Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24).

PubMed

Xue, Dong; Myles, Charles W; Higgins, Craig

2016-08-11

Type II clathrates are interesting due to their potential thermoelectric applications. Powdered X-ray diffraction (XRD) data and density functional calculations for Na x Si 136 found a lattice contraction as x increases for 0 < x < 8 and an expansion as x increases for x > 8. This is explained by XRD data that shows that as x increases, the Si 28 cages are filled first for x < 8 and the Si 20 cages are then filled for x > 8. Motivated by this work, here we report the results of first-principles calculations of the structural and vibrational properties of the Type II clathrate compounds A x Si 136 , A x Ge 136 , and A x Sn 136 . We present results for the variation of the lattice constants, bulk moduli, and other structural parameters with x. These are contrasted for the Si, Ge, and Sn compounds and for guests A = Na, K, Rb, and Cs. We also present calculated results of phonon dispersion relations for Na₄Si 136 , Na₄Ge 136 , and Na₄Sn 136 and we compare these for the three materials. Finally, we present calculated results for the elastic constants in Na x Si 136 , Na x Ge 136 , and Na x Sn 136 for x = 4 and 8. These are compared for the three hosts, as well as for the two compositions.

An Update of Recent Phits Code

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Sato, Tatsuhiko; Niita, Koji; Iwase, Hiroshi; Iwamoto, Yosuke; Matsuda, Norihiro; Nakashima, Hiroshi; Sakamoto, Yukio; Gustafsson, Katarina; Mancusi, Davide

We will first present the current status of the General-Purpose Particle and Heavy-Ion Transport code System (PHITS). In particular, we will describe benchmarking of calculated cross sections against measurements; we will introduce a relativistically covariant version of JQMD, called R- JQMD, that features an improved ground-state initialization algorithm, and we will show heavyion charge-changing cross sections simulated with R-JQMD and compare them to experimental data and to results predicted by the JQMD model. We will also show calculations of dose received by aircrews and personnel in space from cosmic radiation. In recent years, many countries have issued regulations or recommendations to set annual dose limitations for aircrews. Since estimation of cosmic-ray spectra in the atmosphere is an essential issue for the evaluation of aviation doses we have calculated these spectra using PHITS. The accuracy of the simulation, which has well been verified by experimental data taken under various conditions, will be presented together with a software called EXPACS-V, that can visualize the cosmic-ray dose rates at ground level or at a certain altitude on the map of Google Earth, using the PHITS based Analytical Radiation Model in the Atmosphere (PARMA). PARMA can instantaneously calculate the cosmic-ray spectra anywhere in the world by specifying the atmospheric depth, the vertical cut-off rigidity and the force-field potential. For the purpose of examining the applicability of PHITS to the shielding design in space, the absorbed doses in a tissue equivalent water phantom inside an imaginary space vessel has been estimated for different shielding materials of different thicknesses. The results confirm previous results which indicate that PHITS is a suitable tool when performing shielding design studies of spacecrafts. Finally we have used PHITS for the calculations of depth-dose distributions in MATROSHKA, which is an ESA project dedicated to determining the radiation load on astronauts within and outside the International Space Station (ISS).

Heat capacity of the neutron star inner crust within an extended nuclear statistical equilibrium model

NASA Astrophysics Data System (ADS)

Burrello, S.; Gulminelli, F.; Aymard, F.; Colonna, M.; Raduta, Ad. R.

2015-11-01

Background: Superfluidity in the crust is a key ingredient for the cooling properties of proto-neutron stars. Present theoretical calculations employ the quasiparticle mean-field Hartree-Fock-Bogoliubov theory with temperature-dependent occupation numbers for the quasiparticle states. Purpose: Finite temperature stellar matter is characterized by a whole distribution of different nuclear species. We want to assess the importance of this distribution on the calculation of heat capacity in the inner crust. Method: Following a recent work, the Wigner-Seitz cell is mapped into a model with cluster degrees of freedom. The finite temperature distribution is then given by a statistical collection of Wigner-Seitz cells. We additionally introduce pairing correlations in the local density BCS approximation both in the homogeneous unbound neutron component, and in the interface region between clusters and neutrons. Results: The heat capacity is calculated in the different baryonic density conditions corresponding to the inner crust, and in a temperature range varying from 100 KeV to 2 MeV. We show that accounting for the cluster distribution has a small effect at intermediate densities, but it considerably affects the heat capacity both close to the outer crust and close to the core. We additionally show that it is very important to consider the temperature evolution of the proton fraction for a quantitatively reliable estimation of the heat capacity. Conclusions: We present the first modelization of stellar matter containing at the same time a statistical distribution of clusters at finite temperature, and pairing correlations in the unbound neutron component. The effect of the nuclear distribution on the superfluid properties can be easily added in future calculations of the neutron star cooling curves. A strong influence of resonance population on the heat capacity at high temperature is observed, which deserves to be further studied within more microscopic calculations.

Ring-breaking electron attachment to uracil: following bond dissociations via evolving resonances.

PubMed

Gianturco, Franco A; Sebastianelli, F; Lucchese, R R; Baccarelli, I; Sanna, N

2008-05-07

Calculations are carried out at various distinct energies to obtain both elastic cross sections and S-matrix resonance indicators (poles) from a quantum treatment of the electron scattering from gas-phase uracil. The low-energy region confirms the presence of pi(*) resonances as revealed by earlier calculations and experiments which are compared with the present findings. They turn out to be little affected by bond deformation, while the transient negative ions (TNIs) associated with sigma(*) resonances in the higher energy region ( approximately 8 eV) indeed show that ring deformations which allow vibrational redistribution of the excess electron energy into the molecular target strongly affect these shape resonances: They therefore evolve along different dissociative pathways and stabilize different fragment anions. The calculations further show that the occurrence of conical intersections between sigma(*) and pi(*)-type potential energy surfaces (real parts) is a very likely mechanism responsible for energy transfers between different TNIs. The excess electron wavefunctions for such scattering states, once mapped over the molecular space, provide nanoscopic reasons for the selective breaking of different bonds in the ring region.

Evaluation of the application of some gas chromatographic methods for the determination of properties of synthetic fuels

NASA Technical Reports Server (NTRS)

Antoine, A. C.

1979-01-01

The purpose of the investigation was to evaluate the applicability, to some synthetic fuels, of some gas chromatographic methods now under development for use with petroleum based fuels. Thirty-two jet and diesel fuel samples which were prepared from oil shale and coal syncrudes were examined. The boiling range distribution of each was determined by gas chromatography, and from that data distillation properties were calculated. The calculated results gave sufficient agreement with the measured values that the equations could be useable in their present form. Bulk fuel properties were calculated for the sixteen JP-5 and Diesel No. 2 type fuels. The results show that the equations would not give useable results. Capillary column gas chromatography was used to determine the n-alkane content of the eight JP-5 type samples and the results related to the observed freezing points. The results show that the concentrations of the long straight chain molecules in the fuels exert influence on the freezing point but are not the complete controlling factor.

Evaluation of the application of some gas chromatographic methods for the determination of properties of synthetic fuels

NASA Technical Reports Server (NTRS)

Antoine, A. C.

1978-01-01

The purpose of the investigation was to evaluate the applicability, to some synthetic fuels, of some gas chromatographic methods now under development for use with petroleum based fuels. Thirty-two jet and diesel fuel samples which were prepared from oil shale and coal syncrudes were examined. The boiling range distribution of each was determined by gas chromatography, and from that data distillation properties were calculated. The calculated results gave sufficient agreement with the measured values that the equations could be useable in their present form. Bulk fuel properties were calculated for the 16 JP-5 and Diesel No. 2 type fuels. The results show that the equations would not give useable results. Capillary column gas chromatography was used to determine the n-alkane content of the eight JP-5 type samples and the results related to the observed freezing points. The results show that the concentrations of the long straight chain molecules in the fuels exert influence on the freezing point but are not the complete controlling factor.

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold.

PubMed

Solomon, Gemma C; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R; Hush, Noel S

2006-03-07

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

Present-day and future global bottom-up ship emission inventories including polar routes.

PubMed

Paxian, Andreas; Eyring, Veronika; Beer, Winfried; Sausen, Robert; Wright, Claire

2010-02-15

We present a global bottom-up ship emission algorithm that calculates fuel consumption, emissions, and vessel traffic densities for present-day (2006) and two future scenarios (2050) considering the opening of Arctic polar routes due to projected sea ice decline. Ship movements and actual ship engine power per individual ship from Lloyd's Marine Intelligence Unit (LMIU) ship statistics for six months in 2006 and further mean engine data from literature serve as input. The developed SeaKLIM algorithm automatically finds the most probable shipping route for each combination of start and destination port of a certain ship movement by calculating the shortest path on a predefined model grid while considering land masses, sea ice, shipping canal sizes, and climatological mean wave heights. The resulting present-day ship activity agrees well with observations. The global fuel consumption of 221 Mt in 2006 lies in the range of previously published inventories when undercounting of ship numbers in the LMIU movement database (40,055 vessels) is considered. Extrapolated to 2007 and ship numbers per ship type of the recent International Maritime Organization (IMO) estimate (100,214 vessels), a fuel consumption of 349 Mt is calculated which is in good agreement with the IMO total of 333 Mt. The future scenarios show Arctic polar routes with regional fuel consumption on the Northeast and Northwest Passage increasing by factors of up to 9 and 13 until 2050, respectively.

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

Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy

We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1 flavor ensemble with lattices of sizemore » $$32^3 \\times 64$$ generated using the rational hybrid Monte Carlo algorithm at $a=0.081$~fm and with $$M_\\pi=312$$~MeV. The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a two-state fit to data at multiple values of the source-sink separation $$t_{\\rm sep}$$. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost-effectiveness. A detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of $$t_{\\rm sep}$$ needed to demonstrate convergence of the isovector charges of the nucleon to the $$t_{\\rm sep} \\to \\infty $$ estimates is presented.« less

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

Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy

We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1-flavor ensemble with lattices of size 32 3 × 64 generated using the rational hybrid Monte Carlo algorithm at a = 0.081 fm and with M π = 312 MeV. The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a 2-state fit to data at multiple values of the source-sink separationmore » t sep. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost effectiveness. As a result, a detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of t sep needed to demonstrate convergence of the isovector charges of the nucleon to the t sep → ∞ estimates is presented.« less

Theoretical and material studies on thin-film electroluminescent devices

NASA Technical Reports Server (NTRS)

Summers, C. J.; Brennan, K. F.

1986-01-01

A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.

DFT/PCM, QTAIM, 1H NMR conformational studies and QSAR modeling of thirty-two anti-Leishmania amazonensis Morita-Baylis-Hillman Adducts

NASA Astrophysics Data System (ADS)

Filho, Edilson B. A.; Moraes, Ingrid A.; Weber, Karen C.; Rocha, Gerd B.; Vasconcellos, Mário L. A. A.

2012-08-01

Morita-Baylis-Hillman Adducts (MBHA) has been recently synthesized and bio-evaluated by our research group against Leishmania amazonensis, parasite that causes cutaneous and mucocutaneous leishmaniasis. We present here a theoretical conformational study of thirty-two leismanicidal MBHA by B3LYP/6-31+g(d) calculations with Polarized Continuum Model (PCM) to simulate water influence. Intramolecular Hydrogen Bonds (IHBs) indicated to control the most conformational preferences of MBHA. Quantum Theory Atoms in Molecules (QTAIM) calculations were able to characterize these interactions at Bond Critical Point level. Compounds presenting an unusual seven member IHB between NO2 group and hydroxyl moiety, supported by experimental spectroscopic data, showed a considerable improvement of biological activity (lower IC50 values). These results are in accordance to redox NO2 mechanism of action. Based on structural observations, some molecular descriptors were calculated and submitted to Quantitative Structure-Activity Relationship (QSAR) studies through the PLS Regression Method. These studies provided a model with good validation parameters values (R2 = 0.71, Q2 = 0.61 and Qext2 = 0.92).

Velocity distributions of hydrogen atoms and hydroxyl radicals produced through solar photodissociation of water

NASA Astrophysics Data System (ADS)

Wu, C. Y. R.; Chen, F. Z.

1993-04-01

The velocity distributions of H and OH fragments produced through solar photodissociation of gaseous H2O molecules under collisionless conditions are presented. The calculations are carried out using: the most recently available absolute partial cross sections for the production of H and OH through photodissociation of H2O from its absorption onset at 1860 A down to 500 A; the newly available vibrational and rotational energy distributions of both the excited and ground state OH photofragments; the calculated cross sections for the total dissociation processes; and the integrated solar flux in 10 A increments from 500 to 1860 A in the continuum regions and the specific wavelength and flux at the bright solar lines. The calculated results show that the H atoms and the OH radicals produced exhibit multiple velocity groups. Since most current cometary modeling uses a single velocity of 20 km/sec associated with the photodissociation of H2O, the present results may be useful in interpreting the many peaks observed in the velocity distributions of the H Lyman alpha and H alpha of comets.

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

Starrett, C. E.; Saumon, D.

Here, we present an approximation for calculating the equation of state (EOS) of warm and hot dense matter that is built on the previously published pseudoatom molecular dynamics (PAMD) model of dense plasmas [Starrett et al., Phys. Rev. E 91, 013104 (2015)]. And while the EOS calculation with PAMD was previously limited to orbital-free density functional theory (DFT), the new approximation presented here allows a Kohn-Sham DFT treatment of the electrons. The resulting EOS thus includes a quantum mechanical treatment of the electrons with a self-consistent model of the ionic structure, while remaining tractable at high temperatures. The method ismore » validated by comparisons with pressures from ab initio simulations of Be, Al, Si, and Fe. The EOS in the Thomas-Fermi approximation shows remarkable thermodynamic consistency over a wide range of temperatures for aluminum. We also calculate the principal Hugoniots of aluminum and silicon up to 500 eV. We find that the ionic structure of the plasma has a modest effect that peaks at temperatures of a few eV and that the features arising from the electronic structure agree well with ab initio simulations.« less

Application of a Boson Expansion Formalism Based on the Random Phase Approximation to Samarium Isotopes

NASA Astrophysics Data System (ADS)

Jamaluddin, Muzhar Bin

The Boson Expansion Theory of Kishimoto and Tamura has proved to be very successful in describing quadrupole collective motions in even-even nuclei. This theory, however, involves a complicated transformation from the Tamm-Dancoff phonons to the phonons of the Random Phase Approximation. In this thesis a Boson Expansion formalism, derived directly from the Random Phase Approximation and set forth by Pedracchi and Tamura, is used to derive the boson forms of the nuclear Hamiltonian and the electromagnetic transition operator. Detailed discussions of the formalism of Pedrocchi and Tamura and its extension needed to perform realistic calculations are presented. The technique used to deriving the boson forms and the formulae used in the calculations are also given a thorough treatment to demonstrate the simplicity of this approach. Finally, the theory is tested by applying it to calculate the energy levels and some electromagnetic properties of the Samarium isotopes. The results show that the present theory is capable of describing the range of behavior from a vibrational to a rotational character of the Samarium isotopes as good as the previous theory.

Asteroseismic modelling of the solar-like star β Hydri

NASA Astrophysics Data System (ADS)

Doğan, G.; Brandão, I. M.; Bedding, T. R.; Christensen-Dalsgaard, J.; Cunha, M. S.; Kjeldsen, H.

2010-07-01

We present the results of modelling the subgiant star β Hydri using seismic observational constraints. We have computed several grids of stellar evolutionary tracks using the Aarhus STellar Evolution Code (ASTEC, Christensen-Dalsgaard in Astrophys. Space Sci. 316:13, 2008a), with and without helium diffusion and settling. For those models on each track that are located at the observationally determined position of β Hydri in the Hertzsprung-Russell (HR) diagram, we have calculated the oscillation frequencies using the Aarhus adiabatic pulsation package (ADIPLS, Christensen-Dalsgaard in Astrophys. Space Sci. 316:113, 2008b). Applying the near-surface corrections to the calculated frequencies using the empirical law presented by Kjeldsen et al. (Astrophys. J. 683:L175, 2008), we have compared the corrected model frequencies with the observed frequencies of the star. We show that after correcting the frequencies for the near-surface effects, we have a fairly good fit for both l=0 and l=2 frequencies. We also have good agreement between the observed and calculated l=1 mode frequencies, although there is room for improvement in order to fit all the observed mixed modes simultaneously.

PACE-90 water and solute transport calculations for 0.01, 0.1, and 0. 5 mm/yr infiltration into Yucca Mountain; Yucca Mountain Site Characterization Project

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

Dykhuizen, R.C.; Eaton, R.R.; Hopkins, P.L.

1991-12-01

Numerical results are presented for the Performance Assessment Calculational Exercise (PACE-90). One- and two-dimensional water and solute transport are presented for steady infiltration into Yucca Mountain. Evenly distributed infiltration rates of 0.01, 0.1, and 0.5 mm/yr were considered. The calculations of solute transport show that significant amounts of radionuclides can reach the water table over 100,000 yr at the 0.5 mm/yr rate. For time periods less than 10,000 yr or infiltrations less than 0.1 mm/yr very little solute reaches the water table. The numerical simulations clearly demonstrate that multi-dimensional effects can result in significant decreases in the travel time ofmore » solute through the modeled domain. Dual continuum effects are shown to be negligible for the low steady state fluxes considered. However, material heterogeneities may cause local amplification of the flux level in multi-dimensional flows. These higher flux levels may then require modeling of a dual continuum porous medium.« less

Exploratory Studies in Generalized Predictive Control for Active Gust Load Alleviation

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.; Eure, Kenneth W.; Juang, Jer-Nan

2006-01-01

The results of numerical simulations aimed at assessing the efficacy of Generalized Predictive Control (GPC) for active gust load alleviation using trailing- and leading-edge control surfaces are presented. The equations underlying the method are presented and discussed, including system identification, calculation of control law matrices, and calculation of commands applied to the control effectors. Both embedded and explicit feedforward paths for inclusion of disturbance effects are addressed. Results from two types of simulations are shown. The first used a 3-DOF math model of a mass-spring-dashpot system subject to user-defined external disturbances. The second used open-loop data from a wind-tunnel test in which a wing model was excited by sinusoidal vertical gusts; closed-loop behavior was simulated in post-test calculations. Results obtained from these simulations have been decidedly positive. In particular, results of closed-loop simulations for the wing model showed reductions in root moments by factors as high as 1000, depending on whether the excitation is from a constant- or variable-frequency gust and on the direction of the response.

Zγ production at NNLO including anomalous couplings

NASA Astrophysics Data System (ADS)

Campbell, John M.; Neumann, Tobias; Williams, Ciaran

2017-11-01

In this paper we present a next-to-next-to-leading order (NNLO) QCD calculation of the processes pp → l + l -γ and pp\\to ν \\overline{ν}γ that we have implemented in MCFM. Our calculation includes QCD corrections at NNLO both for the Standard Model (SM) and additionally in the presence of Zγγ and ZZγ anomalous couplings. We compare our implementation, obtained using the jettiness slicing approach, with a previous SM calculation and find broad agreement. Focusing on the sensitivity of our results to the slicing parameter, we show that using our setup we are able to compute NNLO cross sections with numerical uncertainties of about 0.1%, which is small compared to residual scale uncertainties of a few percent. We study potential improvements using two different jettiness definitions and the inclusion of power corrections. At √{s}=13 TeV we present phenomenological results and consider Zγ as a background to H → Zγ production. We find that, with typical cuts, the inclusion of NNLO corrections represents a small effect and loosens the extraction of limits on anomalous couplings by about 10%.

Controlling excited-state contamination in nucleon matrix elements

DOE PAGES

Yoon, Boram; Gupta, Rajan; Bhattacharya, Tanmoy; ...

2016-06-08

We present a detailed analysis of methods to reduce statistical errors and excited-state contamination in the calculation of matrix elements of quark bilinear operators in nucleon states. All the calculations were done on a 2+1-flavor ensemble with lattices of size 32 3 × 64 generated using the rational hybrid Monte Carlo algorithm at a = 0.081 fm and with M π = 312 MeV. The statistical precision of the data is improved using the all-mode-averaging method. We compare two methods for reducing excited-state contamination: a variational analysis and a 2-state fit to data at multiple values of the source-sink separationmore » t sep. We show that both methods can be tuned to significantly reduce excited-state contamination and discuss their relative advantages and cost effectiveness. As a result, a detailed analysis of the size of source smearing used in the calculation of quark propagators and the range of values of t sep needed to demonstrate convergence of the isovector charges of the nucleon to the t sep → ∞ estimates is presented.« less

Photoionization of Se+ and Se2+ Ions: Experiment and Theory

NASA Astrophysics Data System (ADS)

Esteves, D. A.; Sterling, N. C.; Alna'Washi, Ghassan; Aguilar, A.; Kilcoyne, A. L. D.; Balance, C. P.; Norrington, P. H.; McLaughlin, B. M.

2007-06-01

The determination of elemental abundances in astrophysical nebulae are highly dependent on the accuracy of the available atomic data. Numerical simulations show that derived Se abundances in ionized nebulae can be uncertain by factors of two or more from atomic data uncertainties alone. Of these uncertainties, photoionization cross section data are the most important, particularly in the near threshold region of the valence shell. Absolute photoionization cross sections for Se^+ and Se^2+ ions near their thresholds have been measured at the Advanced Light Source in Berkeley, using the merged beams photo-ion technique. Theoretical photoionization cross sections calculations were performed for both of these Se ions using the state-of-the-art fully relativistic Dirac R-matrix code (DARC). The calculations show encouraging agreement with the experimental measurements. A more comprehensive set of results will be presented at the meeting.

Modeling and analysis of the solar concentrator in photovoltaic systems

NASA Astrophysics Data System (ADS)

Mroczka, Janusz; Plachta, Kamil

2015-06-01

The paper presents the Λ-ridge and V-trough concentrator system with a low concentration ratio. Calculations and simulations have been made in the program created by the author. The results of simulation allow to choose the best parameters of photovoltaic system: the opening angle between the surface of the photovoltaic module and mirrors, resolution of the tracking system and the material for construction of the concentrator mirrors. The research shows the effect each of these parameters on the efficiency of the photovoltaic system and method of surface modeling using BRDF function. The parameters of concentrator surface (eg. surface roughness) were calculated using a new algorithm based on the BRDF function. The algorithm uses a combination of model Torrance-Sparrow and HTSG. The simulation shows the change in voltage, current and output power depending on system parameters.

Determination of the geometric corrugation of graphene on SiC(0001) by grazing incidence fast atom diffraction

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

Zugarramurdi, A.; Debiossac, M.; Lunca-Popa, P.

2015-03-09

We present a grazing incidence fast atom diffraction (GIFAD) study of monolayer graphene on 6H-SiC(0001). This system shows a Moiré-like 13 × 13 superlattice above the reconstructed carbon buffer layer. The averaging property of GIFAD results in electronic and geometric corrugations that are well decoupled; the graphene honeycomb corrugation is only observed with the incident beam parallel to the zigzag direction while the geometric corrugation arising from the superlattice is revealed along the armchair direction. Full-quantum calculations of the diffraction patterns show the very high GIFAD sensitivity to the amplitude of the surface corrugation. The best agreement between the calculated and measuredmore » diffraction intensities yields a corrugation height of 0.27 ± 0.03 Å.« less

High-resolution receiver function imaging reveals Colorado Plateau lithospheric architecture and mantle-supported topography

USGS Publications Warehouse

Domingo, Dorothy L.; R. Aster,; S. Grand,; J Ni,; W.S. Baldridge,; David C. Wilson USGS,

2010-01-01

After maintaining elevations near sea level for over 500 million years, the Colorado Plateau (CP) has a present average elevation of 2 km. We compute new receiver function images from the first dense seismic transect to cross the plateau that reveal a central CP crustal thickness of 42–50 km thinning to 30–35 km at the CP margins. Isostatic calculations show that only approximately 20% of central CP elevations can be explained by thickened crust alone, with the CP edges requiring nearly total mantle compensation. We calculate an uplift budget showing that CP buoyancy arises from a combination of crustal thickening, heating and alteration of the lithospheric root, dynamic support from mantle upwelling, and significant buoyant edge effects produced by small-scale convecting asthenosphere at its margins.

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

PubMed

Andrade, Xavier; Aspuru-Guzik, Alán

2013-10-08

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

Electrostatic and hydrodynamics effects in a sedimented magnetorheological suspension.

PubMed

Domínguez-García, P; Pastor, J M; Melle, Sonia; Rubio, Miguel A

2009-08-01

We present experimental results on the equilibrium microstructure of a sedimented magnetorheological suspension, namely, an aqueous suspension of micron-sized superparamagnetic particles. We develop a study of the electrical interactions on the suspension by processing video-microscopy images of the sedimented particles. We calculate the pair distribution function, g(r), which yields the electrostatic pair potential u(r), showing an anomalous attractive interaction for distances on the order of twice the particle diameter, with characteristic parameters whose values show a dependence with the two-dimensional concentration of particles. The repulsive body of the potential is adjusted to a DLVO expression in order to calculate the Debye screening length and the effective surface charge density. Influence of confinement and variations on the Boltzmann sedimentation profile because of the electrostatic interactions appear to be essential for the interpretation of experimental results.

Surface polarity of beta-HMX crystal and the related adhesive forces with Estane binder.

PubMed

Yang, Lu

2008-12-02

Here I present the results on the study of surface properties of beta-HMX crystal utilizing molecular dynamics simulations. The surface polarity of three principal crystal surfaces, (011), (010), and (110), is investigated by measuring the water contact angles. The calculated contact angles are in excellent agreement with the values measured by experiment and show that the surface polarity of three crystal surfaces are different. The free energies and forces of detaching an Estane chain (with and without surrounding nitroplasticizer molecules) from the three principal crystal surfaces are also calculated using the umbrella sampling method. I find that the force for Estane detachment increases with the increasing HMX surface polarity. In addition, my results show that the nitroplasticizer also plays an important role in the adhesion between Estane and HMX surfaces.

A model of stratospheric chemistry and transport on an isentropic surface

NASA Technical Reports Server (NTRS)

Austin, John; Holton, James R.

1990-01-01

This paper presents a new photochemical transport model designed to simulate the behavior of stratospheric trace species in the middle stratosphere. The model has an Eulerian grid with the latitude and longitude coordinates on a single isentropic surface (hemispheric or global), in which both the dynamical and the photochemical processes can be accurately represented. The model is intgegrated for 12 days with winds and temperatures supplied by three-dimensional integration of an idealized wavenumber-one disturbance. The results for the long-lived tracers such as N2O showed excellent correlation with the potential vorticity distribution, validating the transport scheme. Calculations with zonally averaged wind and temperature fields showed that discrepancies in the calculation of the zonal mean were less than 10 percent for O3 and HNO3, compared with the zonal mean of the previous results.

Elastic collisions of low-energy electrons with SiY4 (Y = Cl, Br, I) molecules

NASA Astrophysics Data System (ADS)

Bettega, M. H. F.

2011-11-01

We employed the Schwinger multichannel method to compute elastic integral, differential, and momentum transfer cross sections for low-energy electron collisions with SiY4 (Y = Cl, Br, I) molecules. The calculations were carried out in the static-exchange and static-exchange plus polarization approximations for energies up to 10 eV. The elastic integral cross section for SiCl4 and SiBr4, computed in the static-exchange plus polarization approximation, shows two shape resonances belonging to the T2 and E symmetries of the Td group, and for SiI4 shows one shape resonance belonging to the E symmetry of the Td group. The present results agree well in shape with experimental total cross sections. The positions of the resonances observed in the calculated integral cross sections are also in agreement with the experimental positions. We have found the presence of a virtual state for SiCl4 and a Ramsauer-Townsend minimum for SiI4 at 0.5 eV. The present results show that the proper inclusion of polarization effects is crucial in order to correctly describe the resonance spectra of these molecules and also to identify a Ramsauer-Townsend minimum for SiI4 and a virtual state for SiCl4.

k-Space Image Correlation Spectroscopy: A Method for Accurate Transport Measurements Independent of Fluorophore Photophysics

PubMed Central

Kolin, David L.; Ronis, David; Wiseman, Paul W.

2006-01-01

We present the theory and application of reciprocal space image correlation spectroscopy (kICS). This technique measures the number density, diffusion coefficient, and velocity of fluorescently labeled macromolecules in a cell membrane imaged on a confocal, two-photon, or total internal reflection fluorescence microscope. In contrast to r-space correlation techniques, we show kICS can recover accurate dynamics even in the presence of complex fluorophore photobleaching and/or “blinking”. Furthermore, these quantities can be calculated without nonlinear curve fitting, or any knowledge of the beam radius of the exciting laser. The number densities calculated by kICS are less sensitive to spatial inhomogeneity of the fluorophore distribution than densities measured using image correlation spectroscopy. We use simulations as a proof-of-principle to show that number densities and transport coefficients can be extracted using this technique. We present calibration measurements with fluorescent microspheres imaged on a confocal microscope, which recover Stokes-Einstein diffusion coefficients, and flow velocities that agree with single particle tracking measurements. We also show the application of kICS to measurements of the transport dynamics of α5-integrin/enhanced green fluorescent protein constructs in a transfected CHO cell imaged on a total internal reflection fluorescence microscope using charge-coupled device area detection. PMID:16861272

Basic numerical processing, calculation, and working memory in children with dyscalculia and/or ADHD symptoms.

PubMed

Kuhn, Jörg-Tobias; Ise, Elena; Raddatz, Julia; Schwenk, Christin; Dobel, Christian

2016-09-01

Deficits in basic numerical skills, calculation, and working memory have been found in children with developmental dyscalculia (DD) as well as children with attention-deficit/hyperactivity disorder (ADHD). This paper investigates cognitive profiles of children with DD and/or ADHD symptoms (AS) in a double dissociation design to obtain a better understanding of the comorbidity of DD and ADHD. Children with DD-only (N = 33), AS-only (N = 16), comorbid DD+AS (N = 20), and typically developing controls (TD, N = 40) were assessed on measures of basic numerical processing, calculation, working memory, processing speed, and neurocognitive measures of attention. Children with DD (DD, DD+AS) showed deficits in all basic numerical skills, calculation, working memory, and sustained attention. Children with AS (AS, DD+AS) displayed more selective difficulties in dot enumeration, subtraction, verbal working memory, and processing speed. Also, they generally performed more poorly in neurocognitive measures of attention, especially alertness. Children with DD+AS mostly showed an additive combination of the deficits associated with DD-only and A_Sonly, except for subtraction tasks, in which they were less impaired than expected. DD and AS appear to be related to largely distinct patterns of cognitive deficits, which are present in combination in children with DD+AS.

Measurement and analysis of time-domain characteristics of corona-generated radio interference from a single positive corona source

NASA Astrophysics Data System (ADS)

Li, Xuebao; Li, Dayong; Chen, Bo; Cui, Xiang; Lu, Tiebing; Li, Yinfei

2018-04-01

The corona-generated electromagnetic interference commonly known as radio interference (RI) has become a limiting factor for the design of high voltage direct current transmission lines. In this paper, a time-domain measurement system is developed to measure the time-domain characteristics of corona-generated RI from a single corona source under a positive corona source. In the experiments, the corona current pulses are synchronously measured through coupling capacitors. The one-to-one relationship between the corona current pulse and measured RI voltage pulse is observed. The statistical characteristics of pulse parameters are analyzed, and the correlations between the corona current pulse and RI voltage pulse in the time-domain and frequency-domain are analyzed. Depending on the measured corona current pulses, the time-domain waveform of corona-generated RI is calculated on the basis of the propagation model of corona current on the conductor, the dipolar model for electric field calculation, and the antenna model for inducing voltage calculation. The well matched results between measured and simulated waveforms of RI voltage can show the validity of the measurement and calculation method presented in this paper, which also further show the close correlation between corona current and corona-generated RI.

Dimer formation of perylene: An ultracold spectroscopic and computational study

NASA Astrophysics Data System (ADS)

Birer, Ö.; Yurtsever, E.

2015-10-01

The electronic spectra of perylene inside helium nanodroplets recorded by the depletion method are presented. The results show two broad peaks in addition to sharp monomer vibronic transitions due to dimer formation. In order to understand the details of the spectra, first the dimer formation is studied by DFT and SCS-MP2 calculations and then the electronic spectra are calculated at the minima of the potential energy surface (PES). Theoretical calculations show that there are two low-lying energetically degenerate dimer structures; namely a parallel displaced one and a rotated stacked one. PES around these minima is very flat with a number of local minima at higher energies which at the experimental temperatures cannot be populated. Even though thermodynamically these two structures are equally populated, dynamical considerations point out that in helium droplet the parallel displaced geometry is encouraged by the natural alignment of the molecules due to the acquired angular momentum following the pick-up process. The calculated spectrum of the parallel displaced geometry predicts the positions of the dimer transitions within 30 nm of the experimental spectrum. Furthermore, the difference between the two dimer transitions is accurately predicted to be about 25 nm while the experimental difference was about 20 nm. Such a small difference could only be detected due to the ultracold conditions helium nanodroplets provided.

Effects of target fragmentation on evaluation of LET spectra from space radiations: implications for space radiation protection studies

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.; Shinn, J. L.; Badavi, F. F.; Badhwar, G. D.

1996-01-01

We present calculations of linear energy transfer (LET) spectra in low earth orbit from galactic cosmic rays and trapped protons using the HZETRN/BRYNTRN computer code. The emphasis of our calculations is on the analysis of the effects of secondary nuclei produced through target fragmentation in the spacecraft shield or detectors. Recent improvements in the HZETRN/BRYNTRN radiation transport computer code are described. Calculations show that at large values of LET (> 100 keV/micrometer) the LET spectra seen in free space and low earth orbit (LEO) are dominated by target fragments and not the primary nuclei. Although the evaluation of microdosimetric spectra is not considered here, calculations of LET spectra support that the large lineal energy (y) events are dominated by the target fragments. Finally, we discuss the situation for interplanetary exposures to galactic cosmic rays and show that current radiation transport codes predict that in the region of high LET values the LET spectra at significant shield depths (> 10 g/cm2 of Al) is greatly modified by target fragments. These results suggest that studies of track structure and biological response of space radiation should place emphasis on short tracks of medium charge fragments produced in the human body by high energy protons and neutrons.

A general formalism for phase space calculations

NASA Technical Reports Server (NTRS)

Norbury, John W.; Deutchman, Philip A.; Townsend, Lawrence W.; Cucinotta, Francis A.

1988-01-01

General formulas for calculating the interactions of galactic cosmic rays with target nuclei are presented. Methods for calculating the appropriate normalization volume elements and phase space factors are presented. Particular emphasis is placed on obtaining correct phase space factors for 2-, and 3-body final states. Calculations for both Lorentz-invariant and noninvariant phase space are presented.

Coordination analysis of players' distribution in football using cross-correlation and vector coding techniques.

PubMed

Moura, Felipe Arruda; van Emmerik, Richard E A; Santana, Juliana Exel; Martins, Luiz Eduardo Barreto; Barros, Ricardo Machado Leite de; Cunha, Sergio Augusto

2016-12-01

The purpose of this study was to investigate the coordination between teams spread during football matches using cross-correlation and vector coding techniques. Using a video-based tracking system, we obtained the trajectories of 257 players during 10 matches. Team spread was calculated as functions of time. For a general coordination description, we calculated the cross-correlation between the signals. Vector coding was used to identify the coordination patterns between teams during offensive sequences that ended in shots on goal or defensive tackles. Cross-correlation showed that opponent teams have a tendency to present in-phase coordination, with a short time lag. During offensive sequences, vector coding results showed that, although in-phase coordination dominated, other patterns were observed. We verified that during the early stages, offensive sequences ending in shots on goal present greater anti-phase and attacking team phase periods, compared to sequences ending in tackles. Results suggest that the attacking team may seek to present a contrary behaviour of its opponent (or may lead the adversary behaviour) in the beginning of the attacking play, regarding to the distribution strategy, to increase the chances of a shot on goal. The techniques allowed detecting the coordination patterns between teams, providing additional information about football dynamics and players' interaction.

Quality assessment of butter cookies applying multispectral imaging

PubMed Central

Andresen, Mette S; Dissing, Bjørn S; Løje, Hanne

2013-01-01

A method for characterization of butter cookie quality by assessing the surface browning and water content using multispectral images is presented. Based on evaluations of the browning of butter cookies, cookies were manually divided into groups. From this categorization, reference values were calculated for a statistical prediction model correlating multispectral images with a browning score. The browning score is calculated as a function of oven temperature and baking time. It is presented as a quadratic response surface. The investigated process window was the intervals 4–16 min and 160–200°C in a forced convection electrically heated oven. In addition to the browning score, a model for predicting the average water content based on the same images is presented. This shows how multispectral images of butter cookies may be used for the assessment of different quality parameters. Statistical analysis showed that the most significant wavelengths for browning predictions were in the interval 400–700 nm and the wavelengths significant for water prediction were primarily located in the near-infrared spectrum. The water prediction model was found to correctly estimate the average water content with an absolute error of 0.22%. From the images it was also possible to follow the browning and drying propagation from the cookie edge toward the center. PMID:24804036

Receive-Noise Analysis of Capacitive Micromachined Ultrasonic Transducers.

PubMed

Bozkurt, Ayhan; Yaralioglu, G Goksenin

2016-11-01

This paper presents an analysis of thermal (Johnson) noise received from the radiation medium by otherwise noiseless capacitive micromachined ultrasonic transducer (CMUT) membranes operating in their fundamental resonance mode. Determination of thermal noise received by multiple numbers of transducers or a transducer array requires the assessment of cross-coupling through the radiation medium, as well as the self-radiation impedance of the individual transducer. We show that the total thermal noise received by the cells of a CMUT has insignificant correlation, and is independent of the radiation impedance, but is only determined by the mass of each membrane and the electromechanical transformer ratio. The proof is based on the analytical derivations for a simple transducer with two cells, and extended to transducers with numerous cells using circuit simulators. We used a first-order model, which incorporates the fundamental resonance of the CMUT. Noise power is calculated by integrating over the entire spectrum; hence, the presented figures are an upper bound for the noise. The presented analyses are valid for a transimpedance amplifier in the receive path. We use the analysis results to calculate the minimum detectable pressure of a CMUT. We also provide an analysis based on the experimental data to show that output noise power is limited by and comparable to the theoretical upper limit.

Numerical analysis of the effect of turbulence transition on the hemodynamic parameters in human coronary arteries.

PubMed

Mahalingam, Arun; Gawandalkar, Udhav Ulhas; Kini, Girish; Buradi, Abdulrajak; Araki, Tadashi; Ikeda, Nobutaka; Nicolaides, Andrew; Laird, John R; Saba, Luca; Suri, Jasjit S

2016-06-01

Local hemodynamics plays an important role in atherogenesis and the progression of coronary atherosclerosis disease (CAD). The primary biological effect due to blood turbulence is the change in wall shear stress (WSS) on the endothelial cell membrane, while the local oscillatory nature of the blood flow affects the physiological changes in the coronary artery. In coronary arteries, the blood flow Reynolds number ranges from few tens to several hundreds and hence it is generally assumed to be laminar while calculating the WSS calculations. However, the pulsatile blood flow through coronary arteries under stenotic condition could result in transition from laminar to turbulent flow condition. In the present work, the onset of turbulent transition during pulsatile flow through coronary arteries for varying degree of stenosis (i.e., 0%, 30%, 50% and 70%) is quantitatively analyzed by calculating the turbulent parameters distal to the stenosis. Also, the effect of turbulence transition on hemodynamic parameters such as WSS and oscillatory shear index (OSI) for varying degree of stenosis is quantified. The validated transitional shear stress transport (SST) k-ω model used in the present investigation is the best suited Reynolds averaged Navier-Stokes turbulence model to capture the turbulent transition. The arterial wall is assumed to be rigid and the dynamic curvature effect due to myocardial contraction on the blood flow has been neglected. Our observations shows that for stenosis 50% and above, the WSSavg, WSSmax and OSI calculated using turbulence model deviates from laminar by more than 10% and the flow disturbances seems to significantly increase only after 70% stenosis. Our model shows reliability and completely validated. Blood flow through stenosed coronary arteries seems to be turbulent in nature for area stenosis above 70% and the transition to turbulent flow begins from 50% stenosis.

An approach to calculating metal particle detection in lubrication oil based on a micro inductive sensor

NASA Astrophysics Data System (ADS)

Wu, Yu; Zhang, Hongpeng

2017-12-01

A new microfluidic chip is presented to enhance the sensitivity of a micro inductive sensor, and an approach to coil inductance change calculation is introduced for metal particle detection in lubrication oil. Electromagnetic knowledge is used to establish a mathematical model of an inductive sensor for metal particle detection, and the analytic expression of coil inductance change is obtained by a magnetic vector potential. Experimental verification is carried out. The results show that copper particles 50-52 µm in diameter have been detected; the relative errors between the theoretical and experimental values are 7.68% and 10.02% at particle diameters of 108-110 µm and 50-52 µm, respectively. The approach presented here can provide a theoretical basis for an inductive sensor in metal particle detection in oil and other areas of application.

Fission fragment angular distributions in the reactions {sup 16}O+{sup 188}Os and {sup 28}Si+{sup 176}Yb

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

Tripathi, R.; Sudarshan, K.; Sharma, S. K.

2009-06-15

Fission fragment angular distributions have been measured in the reactions {sup 16}O+{sup 188}Os and {sup 28}Si+{sup 176}Yb to investigate the contribution from noncompound nucleus fission. Parameters for statistical model calculations were fixed using fission cross section data in the {sup 16}O+{sup 188}Os reaction. Experimental anisotropies were in reasonable agreement with those calculated using the statistical saddle point model for both reactions. The present results are also consistent with those of mass distribution studies in the fission of {sup 202}Po, formed in the reactions with varying entrance channel mass asymmetry. However, the present studies do not show a large fusion hindrancemore » as reported in the pre-actinide region based on the measurement of evaporation residue cross section.« less

Algebraic model checking for Boolean gene regulatory networks.

PubMed

Tran, Quoc-Nam

2011-01-01

We present a computational method in which modular and Groebner bases (GB) computation in Boolean rings are used for solving problems in Boolean gene regulatory networks (BN). In contrast to other known algebraic approaches, the degree of intermediate polynomials during the calculation of Groebner bases using our method will never grow resulting in a significant improvement in running time and memory space consumption. We also show how calculation in temporal logic for model checking can be done by means of our direct and efficient Groebner basis computation in Boolean rings. We present our experimental results in finding attractors and control strategies of Boolean networks to illustrate our theoretical arguments. The results are promising. Our algebraic approach is more efficient than the state-of-the-art model checker NuSMV on BNs. More importantly, our approach finds all solutions for the BN problems.

Parameterization of the Van Hove dynamic self-scattering law Ss(Q,omega)

NASA Astrophysics Data System (ADS)

Zetterstrom, P.

In this paper we present a model of the Van Hove dynamic scattering law SME(Q, omega) based on the maximum entropy principle which is developed for the first time. The model is aimed to be used in the calculation of inelastic corrections to neutron diffraction data. The model is constrained by the first and second frequency moments and detailed balance, but can be expanded to an arbitrary number of frequency moments. The second moment can be varied by an effective temperature to account for the kinetic energy of the atoms. The results are compared with a diffusion model of the scattering law. Finally some calculations of the inelastic self-scattering for a time-of-flight diffractometer are presented. From this we show that the inelastic self-scattering is very sensitive to the details of the dynamic scattering law.

Renal blood flow using arterial spin labelling MRI and calculated filtration fraction in healthy adult kidney donors Pre-nephrectomy and post-nephrectomy.

PubMed

Cutajar, Marica; Hilton, Rachel; Olsburgh, Jonathon; Marks, Stephen D; Thomas, David L; Banks, Tina; Clark, Christopher A; Gordon, Isky

2015-08-01

Renal plasma flow (RPF) (derived from renal blood flow, RBF) and glomerular filtration rate (GFR) allow the determination of the filtration fraction (FF), which may have a role as a non-invasive renal biomarker. This is a hypothesis-generating pilot study assessing the effect of nephrectomy on renal function in healthy kidney donors. Eight living kidney donors underwent arterial spin labelling (ASL) magnetic resonance imaging (MRI) and GFR measurement prior to and 1 year after nephrectomy. Chromium-51 labelled ethylenediamine tetraacetic acid ((51)Cr-EDTA) with multi-blood sampling was undertaken and GFR calculated. The RBF and GFR obtained were used to calculate FF. All donors showed an increase in single kidney GFR of 24 - 75 %, and all but two showed an increase in FF (-7 to +52 %) after nephrectomy. The increase in RBF, and hence RPF, post-nephrectomy was not as great as the increase in GFR in seven out of eight donors. As with any pilot study, the small number of donors and their relatively narrow age range are potential limiting factors. The ability to measure RBF, and hence RPF, non-invasively, coupled with GFR measurement, allows calculation of FF, a biomarker that might provide a sensitive indicator of loss of renal reserve in potential donors. • Non-invasive MRI measured renal blood flow and calculated renal plasma flow. • Effect of nephrectomy on blood flow and filtration in donors is presented. • Calculated filtration fraction may be a useful new kidney biomarker.

The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

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

Myint, P. C.; Hao, Y.; Firoozabadi, A.

2015-03-27

Thermodynamic property calculations of mixtures containing carbon dioxide (CO 2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO 2 activity coefficient model by Duanmore » and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO 2, pure water, and both CO 2-rich and aqueous (H 2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO 2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H 2O-CO 2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.« less

Implementation of equivalent domain integral method in the two-dimensional analysis of mixed mode problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Shivakumar, K. N.

1989-01-01

An equivalent domain integral (EDI) method for calculating J-intergrals for two-dimensional cracked elastic bodies is presented. The details of the method and its implementation are presented for isoparametric elements. The total and product integrals consist of the sum of an area of domain integral and line integrals on the crack faces. The line integrals vanish only when the crack faces are traction free and the loading is either pure mode 1 or pure mode 2 or a combination of both with only the square-root singular term in the stress field. The EDI method gave accurate values of the J-integrals for two mode I and two mixed mode problems. Numerical studies showed that domains consisting of one layer of elements are sufficient to obtain accurate J-integral values. Two procedures for separating the individual modes from the domain integrals are presented. The procedure that uses the symmetric and antisymmetric components of the stress and displacement fields to calculate the individual modes gave accurate values of the integrals for all problems analyzed. The EDI method when applied to a problem of an interface crack in two different materials showed that the mode 1 and mode 2 components are domain dependent while the total integral is not. This behavior is caused by the presence of the oscillatory part of the singularity in bimaterial crack problems. The EDI method, thus, shows behavior similar to the virtual crack closure method for bimaterial problems.

New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.

PubMed

Kaliman, Ilya A; Krylov, Anna I

2017-04-30

A new hardware-agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand-alone open-source code libxm. This code is also integrated with general tensor library libtensor and with the Q-Chem quantum-chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block-tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)-enabled calculations without modifications of higher-level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all-electron coupled-cluster and equation-of-motion coupled-cluster calculations with single and double substitutions (CCSD and EOM-CCSD) with over 1000 basis functions on a single quad-GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O(N 6 ), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Dirac R-matrix calculations of photoionization cross sections of Ni XII and atomic structure data of Ni XIII

NASA Astrophysics Data System (ADS)

Nazir, R. T.; Bari, M. A.; Bilal, M.; Sardar, S.; Nasim, M. H.; Salahuddin, M.

2017-02-01

We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s23p5 (^2P^o3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s23p4, 3s3p5, 3p6, 3s23p33d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.

Total absorption γ -ray spectroscopy of the β -delayed neutron emitters Br 87 , Br 88 , and Rb 94

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

Valencia, E.; Tain, J. L.; Algora, A.

2017-02-01

We investigate the decay of Br-87,Br-88 and Rb-94 using total absorption gamma-ray spectroscopy. These important fission products are beta-delayed neutron emitters. Our data show considerable beta gamma intensity, so far unobserved in high-resolution gamma-ray spectroscopy, from states at high excitation energy. We also find significant differences with the beta intensity that can be deduced from existing measurements of the beta spectrum. We evaluate the impact of the present data on reactor decay heat using summation calculations. Although the effect is relatively small it helps to reduce the discrepancy between calculations and integral measurements of the photon component for U-235 fissionmore » at cooling times in the range 1-100 s. We also use summation calculations to evaluate the impact of present data on reactor antineutrino spectra. We find a significant effect at antineutrino energies in the range of 5 to 9 MeV. In addition, we observe an unexpected strong probability for. emission from neutron unbound states populated in the daughter nucleus. The. branching is compared to Hauser-Feshbach calculations, which allow one to explain the large value for bromine isotopes as due to nuclear structure. However the branching for Rb-94, although much smaller, hints of the need to increase the radiative width gamma by one order of magnitude. This increase in gamma would lead to a similar increase in the calculated (n, gamma) cross section for this very neutron-rich nucleus with a potential impact on r process abundance calculations.« less

Effect of (Mn,Cr) co-doping on structural, electronic and magnetic properties of zinc oxide by first-principles studies

NASA Astrophysics Data System (ADS)

Aimouch, D. E.; Meskine, S.; Boukortt, A.; Zaoui, A.

2018-04-01

In this study, structural, electronic and magnetic properties of Mn doped (ZnO:Mn) and (Mn,Cr) co-doped zinc oxide (ZnO:(Mn,Cr)) have been calculated with the FP-LAPW method by using the LSDA and LSDA+U approximations. Going through three configurations of Mn,Cr co-doped ZnO corresponding to three different distances between manganese and chromium, we have analyzed that ZnO:(Mn,Cr) system is more stable in its preferred configuration2. The lattice constant of undoped ZnO that has been calculated in this study is in a good agreement with the experimental and theoretical values. It was found to be increased by doping with Mn or (Mn,Cr) impurities. The band structure calculations showed the metallic character of Mn doped and Mn,Cr co-doped ZnO. As results, by using LSDA+U (U = 6eV), we show the half-metallic character of ZnO:Mn and ZnO:Mn,Cr. We present the calculated exchange couplings d-d of Mn doped ZnO which is in a good agreement with the former FPLO calculation data and the magnetization step measurement of the experimental work. The magnetic coupling between neighboring Mn impurities in ZnO is found to be antiferromagnetic. In the case of (Mn,Cr) co-doped ZnO, the magnetic coupling between Mn and Cr impurities is found to be antiferromagnetic for configuration1 and 3, and ferromagnetic for configuration2. Thus, the ferromagnetic coupling is weak in ZnO:Mn. Chromium co-doping greatly enhance the ferromagnetism, especially when using configuration2. At last, we present the 2D and 3D spin-density distribution of ZnO:Mn and ZnO:(Mn,Cr) where the ferromagnetic state in ZnO:(Mn,Cr) comes from the strong p-d and d-d interactions between 2p-O, 3d-Mn and 3d-Cr electrons. The results of our calculations suggest that the co-doping ZnO(Mn, Cr) can be among DMS behavior for spintronic applications.

Introduction of a method for presenting health-based impacts of the emission from products, based on emission measurements of materials used in manufacturing of the products

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

Jørgensen, Rikke Bramming, E-mail: rikke.jorgensen@iot.ntnu.no

A method for presenting the health impact of emissions from furniture is introduced, which could be used in the context of environmental product declarations. The health impact is described by the negative indoor air quality potential, the carcinogenic potential, the mutagenic and reprotoxic potential, the allergenic potential, and the toxicological potential. An experimental study of emissions from four pieces of furniture is performed by testing both the materials used for production of the furniture and the complete piece of furniture, in order to compare the results gained by adding emissions of material with results gained from testing the finished piecemore » of furniture. Calculating the emission from a product based on the emission from materials used in the manufacture of the product is a new idea. The relation between calculated results and measured results from the same products differ between the four pieces of furniture tested. Large differences between measured and calculated values are seen for leather products. More knowledge is needed to understand why these differences arise. Testing materials allows us to compare different suppliers of the same material. Four different foams and three different timber materials are tested, and the results vary between materials of the same type. If the manufacturer possesses this type of knowledge of the materials from the subcontractors it could be used as a selection criterion according to production of low emission products. -- Highlights: • A method for presenting health impact of emissions is introduced. • An experimental study of emissions from four pieces of furniture is performed. • Health impact is calculated based on sum of contribution from the materials used. • Calculated health impact is compared to health impact of the manufactured product. • The results show that health impact could be useful in product development and for presentation in EPDs.« less

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

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

Tripathi, Madhvendra Nath, E-mail: ommadhav27@gmail.com

2015-06-24

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In{sub 32-x}Sn{sub x}O{sub 48+x/2}; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom ofmore » conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.« less

SU-E-T-800: Verification of Acurose XB Dose Calculation Algorithm at Air Cavity-Tissue Interface Using Film Measurement for Small Fields of 6-MV Flattening Filter-Free Beams

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

Kang, S; Suh, T; Chung, J

2015-06-15

Purpose: To verify the dose accuracy of Acuros XB (AXB) dose calculation algorithm at air-tissue interface using inhomogeneous phantom for 6-MV flattening filter-free (FFF) beams. Methods: An inhomogeneous phantom included air cavity was manufactured for verifying dose accuracy at the air-tissue interface. The phantom was composed with 1 and 3 cm thickness of air cavity. To evaluate the central axis doses (CAD) and dose profiles of the interface, the dose calculations were performed for 3 × 3 and 4 × 4 cm{sup 2} fields of 6 MV FFF beams with AAA and AXB in Eclipse treatment plainning system. Measurements inmore » this region were performed with Gafchromic film. The root mean square errors (RMSE) were analyzed with calculated and measured dose profile. Dose profiles were divided into inner-dose profile (>80%) and penumbra (20% to 80%) region for evaluating RMSE. To quantify the distribution difference, gamma evaluation was used and determined the agreement with 3%/3mm criteria. Results: The percentage differences (%Diffs) between measured and calculated CAD in the interface, AXB shows more agreement than AAA. The %Diffs were increased with increasing the thickness of air cavity size and it is similar for both algorithms. In RMSEs of inner-profile, AXB was more accurate than AAA. The difference was up to 6 times due to overestimation by AAA. RMSEs of penumbra appeared to high difference for increasing the measurement depth. Gamma agreement also presented that the passing rates decreased in penumbra. Conclusion: This study demonstrated that the dose calculation with AXB shows more accurate than with AAA for the air-tissue interface. The 2D dose distributions with AXB for both inner-profile and penumbra showed better agreement than with AAA relative to variation of the measurement depths and air cavity sizes.« less

Development of a software package for solid-angle calculations using the Monte Carlo method

NASA Astrophysics Data System (ADS)

Zhang, Jie; Chen, Xiulian; Zhang, Changsheng; Li, Gang; Xu, Jiayun; Sun, Guangai

2014-02-01

Solid-angle calculations play an important role in the absolute calibration of radioactivity measurement systems and in the determination of the activity of radioactive sources, which are often complicated. In the present paper, a software package is developed to provide a convenient tool for solid-angle calculations in nuclear physics. The proposed software calculates solid angles using the Monte Carlo method, in which a new type of variance reduction technique was integrated. The package, developed under the environment of Microsoft Foundation Classes (MFC) in Microsoft Visual C++, has a graphical user interface, in which, the visualization function is integrated in conjunction with OpenGL. One advantage of the proposed software package is that it can calculate the solid angle subtended by a detector with different geometric shapes (e.g., cylinder, square prism, regular triangular prism or regular hexagonal prism) to a point, circular or cylindrical source without any difficulty. The results obtained from the proposed software package were compared with those obtained from previous studies and calculated using Geant4. It shows that the proposed software package can produce accurate solid-angle values with a greater computation speed than Geant4.

A hypersonic aeroheating calculation method based on inviscid outer edge of boundary layer parameters

NASA Astrophysics Data System (ADS)

Meng, ZhuXuan; Fan, Hu; Peng, Ke; Zhang, WeiHua; Yang, HuiXin

2016-12-01

This article presents a rapid and accurate aeroheating calculation method for hypersonic vehicles. The main innovation is combining accurate of numerical method with efficient of engineering method, which makes aeroheating simulation more precise and faster. Based on the Prandtl boundary layer theory, the entire flow field is divided into inviscid and viscid flow at the outer edge of the boundary layer. The parameters at the outer edge of the boundary layer are numerically calculated from assuming inviscid flow. The thermodynamic parameters of constant-volume specific heat, constant-pressure specific heat and the specific heat ratio are calculated, the streamlines on the vehicle surface are derived and the heat flux is then obtained. The results of the double cone show that at the 0° and 10° angle of attack, the method of aeroheating calculation based on inviscid outer edge of boundary layer parameters reproduces the experimental data better than the engineering method. Also the proposed simulation results of the flight vehicle reproduce the viscid numerical results well. Hence, this method provides a promising way to overcome the high cost of numerical calculation and improves the precision.

Comparison of Measured Leakage Current Distributions with Calculated Damage Energy Distributions in HgCdTe

NASA Technical Reports Server (NTRS)

Marshall, C. J.; Ladbury, R.; Marshall, P. W.; Reed, R. A.; Howe, C.; Weller, B.; Mendenhall, M.; Waczynski, A.; Jordan, T. M.; Fodness, B.

2006-01-01

This paper presents a combined Monte Carlo and analytic approach to the calculation of the pixel-to-pixel distribution of proton-induced damage in a HgCdTe sensor array and compares the results to measured dark current distributions after damage by 63 MeV protons. The moments of the Coulombic, nuclear elastic and nuclear inelastic damage distribution were extracted from Monte Carlo simulations and combined to form a damage distribution using the analytic techniques first described in [I]. The calculations show that the high energy recoils from the nuclear inelastic reactions (calculated using the Monte Car10 code MCNPX [2]) produce a pronounced skewing of the damage energy distribution. The nuclear elastic component (also calculated using the MCNPX) has a negligible effect on the shape of the damage distribution. The Coulombic contribution was calculated using MRED [3,4], a Geant4 [4,5] application. The comparison with the dark current distribution strongly suggests that mechanisms which are not linearly correlated with nonionizing damage produced according to collision kinematics are responsible for the observed dark current increases. This has important implications for the process of predicting the on-orbit dark current response of the HgCdTe sensor array.

Analysis and recent advances in gamma heating measurements in MINERVE facility by using TLD and OSLD techniques

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

Amharrak, H.; Di Salvo, J.; Lyoussi, A.

2011-07-01

The objective of this study is to develop nuclear heating measurement methods in Zero Power experimental reactors. This paper presents the analysis of Thermo-Luminescent Detector (TLD) and Optically Stimulated Luminescent Detectors (OSLD) experiments in the UO{sub 2} core of the MINERVE research reactor at the CEA Cadarache. The experimental sources of uncertainties on the gamma dose have been reduced by improving the conditions, as well as the repeatability, of the calibration step for each individual TLD. The interpretation of these measurements needs to take into account calculation of cavity correction factors, related to calibration and irradiation configurations, as well asmore » neutron corrections calculations. These calculations are based on Monte Carlo simulations of neutron-gamma and gamma-electron transport coupled particles. TLD and OSLD are positioned inside aluminum pillboxes. The comparison between calculated and measured integral gamma-ray absorbed doses using TLD, shows that calculation slightly overestimates the measurement with a C/E value equal to 1.05 {+-} 5.3 % (k = 2). By using OSLD, the calculation slightly underestimates the measurement with a C/E value equal to 0.96 {+-} 7.0% (k = 2. (authors)« less

Periodicity of microfilariae of human filariasis analysed by a trigonometric method (Aikat and Das).

PubMed

Tanaka, H

1981-04-01

The microfilarial periodicity of human filariae was characterized statistically by fitting the observed change of microfilaria (mf) counts to the formula of a simple harmonic wave using two parameters, the peak hour (K) and periodicity index (D) (Sasa & Tanaka, 1972, 1974). Later Aikat and Das (1976) proposed a simple calculation method using trigonometry (A-D method) to determine the peak hour (K) and periodicity index (P). All data of microfilarial periodicity analysed previously by the method of Sasa and Tanaka (S-T method) were calculated again by the A-D method in the present study to evaluate the latter method. The results of calculations showed that P was not proportional to D and the ratios of P/D were mostly smaller than expected, especially when P or D was small in less periodic forms. The peak hour calculated by the A-D method did not differ much from that calculated by the S-T method. Goodness of fit was improved slightly by the A-K method in two thirds of analysed data. The classification of human filariae in respect of the type of periodicity was, however, changed little by the results calculated by the A-D method.

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.

Effects of Chemistry on Blunt-Body Wake Structure

NASA Technical Reports Server (NTRS)

Dogra, Virendra K.; Moss, James N.; Wilmoth, Richard G.; Taylor, Jeff C.; Hassan, H. A.

1995-01-01

Results of a numerical study are presented for hypersonic low-density flow about a 70-deg blunt cone using direct simulation Monte Carlo (DSMC) and Navier-Stokes calculations. Particular emphasis is given to the effects of chemistry on the near-wake structure and on the surface quantities and the comparison of the DSMC results with the Navier-Stokes calculations. The flow conditions simulated are those experienced by a space vehicle at an altitude of 85 km and a velocity of 7 km/s during Earth entry. A steady vortex forms in the near wake for these freestream conditions for both chemically reactive and nonreactive air gas models. The size (axial length) of the vortex for the reactive air calculations is 25% larger than that of the nonreactive air calculations. The forebody surface quantities are less sensitive to the chemistry than the base surface quantities. The presence of the afterbody has no effect on the forebody flow structure or the surface quantities. The comparisons of DSMC and Navier-Stokes calculations show good agreement for the wake structure and the forebody surface quantities.

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.

Growth, structural, thermal, dielectric and nonlinear optical properties of potassium hexachloro cadmate (IV) a novel single crystal

NASA Astrophysics Data System (ADS)

Umarani, P.; Jagannathan, K.

2018-02-01

The Potassium hexachloro cadmate (IV) (PHC) single crystal was grown from the aqueous of the solution by a controlled evaporation method. Single crystal XRD solved the structure. FTIR is used to identify the functional groups of grown crystal. The UV-Vis-NIR spectrometer was used to find out the UV cut off region and to calculate the optical band gap of the Potassium hexachloro cadmate (IV) single crystal. The EDAX spectrum has been used to identify the compounds present in title compound. The TG-DTA profile shows the thermal stability of the grown crystal of Potassium hexachloro cadmate (IV). The Vicker's hardness measurement was used to calculate the material hardness of the title compound. The dielectric loss and constant varied with frequencies and activation energy is also calculated. The solid state parameters like plasma energy, Penn gap, Fermi energy, electronic polarizability using Penn analysis and Clausius-Mossotti equation were also calculated for the title compound. The Z-scan technique is used to calculate the third order nonlinear susceptibility of a real and imaginary part.

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.

Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

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

Liu, Yuan; Ning, Chuangang, E-mail: ningcg@tsinghua.edu.cn; Collaborative Innovation Center of Quantum Matter, Beijing

2015-10-14

Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculationsmore » on Li{sup −}, C{sup −}, O{sup −}, F{sup −}, CH{sup −}, OH{sup −}, NH{sub 2}{sup −}, O{sub 2}{sup −}, and S{sub 2}{sup −} show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.« less

THE EFFECT OF GRAVITATION ON THE POLARIZATION STATE OF A LIGHT RAY

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

Ghosh, Tanay; Sen, A. K.

In the present work, detailed calculations have been carried out on the rotation of the polarization vector of an electromagnetic wave due to the presence of a gravitational field of a rotating body. This has been done using the general expression of Maxwell’s equation in curved spacetime. Considering the far-field approximation (i.e., the impact parameter is greater than the Schwarzschild radius and rotation parameter), the amount of rotation of the polarization vector as a function of impact parameter has been obtained for a rotating body (considering Kerr geometry). The present work shows that the rotation of the polarization vector cannotmore » be observed in the case of Schwarzschild geometry. This work also calculates the rotational effect when considering prograde and retrograde orbits for the light ray. Although the present work demonstrates the effect of rotation of the polarization vector, it confirms that there would be no net polarization of an electromagnetic wave due to the curved spacetime geometry in a Kerr field.« less

Calculation of Rate Spectra from Noisy Time Series Data

PubMed Central

Voelz, Vincent A.; Pande, Vijay S.

2011-01-01

As the resolution of experiments to measure folding kinetics continues to improve, it has become imperative to avoid bias that may come with fitting data to a predetermined mechanistic model. Towards this end, we present a rate spectrum approach to analyze timescales present in kinetic data. Computing rate spectra of noisy time series data via numerical discrete inverse Laplace transform is an ill-conditioned inverse problem, so a regularization procedure must be used to perform the calculation. Here, we show the results of different regularization procedures applied to noisy multi-exponential and stretched exponential time series, as well as data from time-resolved folding kinetics experiments. In each case, the rate spectrum method recapitulates the relevant distribution of timescales present in the data, with different priors on the rate amplitudes naturally corresponding to common biases toward simple phenomenological models. These results suggest an attractive alternative to the “Occam’s razor” philosophy of simply choosing models with the fewest number of relaxation rates. PMID:22095854

Feasibility study Part I - Thermal hydraulic analysis of LEU target for {sup 99}Mo production in Tajoura reactor

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

Bsebsu, F.M.; Abotweirat, F.; Elwaer, S.

2008-07-15

The Renewable Energies and Water Desalination Research Center (REWDRC), Libya, will implement the technology for {sup 99}Mo isotope production using LEU foil target, to obtain new revenue streams for the Tajoura nuclear research reactor and desiring to serve the Libyan hospitals by providing the medical radioisotopes. Design information is presented for LEU target with irradiation device and irradiation Beryllium (Be) unit in the Tajoura reactor core. Calculated results for the reactor core with LEU target at different level of power are presented for steady state and several reactivity induced accident situations. This paper will present the steady state thermal hydraulicmore » design and transient analysis of Tajoura reactor was loaded with LEU foil target for {sup 99}Mo production. The results of these calculations show that the reactor with LEU target during the several cases of transient are in safe and no problems will occur. (author)« less

Three-dimensional biofilm structure quantification.

PubMed

Beyenal, Haluk; Donovan, Conrad; Lewandowski, Zbigniew; Harkin, Gary

2004-12-01

Quantitative parameters describing biofilm physical structure have been extracted from three-dimensional confocal laser scanning microscopy images and used to compare biofilm structures, monitor biofilm development, and quantify environmental factors affecting biofilm structure. Researchers have previously used biovolume, volume to surface ratio, roughness coefficient, and mean and maximum thicknesses to compare biofilm structures. The selection of these parameters is dependent on the availability of software to perform calculations. We believe it is necessary to develop more comprehensive parameters to describe heterogeneous biofilm morphology in three dimensions. This research presents parameters describing three-dimensional biofilm heterogeneity, size, and morphology of biomass calculated from confocal laser scanning microscopy images. This study extends previous work which extracted quantitative parameters regarding morphological features from two-dimensional biofilm images to three-dimensional biofilm images. We describe two types of parameters: (1) textural parameters showing microscale heterogeneity of biofilms and (2) volumetric parameters describing size and morphology of biomass. The three-dimensional features presented are average (ADD) and maximum diffusion distances (MDD), fractal dimension, average run lengths (in X, Y and Z directions), aspect ratio, textural entropy, energy and homogeneity. We discuss the meaning of each parameter and present the calculations in detail. The developed algorithms, including automatic thresholding, are implemented in software as MATLAB programs which will be available at site prior to publication of the paper.

Gradient-induced Longitudinal Relaxation of Hyperpolarized Noble Gases in the Fringe Fields of Superconducting Magnets Used for Magnetic Resonance

PubMed Central

Zheng, Wangzhi; Cleveland, Zackary I.; Möller, Harald E.; Driehuys, Bastiaan

2010-01-01

When hyperpolarized noble gases are brought into the bore of a superconducting magnet for magnetic resonance imaging (MRI) or spectroscopy studies, the gases must pass through substantial field gradients, which can cause rapid longitudinal relaxation. In this communication, we present a means of calculating this spatially dependent relaxation rate in the fringe field of typical magnets. We then compare these predictions to experimental measurements of 3He relaxation at various positions near a medium-bore 2-T small animal MRI system. The calculated and measured relaxation rates on the central axis of the magnet agree well and show a maximum 3He relaxation rate of 3.83 × 10−3 s−1 (T1 = 4.4 min) at a distance of 47 cm from the magnet isocenter. We also show that if this magnet were self-shielded, its minimum T1 would drop to 1.2 min. In contrast, a typical self-shielded 1.5-T clinical MRI scanner will induce a minimum on-axis T1 of 12 min. Additionally, we show that the cylindrically symmetric fields of these magnets enable gradient-induced relaxation to be calculated using only knowledge of the on-axis longitudinal field, which can either be measured directly or calculated from a simple field model. Thus, while most MRI magnets employ complex and proprietary current configurations, we show that their fringe fields and the resulting gradient induced relaxation are well approximated by simple solenoid models. Finally, our modeling also demonstrates that relaxation rates can increase by nearly an order of magnitude at radial distances equivalent to the solenoid radius. PMID:21134771

Gradient-induced longitudinal relaxation of hyperpolarized noble gases in the fringe fields of superconducting magnets used for magnetic resonance.

PubMed

Zheng, Wangzhi; Cleveland, Zackary I; Möller, Harald E; Driehuys, Bastiaan

2011-02-01

When hyperpolarized noble gases are brought into the bore of a superconducting magnet for magnetic resonance imaging (MRI) or spectroscopy studies, the gases must pass through substantial field gradients, which can cause rapid longitudinal relaxation. In this communication, we present a means of calculating this spatially dependent relaxation rate in the fringe field of typical magnets. We then compare these predictions to experimental measurements of (3)He relaxation at various positions near a medium-bore 2-T small animal MRI system. The calculated and measured relaxation rates on the central axis of the magnet agree well and show a maximum (3)He relaxation rate of 3.83×10(-3) s(-1) (T(1)=4.4 min) at a distance of 47 cm from the magnet isocenter. We also show that if this magnet were self-shielded, its minimum T(1) would drop to 1.2 min. In contrast, a typical self-shielded 1.5-T clinical MRI scanner will induce a minimum on-axis T(1) of 12 min. Additionally, we show that the cylindrically symmetric fields of these magnets enable gradient-induced relaxation to be calculated using only knowledge of the on-axis longitudinal field, which can either be measured directly or calculated from a simple field model. Thus, while most MRI magnets employ complex and proprietary current configurations, we show that their fringe fields and the resulting gradient-induced relaxation are well approximated by simple solenoid models. Finally, our modeling also demonstrates that relaxation rates can increase by nearly an order of magnitude at radial distances equivalent to the solenoid radius. Copyright © 2010 Elsevier Inc. All rights reserved.

Geochemistry of some rare earth elements in groundwater, Vierlingsbeek, The Netherlands.

PubMed

Janssen, René P T; Verweij, Wilko

2003-03-01

Groundwater samples were taken from seven bore holes at depths ranging from 2 to 41m nearby drinking water pumping station Vierlingsbeek, The Netherlands and analysed for Y, La, Ce, Pr, Nd, Sm and Eu. Shale-normalized patterns were generally flat and showed that the observed rare earth elements (REE) were probably of natural origin. In the shallow groundwaters the REEs were light REE (LREE) enriched, probably caused by binding of LREEs to colloids. To improve understanding of the behaviour of the REE, two approaches were used: calculations of the speciation and a statistical approach. For the speciation calculations, complexation and precipitation reactions including inorganic and dissolved organic carbon (DOC) compounds, were taken into account. The REE speciation showed REE(3+), REE(SO(4))(+), REE(CO(3))(+) and REE(DOC) being the major species. Dissolution of pure REE precipitates and REE-enriched solid phases did not account for the observed REEs in groundwater. Regulation of REE concentrations by adsorption-desorption processes to Fe(III)(OH)(3) and Al(OH)(3) minerals, which were calculated to be present in nearly all groundwaters, is a probable explanation. The statistical approach (multiple linear regression) showed that pH is by far the most significant groundwater characteristic which contributes to the variation in REE concentrations. Also DOC, SO(4), Fe and Al contributed significantly, although to a much lesser extent, to the variation in REE concentrations. This is in line with the calculated REE-species in solution and REE-adsorption to iron and aluminium (hydr)oxides. Regression equations including only pH, were derived to predict REE concentrations in groundwater. External validation showed that these regression equations were reasonably successful to predict REE concentrations of groundwater of another drinking water pumping station in quite different region of The Netherlands.

Electronic topological transitions in the AgPd system

NASA Astrophysics Data System (ADS)

Skorodumova, N. V.; Simak, S. I.; Smirnova, E. A.; Vekilov, Yu. Kh.

1995-02-01

“First-principles” LMTO-CPA calculations of the Fermi surfaces and thermodynamic properties of AgPd random alloys are presented. We show that there are at least four electronic topological transitions (ETT) in the system. The changes of the Fermi surface topology lead to the appearance of peculiarities in the concentration dependence of the thermodynamic (ground state) properties.

Network-Oriented Approach to Distributed Generation Planning

NASA Astrophysics Data System (ADS)

Kochukov, O.; Mutule, A.

2017-06-01

The main objective of the paper is to present an innovative complex approach to distributed generation planning and show the advantages over existing methods. The approach will be most suitable for DNOs and authorities and has specific calculation targets to support the decision-making process. The method can be used for complex distribution networks with different arrangement and legal base.

Solution of the Schrodinger Equation for a Diatomic Oscillator Using Linear Algebra: An Undergraduate Computational Experiment

ERIC Educational Resources Information Center

Gasyna, Zbigniew L.

2008-01-01

Computational experiment is proposed in which a linear algebra method is applied to the solution of the Schrodinger equation for a diatomic oscillator. Calculations of the vibration-rotation spectrum for the HCl molecule are presented and the results show excellent agreement with experimental data. (Contains 1 table and 1 figure.)

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

Macek, Joseph H; Sternberg, James; Ovchinnikov, Serguei Yurevich

Deep minima in He(e,2e)He{sup +} triply differential cross sections are traced to vortices in atomic wave functions. Such vortices have been predicted earlier, but the present calculations show that they have also been observed experimentally, although not recognized as vortices. Their observation in (e,2e) measurements shows that vortices play an important role in electron correlations related to the transfer of angular momentum between incident and ejected electrons. The vortices significantly extend the list of known features that summarize the general picture of electron correlations in impact ionization.

Impact of cool storage air-conditioning in commercial sector on power system operation in Thailand

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

Surapong, C.; Bundit, L.

The results are presented from an investigation into the potential application for cool storage air-conditioning, and the resultant beneficial impact on power system operation in Thailand is discussed. Field assessment through interviews with decision makers in the identified customer groups produces results that show good potential for cool storage application. Results from a computer program used to calculate power production cost and other characteristics show that substantial benefits would also accrue to the generating utility.

Modal method for Second Harmonic Generation in nanostructures

NASA Astrophysics Data System (ADS)

Héron, S.; Pardo, F.; Bouchon, P.; Pelouard, J.-L.; Haïdar, R.

2015-05-01

Nanophotonic devices show interesting features for nonlinear response enhancement but numerical tools are mandatory to fully determine their behaviour. To address this need, we present a numerical modal method dedicated to nonlinear optics calculations under the undepleted pump approximation. It is brie y explained in the frame of Second Harmonic Generation for both plane waves and focused beams. The nonlinear behaviour of selected nanostructures is then investigated to show comparison with existing analytical results and study the convergence of the code.

SpecBit, DecayBit and PrecisionBit: GAMBIT modules for computing mass spectra, particle decay rates and precision observables

NASA Astrophysics Data System (ADS)

Athron, Peter; Balázs, Csaba; Dal, Lars A.; Edsjö, Joakim; Farmer, Ben; Gonzalo, Tomás E.; Kvellestad, Anders; McKay, James; Putze, Antje; Rogan, Chris; Scott, Pat; Weniger, Christoph; White, Martin

2018-01-01

We present the GAMBIT modules SpecBit, DecayBit and PrecisionBit. Together they provide a new framework for linking publicly available spectrum generators, decay codes and other precision observable calculations in a physically and statistically consistent manner. This allows users to automatically run various combinations of existing codes as if they are a single package. The modular design allows software packages fulfilling the same role to be exchanged freely at runtime, with the results presented in a common format that can easily be passed to downstream dark matter, collider and flavour codes. These modules constitute an essential part of the broader GAMBIT framework, a major new software package for performing global fits. In this paper we present the observable calculations, data, and likelihood functions implemented in the three modules, as well as the conventions and assumptions used in interfacing them with external codes. We also present 3-BIT-HIT, a command-line utility for computing mass spectra, couplings, decays and precision observables in the MSSM, which shows how the three modules can easily be used independently of GAMBIT.

The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations.

PubMed

Rimola, Albert; Ugliengo, Piero

2009-04-14

The reaction of glycine (Gly) with a strained (SiO)(2) four-membered ring defect (D2) at the surface of an interstellar silica grain dust has been studied at ONIOM2[B3LYP/6-31+G(d,p):MNDO] level within a cluster approach in the context of hypothetical reactions occurring in the interstellar medium. The D2 opens up exothermically for reaction with Gly (Delta(r)U(0)=-26.3 kcal mol(-1)) to give a surface mixed anhydride S(surf)-O-C([double bond, length as m-dash]O)-CH(2)NH(2) as a product. The reaction barriers, DeltaU( not equal)(0), are 0.1 and 10.4 kcal mol(-1) for reactive channels involving COOH and NH(2) as attacking groups, respectively. Calculations show the surface mixed anhydride to be rather stable under the action of interstellar processes, such as reactions with isolated H(2)O and NH(3) molecules or the exposure to cosmic rays and UV radiation. The hydrolysis of the surface mixed anhydride to release again Gly was modelled by microsolvation (from 1 to 4 H(2)O molecules) mimicking what could have happened to the interstellar dust after seeding the primordial ocean in the early Earth. Results for these calculations show that the reaction is exergonic and activated, the Delta(r)G(298) becoming more negative and the DeltaG( not equal)(298) being dramatically reduced as a function of increasing number of H(2)O molecules. The present results are relevant because they show that defects present at interstellar dust surfaces could have played a significant role in capturing, protecting and delivering essential prebiotic compounds on the early Earth.

Time evolution of a Gaussian class of quasi-distribution functions under quadratic Hamiltonian.

PubMed

Ginzburg, D; Mann, A

2014-03-10

A Lie algebraic method for propagation of the Wigner quasi-distribution function (QDF) under quadratic Hamiltonian was presented by Zoubi and Ben-Aryeh. We show that the same method can be used in order to propagate a rather general class of QDFs, which we call the "Gaussian class." This class contains as special cases the well-known Wigner, Husimi, Glauber, and Kirkwood-Rihaczek QDFs. We present some examples of the calculation of the time evolution of those functions.

Standard-resolution TOVS observations for the FIRE/SRB Wisconsin experiment region from October 9 through November 2, 1986

NASA Technical Reports Server (NTRS)

Whitlock, Charles H.; Lecroy, Stuart R.; Darnell, Wayne L.

1987-01-01

Maps and concise tables are presented which show TIROS Operational Vertical Sounder (TOVS) box centroid locations, box size, and vertical sounding products from the NOAA-6 and -9 satellites for the FIRE/SRB (First ISCCP Regional Experiment/Surface Radiation Budget) Wisconsin experiment region during October 9 through November 2, 1986. In addition to the operational standard products, relative reflectance is calculated and presented based on values from HIRS/2 Band 20 measurements.

The African and Pacific Superplume Structures Constrained by Assembly and Breakup of Pangea

NASA Astrophysics Data System (ADS)

Zhang, N.; Zhong, S.; Leng, W.; Li, Z.

2009-12-01

Seismic tomography studies indicate that the Earth’s mantle structure is characterized by African and Pacific seismically slow velocity anomalies (i.e., superplumes) and circum-Pacific seismically fast anomalies (i.e., a globally spherical harmonic degree-2 structure). McNamara and Zhong (2005) have demonstrated that the African and Pacific superplume structures result from dynamic interaction between mantle convection and surface plate motion history in the last 120 Ma. However, their models produce slightly stronger degree 3 structure than degree 2 near the CMB. Here, we construct a proxy model of plate motions for the African hemisphere for the last 450 Ma since the Early Paleozoic using the paleogeographic reconstruction of continents constrained by paleomagnetic and geological observations. Using this proxy model for plate motion history as the time-dependent surface boundary conditions for a 3-dimensional spherical model of thermochemical mantle convection, we calculate the present-day mantle structure and explore the evolution of mantle structures since the Early Paleozoic. Our model calculations reproduce well the present-day mantle structure including the African and Pacific superplumes. The power spectra of our calculated present-day temperature field shows that the strongest power occurs at degree 2 in the lower mantle while in the upper mantle the strongest power is at degree 3. The degree correlation between tomography model S20RTS and our calculated temperature field shows a high correlation at the degree 1 and degree 2 in the lower mantle while the upper mantle and the short wavelength structures do not correlate well. The summed degree correlation for the lower mantle shows a relatively good correlation for the bottom 300 km of the mantle but the correlation is significantly reduced at depth 600 km above the CMB. For the evolution of mantle structures, we focus on the evolution of the African superplume. Our results suggest that the mantle in the African hemisphere before the assembly of Pangea is predominated by the cold downwelling structure resulting from plate convergence between Gondwana and Laurussia and the cold Africa hemisphere changes to hot due to the return flows from the circum-Pangea subduction after Pangea formation. Based on our results, we suggest that the African superplume structure may be formed no earlier than ~230 Ma ago (i.e., ~100 Ma after the assembly of Pangea).

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

2012-11-01

The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

Exciton confinement in organic dendrimer quantum wells for opto-electronic applications

NASA Astrophysics Data System (ADS)

Lupton, J. M.; Samuel, I. D. W.; Burn, P. L.; Mukamel, S.

2002-01-01

Organic dendrimers are a fascinating new class of materials for opto-electronic applications. We present coupled electronic oscillator calculations on novel nanoscale conjugated dendrimers for use in organic light-emitting diodes. Strong confinement of excitations at the center of the dendrimers is observed, which accounts for the dependence of intermolecular interactions and charge transport on the degree of branching of the dendrimer. The calculated absorption spectra are in excellent agreement with the measured data and show that benzene rings are shared between excitations on the linear segments of the hyperbranched molecules. The coupled electronic oscillator approach is ideally suited to treat large dendritic molecules.

Microscopic insight into the structure of gallium isotopes

NASA Astrophysics Data System (ADS)

Verma, Preeti; Sharma, Chetan; Singh, Suram; Bharti, Arun; Khosa, S. K.

2012-07-01

Projected Shell Model technique has been applied to odd-A71-81Ga nuclei with the deformed single-particle states generated by the standard Nilsson potential. Various nuclear structure quantities have been calculated with this technique and compared with the available experimental data in the present work. The known experimental data of the yrast bands in these nuclei are persuasively described and the band diagrams obtained for these nuclei show that the yrast bands in these odd-A Ga isotopes don't belong to the single intrinsic state only but also have multi-particle states. The back-bending in moment of inertia and the electric quadrupole transitions are also calculated.

Natural convection during heat energy accumulation by substances that change their state of aggregation

NASA Astrophysics Data System (ADS)

Chukaev, A. G.; Kuks, A. M.

Heat transfer calculations are presented for a heat accumulator using the melting heat of a substance which changes its state of aggregation. It is shown that the approach adopted here makes it possible to evaluate the efficiency of using heat-storage materials in the pipe-tank system. The calculations, which allow for the effect of free convection in the liquid phase, have been made using the Boussinesq approximation. Results of a numerical experiment for NaNO3 salt show that the effect of natural convection on heat transfer is significant and that the heat flux to the material decreases as heat accumulates.

Natural convection during heat accumulation by substances with change of aggregate state

NASA Astrophysics Data System (ADS)

Chukayev, A. G.; Kuks, A. M.

1985-03-01

Heat transfer calculations are presented for a heat accumulator using the melting heat of a substance which changes its state of aggregation. It is shown that the approach adopted here makes it possible to evaluate the efficiency of using heat-storage materials in the pipe-tank system. The calculations, which allow for the effect of free convection in the liquid phase, have been made using the Boussinesq approximation. Results of a numerical experiment for NaNO3 salt show that the effect of natural convection on heat transfer is significant and that the heat flux to the material decreases as heat accumulates.

Study of hadron bundles observed in Chacaltaya two-story emulsion chamber

NASA Technical Reports Server (NTRS)

Aoki, H.

1985-01-01

The existence of hadron-rich families associated with few gamma-ray emission named Centauro and Mini-Centauro phemonena was reported. It was investigated whether these are produced by the special type of interaction different from the ordinary pion multiple production or not. The experimental results are compared with simulation calculation based on ordinary multiple pion production model. Both hadron multiplicity distribution, obtained from the present observation and the simulation calculation, show almost the same distribution which means that hadron bundles of such smaller multiplicities are considered to originate from successive interactions of surviving nucleon with the nature of multiple production during passage through the atmosphere.

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

Geodynamic risk magnitude as an objective indicator of rockburst prevention effectiveness (in terms of apatite mines in Khibiny)

NASA Astrophysics Data System (ADS)

Fedotova Panin, YuV, VI

2018-03-01

The results of the statistical retrospective analysis of the officially recorded geodynamic events in mines of Apatit Company within the Khibiny Massif are presented. The risks and aftereffects of geodynamic events have been calculated. Under discussion are the results of three calculation variants taking into account the scale of human impact on rock mass. The analysis shows that the main damage due to geodynamic events is different-degree destruction of mine workings while the remaining aftereffects account for less than ten percent. That is, the geodynamic risk in apatite mines can be identified as technological.

On the large scale structure of X-ray background sources

NASA Technical Reports Server (NTRS)

Bi, H. G.; Meszaros, A.; Meszaros, P.

1991-01-01

The large scale clustering of the sources responsible for the X-ray background is discussed, under the assumption of a discrete origin. The formalism necessary for calculating the X-ray spatial fluctuations in the most general case where the source density contrast in structures varies with redshift is developed. A comparison of this with observational limits is useful for obtaining information concerning various galaxy formation scenarios. The calculations presented show that a varying density contrast has a small impact on the expected X-ray fluctuations. This strengthens and extends previous conclusions concerning the size and comoving density of large scale structures at redshifts 0.5 between 4.0.

A decimal carry-free adder

NASA Astrophysics Data System (ADS)

Nikmehr, Hooman; Phillips, Braden; Lim, Cheng-Chew

2005-02-01

Recently, decimal arithmetic has become attractive in the financial and commercial world including banking, tax calculation, currency conversion, insurance and accounting. Although computers are still carrying out decimal calculation using software libraries and binary floating-point numbers, it is likely that in the near future, all processors will be equipped with units performing decimal operations directly on decimal operands. One critical building block for some complex decimal operations is the decimal carry-free adder. This paper discusses the mathematical framework of the addition, introduces a new signed-digit format for representing decimal numbers and presents an efficient architectural implementation. Delay estimation analysis shows that the adder offers improved performance over earlier designs.

Spectroscopic notes of Methyl Red (MR) dye.

PubMed

El-Mansy, M A M; Yahia, I S

2014-09-15

In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV. Copyright © 2014 Elsevier B.V. All rights reserved.

Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

NASA Technical Reports Server (NTRS)

Kory, Carol L.; Dayton, James A., Jr.

1997-01-01

Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

An investigation of the accuracy of the Merkel equation for evaporative cooling tower calculations. Waste heat management

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

Yadigaroglu, G.; Pastor, E.J.

1974-01-01

The exact differential equations governing heat and mass transfer and air flow in an evaporative, natural-draft cooling tower are presented. The Merkel equation is then derived starting from this exact formulation and showing all the approximations involved. The Merkel formulation lumps the sensible and the latent heat transfer together and considers a single enthalpy-difference driving force for the total heat transfer. The effect of the approximations inherent in the Merkel equation is investigated and analyzed by a series of parametric numerical calculations of cooling tower performance under various ambient conditions and load conditions.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

Magnetic field dependence of Sommerfeld coefficient and penetration depth in NdFeAsO1-XFX single crystal

NASA Astrophysics Data System (ADS)

Purohit, Geetanjali; Pattanaik, Anup; Nayak, Pratibindhya

2018-05-01

Anisotropic properties of Sommerfeld coefficient and penetration depth for single crystal NdFeAsO1-xFx has been studied by using modified phenomenological Ginzburg-Landau (GL) theory. In the above two-band superconducting system, the calculated value of Sommerfeld coefficient shows very close proximity with the experimental result as reported by Welp. Further, anisotropic ratio of penetration depth also calculated and reported for this system. The results of anisotropic properties of the above superconducting system implied that modified GL-theory in the form presented here can be applicable to the above superconducting system.

Regional-scale calculation of the LS factor using parallel processing

NASA Astrophysics Data System (ADS)

Liu, Kai; Tang, Guoan; Jiang, Ling; Zhu, A.-Xing; Yang, Jianyi; Song, Xiaodong

2015-05-01

With the increase of data resolution and the increasing application of USLE over large areas, the existing serial implementation of algorithms for computing the LS factor is becoming a bottleneck. In this paper, a parallel processing model based on message passing interface (MPI) is presented for the calculation of the LS factor, so that massive datasets at a regional scale can be processed efficiently. The parallel model contains algorithms for calculating flow direction, flow accumulation, drainage network, slope, slope length and the LS factor. According to the existence of data dependence, the algorithms are divided into local algorithms and global algorithms. Parallel strategy are designed according to the algorithm characters including the decomposition method for maintaining the integrity of the results, optimized workflow for reducing the time taken for exporting the unnecessary intermediate data and a buffer-communication-computation strategy for improving the communication efficiency. Experiments on a multi-node system show that the proposed parallel model allows efficient calculation of the LS factor at a regional scale with a massive dataset.

Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

NASA Astrophysics Data System (ADS)

Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

2017-08-01

Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.

PubMed

Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele

2013-11-14

We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.

Line-by-line transport calculations for Jupiter entry probes. [of radiative transfer

NASA Technical Reports Server (NTRS)

Arnold, J. O.; Cooper, D. M.; Park, C.; Prakash, S. G.

1979-01-01

Line-by-line calculations of the radiative transport for a condition near peak heating for entry of the Galileo probe into the Jovian atmosphere are described. The discussion includes a thorough specification of the atomic and molecular input data used in the calculations that could be useful to others working in the field. The results show that the use of spectrally averaged cross sections for diatomic absorbers such as CO and C2 in the boundary layer can lead to an underestimation (by as much as 29%) of the spectral flux at the stagnation point. On the other hand, for the turbulent region near the cone frustum on the probe, the flow tends to be optically thin, and the spectrally averaged results commonly used in coupled radiative transport-flow field calculations are in good agreement with the present line-by-line results. It is recommended that these results be taken into account in sizing the final thickness of the Galileo's heat shield.

Frequency adaptive metadynamics for the calculation of rare-event kinetics

NASA Astrophysics Data System (ADS)

Wang, Yong; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele; Lindorff-Larsen, Kresten

2018-08-01

The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in contrast to free energies, depend on the route taken. For this reason, specific enhanced sampling methods are needed to calculate long-time scale kinetics. It has recently been demonstrated that it is possible to recover kinetics through the so-called "infrequent metadynamics" simulations, where the simulations are biased in a way that minimally corrupts the dynamics of moving between metastable states. This method, however, requires the bias to be added slowly, thus hampering applications to processes with only modest separations of time scales. Here we present a frequency-adaptive strategy which bridges normal and infrequent metadynamics. We show that this strategy can improve the precision and accuracy of rate calculations at fixed computational cost and should be able to extend rate calculations for much slower kinetic processes.

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

NASA Astrophysics Data System (ADS)

Cheng, Lan; Wang, Fan; Stanton, John F.; Gauss, Jürgen

2018-01-01

A scheme is reported for the perturbative calculation of spin-orbit coupling (SOC) within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) in combination with the equation-of-motion coupled-cluster singles and doubles method. Benchmark calculations of the spin-orbit splittings in 2Π and 2P radicals show that the accurate inclusion of scalar-relativistic effects using the SFX2C-1e scheme extends the applicability of the perturbative treatment of SOC to molecules that contain heavy elements. The contributions from relaxation of the coupled-cluster amplitudes are shown to be relatively small; significant contributions from correlating the inner-core orbitals are observed in calculations involving third-row and heavier elements. The calculation of term energies for the low-lying electronic states of the PtH radical, which serves to exemplify heavy transition-metal containing systems, further demonstrates the quality that can be achieved with the pragmatic approach presented here.

Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt

NASA Astrophysics Data System (ADS)

Wolloch, M.; Suess, D.; Mohn, P.

2017-09-01

We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfectly ordered crystals, predict a MAE of ˜3.0 meV per formula unit, which is significantly larger than experimentally measured values. Analyzing the effects of disorder by introducing stacking faults (SFs) and antisite defects (ASDs) in varying concentrations we are able to reconcile calculations with experimental data and show that even a low concentration of ASDs are able to reduce the MAE of FePt considerably. Investigating the effect of exact exchange and electron correlation within the adiabatic-connection dissipation fluctuation theorem in the random phase approximation (ACDFT-RPA) reveals a significantly smaller influence on the MAE. Thus the effect of disorder, and more specifically ASDs, is the crucial factor in explaining the deviation of common DFT calculations of FePt to experimental measurements.

Black hole collapse in the 1 /c expansion

NASA Astrophysics Data System (ADS)

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; Sonner, Julian

2016-07-01

We present a first-principles CFT calculation corresponding to the spherical collapse of a shell of matter in three dimensional quantum gravity. In field theory terms, we describe the equilibration process, from early times to thermalization, of a CFT following a sudden injection of energy at time t = 0. By formulating a continuum version of Zamolodchikov's monodromy method to calculate conformal blocks at large central charge c, we give a framework to compute a general class of probe observables in the collapse state, incorporating the full backreaction of matter fields on the dual geometry. This is illustrated by calculating a scalar field two-point function at time-like separation and the time-dependent entanglement entropy of an interval, both showing thermalization at late times. The results are in perfect agreement with previous gravity calculations in the AdS3-Vaidya geometry. Information loss appears in the CFT as an explicit violation of unitarity in the 1 /c expansion, restored by nonperturbative corrections.

Gauge-invariance and infrared divergences in the luminosity distance

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

Biern, Sang Gyu; Yoo, Jaiyul, E-mail: sgbiern@physik.uzh.ch, E-mail: jyoo@physik.uzh.ch

2017-04-01

Measurements of the luminosity distance have played a key role in discovering the late-time cosmic acceleration. However, when accounting for inhomogeneities in the Universe, its interpretation has been plagued with infrared divergences in its theoretical predictions, which are in some cases used to explain the cosmic acceleration without dark energy. The infrared divergences in most calculations are artificially removed by imposing an infrared cut-off scale. We show that a gauge-invariant calculation of the luminosity distance is devoid of such divergences and consistent with the equivalence principle, eliminating the need to impose a cut-off scale. We present proper numerical calculations ofmore » the luminosity distance using the gauge-invariant expression and demonstrate that the numerical results with an ad hoc cut-off scale in previous calculations have negligible systematic errors as long as the cut-off scale is larger than the horizon scale. We discuss the origin of infrared divergences and their cancellation in the luminosity distance.« less

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.

Verification of ARES transport code system with TAKEDA benchmarks

NASA Astrophysics Data System (ADS)

Zhang, Liang; Zhang, Bin; Zhang, Penghe; Chen, Mengteng; Zhao, Jingchang; Zhang, Shun; Chen, Yixue

2015-10-01

Neutron transport modeling and simulation are central to many areas of nuclear technology, including reactor core analysis, radiation shielding and radiation detection. In this paper the series of TAKEDA benchmarks are modeled to verify the critical calculation capability of ARES, a discrete ordinates neutral particle transport code system. SALOME platform is coupled with ARES to provide geometry modeling and mesh generation function. The Koch-Baker-Alcouffe parallel sweep algorithm is applied to accelerate the traditional transport calculation process. The results show that the eigenvalues calculated by ARES are in excellent agreement with the reference values presented in NEACRP-L-330, with a difference less than 30 pcm except for the first case of model 3. Additionally, ARES provides accurate fluxes distribution compared to reference values, with a deviation less than 2% for region-averaged fluxes in all cases. All of these confirms the feasibility of ARES-SALOME coupling and demonstrate that ARES has a good performance in critical calculation.

Black hole collapse in the 1/c expansion

DOE PAGES

Anous, Tarek; Hartman, Thomas; Rovai, Antonin; ...

2016-07-25

We present a first-principles CFT calculation corresponding to the spherical collapse of a shell of matter in three dimensional quantum gravity. In field theory terms, we describe the equilibration process, from early times to thermalization, of a CFT following a sudden injection of energy at time t = 0. By formulating a continuum version of Zamolodchikov’s monodromy method to calculate conformal blocks at large central charge c, we give a framework to compute a general class of probe observables in the collapse state, incorporating the full backreaction of matter fields on the dual geometry. This is illustrated by calculating amore » scalar field two-point function at time-like separation and the time-dependent entanglement entropy of an interval, both showing thermalization at late times. Furthermore, the results are in perfect agreement with previous gravity calculations in the AdS 3-Vaidya geometry. Information loss appears in the CFT as an explicit violation of unitarity in the 1/c expansion, restored by nonperturbative corrections.« less

Spallation studies in Estane

NASA Astrophysics Data System (ADS)

Johnson, J. N.; Dick, J. J.

2000-04-01

Data are presented for the spall fracture of Estane. Estane has been studied previously to determine its low-pressure Hugoniot properties and high-rate viscoelastic response [J.N. Johnson, J.J. Dick and R.S. Hixson, J. Appl. Phys. 84, 2520-2529, 1998]. These results are used in the current analysis of spall fracture data for this material. Calculations are carried out with the characteristics code CHARADE and the finite-difference code FIDO. Comparison of model calculations with experimental data show the onset of spall failure to occur when the longitudinal stress reaches approximately 130 MPa in tension. At this point complete material separation does not occur, but rather the tensile strength in the material falls to approximately one-half the value at onset, as determined by CHARADE calculations. Finite-difference calculations indicate that the standard void-growth model (used previously to describe spall in metals) gives a reasonable approximation to the dynamic failure process in Estane. [Research supported by the USDOE under contract W-7405-ENG-36

Calculation to experiment comparison of SPND signals in various nuclear reactor environments

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

Barbot, Loic; Radulovic, Vladimir; Fourmentel, Damien

2015-07-01

In the perspective of irradiation experiments in the future Jules Horowitz Reactor (JHR), the Instrumentation Sensors and Dosimetry Laboratory of CEA Cadarache (France) is developing a numerical tool for SPND design, simulation and operation. In the frame of the SPND numerical tool qualification, dedicated experiments have been performed both in the Slovenian TRIGA Mark II reactor (JSI) and very recently in the French CEA Saclay OSIRIS reactor, as well as a test of two detectors in the core of the Polish MARIA reactor (NCBJ). A full description of experimental set-ups and neutron-gamma calculations schemes are provided in the first partmore » of the paper. Calculation to experiment comparison of the various SPNDs in the different reactors is thoroughly described and discussed in the second part. Presented comparisons show promising final results. (authors)« less

Absorption spectra of ammonia near 1 μm

NASA Astrophysics Data System (ADS)

Barton, Emma J.; Polyansky, Oleg L.; Yurchenko, Sergei. N.; Tennyson, Jonathan; Civiš, S.; Ferus, M.; Hargreaves, R.; Ovsyannikov, R. I.; Kyuberis, A. A.; Zobov, N. F.; Béguier, S.; Campargue, A.

2017-12-01

An ammonia absorption spectrum recorded at room temperature in the region 8800-10,400 cm-1 is analysed using a variational line list, BYTe, and ground state energies determined using the MARVEL procedure. BYTe is used as a starting point to initialise assignments by combination differences and the method of branches. Assignments are presented for the region 9400-9850 cm-1. 642 lines are assigned to 6 previously unobserved vibrational bands, (2v1 + 2 v42) ±, (2v1 + v31) ± and (v1 + v31 + 2 v42) ±, leading to 428 new energy levels with 208 confirmed by combination differences. A recently calculated purely ab initio NH3 PES is also used to calculate rovibrational energy levels. Comparison with assigned levels shows better agreement between observed and calculated levels than for BYTe for higher vibrational bands.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron.

PubMed

Gaul, Konstantin; Berger, Robert

2017-07-07

A quasi-relativistic two-component approach for an efficient calculation of P,T-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

NASA Astrophysics Data System (ADS)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

NASA Astrophysics Data System (ADS)

VandeVondele, Joost; Rothlisberger, Ursula

2000-09-01

We present a method for calculating multidimensional free energy surfaces within the limited time scale of a first-principles molecular dynamics scheme. The sampling efficiency is enhanced using selected terms of a classical force field as a bias potential. This simple procedure yields a very substantial increase in sampling accuracy while retaining the high quality of the underlying ab initio potential surface and can thus be used for a parameter free calculation of free energy surfaces. The success of the method is demonstrated by the applications to two gas phase molecules, ethane and peroxynitrous acid, as test case systems. A statistical analysis of the results shows that the entire free energy landscape is well converged within a 40 ps simulation at 500 K, even for a system with barriers as high as 15 kcal/mol.

Impacts of software and its engineering on the carbon footprint of ICT

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

Kern, Eva, E-mail: e.kern@umwelt-campus.de; Dick, Markus, E-mail: sustainablesoftwareblog@gmail.com; Naumann, Stefan, E-mail: s.naumann@umwelt-campus.de

2015-04-15

The energy consumption of information and communication technology (ICT) is still increasing. Even though several solutions regarding the hardware side of Green IT exist, the software contribution to Green IT is not well investigated. The carbon footprint is one way to rate the environmental impacts of ICT. In order to get an impression of the induced CO{sub 2} emissions of software, we will present a calculation method for the carbon footprint of a software product over its life cycle. We also offer an approach on how to integrate some aspects of carbon footprint calculation into software development processes and discussmore » impacts and tools regarding this calculation method. We thus show the relevance of energy measurements and the attention to impacts on the carbon footprint by software within Green Software Engineering.« less

The methodology of the gas turbine efficiency calculation

NASA Astrophysics Data System (ADS)

Kotowicz, Janusz; Job, Marcin; Brzęczek, Mateusz; Nawrat, Krzysztof; Mędrych, Janusz

2016-12-01

In the paper a calculation methodology of isentropic efficiency of a compressor and turbine in a gas turbine installation on the basis of polytropic efficiency characteristics is presented. A gas turbine model is developed into software for power plant simulation. There are shown the calculation algorithms based on iterative model for isentropic efficiency of the compressor and for isentropic efficiency of the turbine based on the turbine inlet temperature. The isentropic efficiency characteristics of the compressor and the turbine are developed by means of the above mentioned algorithms. The gas turbine development for the high compressor ratios was the main driving force for this analysis. The obtained gas turbine electric efficiency characteristics show that an increase of pressure ratio above 50 is not justified due to the slight increase in the efficiency with a significant increase of turbine inlet combustor outlet and temperature.

NMR shifts for polycyclic aromatic hydrocarbons from first-principles

NASA Astrophysics Data System (ADS)

Thonhauser, T.; Ceresoli, Davide; Marzari, Nicola

We present first-principles, density-functional theory calculations of the NMR chemical shifts for polycyclic aromatic hydrocarbons, starting with benzene and increasing sizes up to the one- and two-dimensional infinite limits of graphene ribbons and sheets. Our calculations are performed using a combination of the recently developed theory of orbital magnetization in solids, and a novel approach to NMR calculations where chemical shifts are obtained from the derivative of the orbital magnetization with respect to a microscopic, localized magnetic dipole. Using these methods we study on equal footing the 1H and 13 shifts in benzene, pyrene, coronene, in naphthalene, anthracene, naphthacene, and pentacene, and finally in graphene, graphite, and an infinite graphene ribbon. Our results show very good agreement with experiments and allow us to characterize the trends for the chemical shifts as a function of system size.

Ab initio structures and polarizabilities of sodium clusters

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Vasiliev, Igor; Jain, Manish; Chelikowsky, James R.

2001-09-01

We present quantitative ab initio calculations for Na cluster structures and polarizabilities, for all cluster sizes up to 20 atoms. Our calculations are performed by combining an ab initio core-corrected pseudopotential and a gradient-corrected density functional within a real space approach. We find the cluster bonding to be very floppy and catalog a host of low-energy quasi-degenerate isomers for all second-decade clusters. The existence of these isomers results in a band of polarizability values for each cluster size even at zero temperature. This eliminates any finer structure in the polarizability curve. We further show that the experimental polarizability values are consistently underestimated by calculations at zero temperature. By computing the effects of structure expansion and distortion due to a finite temperature we arrive at a quantitative agreement between theory and experiment.

Numeric spectral radiation hydrodynamic calculations of supernova shock breakouts

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

Sapir, Nir; Halbertal, Dorri

2014-12-01

We present here an efficient numerical scheme for solving the non-relativistic one-dimensional radiation-hydrodynamics equations including inelastic Compton scattering, which is not included in most codes and is crucial for solving problems such as shock breakout. The devised code is applied to the problems of a steady-state planar radiation mediated shock (RMS) and RMS breakout from a stellar envelope. The results are in agreement with those of a previous work on shock breakout, in which Compton equilibrium between matter and radiation was assumed and the 'effective photon' approximation was used to describe the radiation spectrum. In particular, we show that themore » luminosity and its temporal dependence, the peak temperature at breakout, and the universal shape of the spectral fluence derived in this earlier work are all accurate. Although there is a discrepancy between the spectral calculations and the effective photon approximation due to the inaccuracy of the effective photon approximation estimate of the effective photon production rate, which grows with lower densities and higher velocities, the difference in peak temperature reaches only 30% for the most discrepant cases of fast shocks in blue supergiants. The presented model is exemplified by calculations for supernova 1987A, showing the detailed evolution of the burst spectrum. The incompatibility of the stellar envelope shock breakout model results with observed properties of X-ray flashes (XRFs) and the discrepancy between the predicted and observed rates of XRFs remain unexplained.« less

Non-LTE line-blanketed model atmospheres of hot stars. 1: Hybrid complete linearization/accelerated lambda iteration method

NASA Technical Reports Server (NTRS)

Hubeny, I.; Lanz, T.

1995-01-01

A new munerical method for computing non-Local Thermodynamic Equilibrium (non-LTE) model stellar atmospheres is presented. The method, called the hybird complete linearization/accelerated lambda iretation (CL/ALI) method, combines advantages of both its constituents. Its rate of convergence is virtually as high as for the standard CL method, while the computer time per iteration is almost as low as for the standard ALI method. The method is formulated as the standard complete lineariation, the only difference being that the radiation intensity at selected frequency points is not explicity linearized; instead, it is treated by means of the ALI approach. The scheme offers a wide spectrum of options, ranging from the full CL to the full ALI method. We deonstrate that the method works optimally if the majority of frequency points are treated in the ALI mode, while the radiation intensity at a few (typically two to 30) frequency points is explicity linearized. We show how this method can be applied to calculate metal line-blanketed non-LTE model atmospheres, by using the idea of 'superlevels' and 'superlines' introduced originally by Anderson (1989). We calculate several illustrative models taking into accont several tens of thosands of lines of Fe III to Fe IV and show that the hybrid CL/ALI method provides a robust method for calculating non-LTE line-blanketed model atmospheres for a wide range of stellar parameters. The results for individual stellar types will be presented in subsequent papers in this series.

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

PubMed

Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel

2009-07-28

An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented. These models efficiently compute atomic partial charges and are used in the development of polarizable force fields. The predicted partial charges that depend on empirical parameters are calibrated to reproduce results from quantum mechanical calculations. Recently, SQE is presented as an extension of the EEM to obtain the correct size dependence of the molecular polarizability. In this work, 12 parametrization protocols are applied to each model and the optimal parameters are benchmarked systematically. The training data for the empirical parameters comprise of MP2/Aug-CC-pVDZ calculations on 500 organic molecules containing the elements H, C, N, O, F, S, Cl, and Br. These molecules have been selected by an ingenious and autonomous protocol from an initial set of almost 500,000 small organic molecules. It is clear that the SQE model outperforms the EEM in all benchmark assessments. When using Hirshfeld-I charges for the calibration, the SQE model optimally reproduces the molecular electrostatic potential from the ab initio calculations. Applications on chain molecules, i.e., alkanes, alkenes, and alpha alanine helices, confirm that the EEM gives rise to a divergent behavior for the polarizability, while the SQE model shows the correct trends. We conclude that the SQE model is an essential component of a polarizable force field, showing several advantages over the original EEM.

Analyse des proprietes electroniques de supraconducteurs a l'aide de la theorie de la fonctionnelle de la densite

NASA Astrophysics Data System (ADS)

Blackburn, Simon

In this thesis, the electronic structure of different kinds of superconductors is explored with the density functional theory. A brief explanation of this theory is done in the introduction. The Hubbard model is also presented as it can be used to solve shortcomings of the theory in some materials such as cuprates. The blend of the two theories is the DFT+U which is used to describe materials with strongly correlated electrons. Afterward, a paper describing the electron-phonon coupling in the superconductor NbC1- xNx is presented. Results from this work show the role of the Fermi surface in the electron pairing mechanism leading to superconductivity. Based on these results, a model is developed explaining how the critical temperature is influenced by the change in frequency of the vibration modes. Then, quantum oscillation results based on a detailed analysis of Fermi surfaces, allowing a direct comparison with experimental data, are presented within two papers. The first one is about a material in the iron pnictide family, the LaFe2P2. Our calculations show that the Fermi surface of this material is different from the superconducting doped BaFe2As2 which explains why this material shows no sign of superconductivity. The second paper is about the heavy fermion system YbCoIn5. To do this, a new efficient method to calculate de Haas-van Alphen frequencies is developed. Finally, a paper on superconducting YBa2Cu3O6.5 is presented. Using DFT+U, the role of various magnetic orders on the Fermi surface are studied. The results allow a better understanding of the measured quantum oscillations in this material.

Abort-once-around entry dispersion corridor analysis. [for space shuttle reentry

NASA Technical Reports Server (NTRS)

Kyle, H. C.

1975-01-01

Abort-Once-Around (AOA) entry dispersion corridors were determined for Shuttle Mission 3A. These corridors are presented as plots of entry interface flight path angle versus range to target. The methods used to determine the corridors are discussed. Major dispersion sources are discussed and results presented. While specific trajectory inputs and constraints are subject to change, the dispersion corridors show the trends under consideration. The corridors presented show the delta V advantage of the two-burn over the one-burn AOA. The atmospheric dispersion study illustrates the need to target for the seasonal atmosphere. The 40 deg/30 deg angle of attack (alpha) (TPS design) profile did not provide adequate crossrange capability with worst case aerodynamic dispersions. This problem was alleviated with the change to a 38 deg/28 deg alpha profile. The backface temperatures calculated were generally higher than the present limits.

Transonic cascade flow prediction using the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Arnone, A.; Stecco, S. S.

1991-01-01

This paper presents results which summarize the work carried out during the last three years to improve the efficiency and accuracy of numerical predictions in turbomachinery flow calculations. A new kind of nonperiodic c-type grid is presented and a Runge-Kutta scheme with accelerating strategies is used as a flow solver. The code capability is presented by testing four different blades at different exit Mach numbers in transonic regimes. Comparison with experiments shows the very good reliability of the numerical prediction. In particular, the loss coefficient seems to be correctly predicted by using the well-known Baldwin-Lomax turbulence model.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

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

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de

2014-09-28

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamicalmore » calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B{sup ~} {sup 1}A{sup ′}←X{sup ~} {sup 1}A{sup ′} UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation.« less

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

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

Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn; Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018; Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn

The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localizationmore » of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.« less

Spectroscopy of the simplest Criegee intermediate CH2OO: simulation of the first bands in its electronic and photoelectron spectra.

PubMed

Lee, Edmond P F; Mok, Daniel K W; Shallcross, Dudley E; Percival, Carl J; Osborn, David L; Taatjes, Craig A; Dyke, John M

2012-09-24

CH(2)OO, the simplest Criegee intermediate, and ozone are isoelectronic. They both play very important roles in atmospheric chemistry. Whilst extensive experimental studies have been made on ozone, there were no direct gas-phase studies on CH(2)OO until very recently when its photoionization spectrum was recorded and kinetics studies were made of some reactions of CH(2)OO with a number of molecules of atmospheric importance, using photoionization mass spectrometry to monitor CH(2)OO. In order to encourage more direct studies on CH(2)OO and other Criegee intermediates, the electronic and photoelectron spectra of CH(2)OO have been simulated using high level electronic structure calculations and Franck-Condon factor calculations, and the results are presented here. Adiabatic and vertical excitation energies of CH(2)OO were calculated with TDDFT, EOM-CCSD, and CASSCF methods. Also, DFT, QCISD and CASSCF calculations were performed on neutral and low-lying ionic states, with single energy calculations being carried out at higher levels to obtain more reliable ionization energies. The results show that the most intense band in the electronic spectrum of CH(2) OO corresponds to the B(1)A' ← X(1)A' absorption. It is a broad band in the region 250-450 nm showing extensive structure in vibrational modes involving O-O stretching and C-O-O bending. Evidence is presented to show that the electronic absorption spectrum of CH(2)OO has probably been recorded in earlier work, albeit at low resolution. We suggest that CH(2)OO was prepared in this earlier work from the reaction of CH(2)I with O(2) and that the assignment of the observed spectrum solely to CH(2)IOO is incorrect. The low ionization energy region of the photoelectron spectrum of CH(2)OO consists of two overlapping vibrationally structured bands corresponding to one-electron ionizations from the highest two occupied molecular orbitals of the neutral molecule. In each case, the adiabatic component is the most intense and the adiabatic ionization energies of these bands are expected to be very close, at 9.971 and 9.974 eV at the highest level of theory used. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

3D palmprint data fast acquisition and recognition

NASA Astrophysics Data System (ADS)

Wang, Xiaoxu; Huang, Shujun; Gao, Nan; Zhang, Zonghua

2014-11-01

This paper presents a fast 3D (Three-Dimension) palmprint capturing system and develops an efficient 3D palmprint feature extraction and recognition method. In order to fast acquire accurate 3D shape and texture of palmprint, a DLP projector triggers a CCD camera to realize synchronization. By generating and projecting green fringe pattern images onto the measured palm surface, 3D palmprint data are calculated from the fringe pattern images. The periodic feature vector can be derived from the calculated 3D palmprint data, so undistorted 3D biometrics is obtained. Using the obtained 3D palmprint data, feature matching test have been carried out by Gabor filter, competition rules and the mean curvature. Experimental results on capturing 3D palmprint show that the proposed acquisition method can fast get 3D shape information of palmprint. Some initial experiments on recognition show the proposed method is efficient by using 3D palmprint data.

Trapping force and optical lifting under focused evanescent wave illumination.

PubMed

Ganic, Djenan; Gan, Xiaosong; Gu, Min

2004-11-01

A physical model is presented to understand and calculate trapping force exerted on a dielectric micro-particle under focused evanescent wave illumination. This model is based on our recent vectorial diffraction model by a high numerical aperture objective operating under the total internal condition. As a result, trapping force in a focused evanescent spot generated by both plane wave (TEM00) and doughnut beam (TEM*01) illumination is calculated, showing an agreement with the measured results. It is also revealed by this model that unlike optical trapping in the far-field region, optical axial trapping force in an evanescent focal spot increases linearly with the size of a trapped particle. This prediction shows that it is possible to overcome the force of gravity to lift a polystyrene particle of up to 800 nm in radius with a laser beam of power 10 microW.

Piecewise Polynomial Aggregation as Preprocessing for Data Numerical Modeling

NASA Astrophysics Data System (ADS)

Dobronets, B. S.; Popova, O. A.

2018-05-01

Data aggregation issues for numerical modeling are reviewed in the present study. The authors discuss data aggregation procedures as preprocessing for subsequent numerical modeling. To calculate the data aggregation, the authors propose using numerical probabilistic analysis (NPA). An important feature of this study is how the authors represent the aggregated data. The study shows that the offered approach to data aggregation can be interpreted as the frequency distribution of a variable. To study its properties, the density function is used. For this purpose, the authors propose using the piecewise polynomial models. A suitable example of such approach is the spline. The authors show that their approach to data aggregation allows reducing the level of data uncertainty and significantly increasing the efficiency of numerical calculations. To demonstrate the degree of the correspondence of the proposed methods to reality, the authors developed a theoretical framework and considered numerical examples devoted to time series aggregation.

Repopulation Kinetics and the Linear-Quadratic Model

NASA Astrophysics Data System (ADS)

O'Rourke, S. F. C.; McAneney, H.; Starrett, C.; O'Sullivan, J. M.

2009-08-01

The standard Linear-Quadratic (LQ) survival model for radiotherapy is used to investigate different schedules of radiation treatment planning for advanced head and neck cancer. We explore how these treament protocols may be affected by different tumour repopulation kinetics between treatments. The laws for tumour cell repopulation include the logistic and Gompertz models and this extends the work of Wheldon et al. [1], which was concerned with the case of exponential repopulation between treatments. Treatment schedules investigated include standarized and accelerated fractionation. Calculations based on the present work show, that even with growth laws scaled to ensure that the repopulation kinetics for advanced head and neck cancer are comparable, considerable variation in the survival fraction to orders of magnitude emerged. Calculations show that application of the Gompertz model results in a significantly poorer prognosis for tumour eradication. Gaps in treatment also highlight the differences in the LQ model with the effect of repopulation kinetics included.

Reconstruction method for running shape of rotor blade considering nonlinear stiffness and loads

NASA Astrophysics Data System (ADS)

Wang, Yongliang; Kang, Da; Zhong, Jingjun

2017-10-01

The aerodynamic and centrifugal loads acting on the rotating blade make the blade configuration deformed comparing to its shape at rest. Accurate prediction of the running blade configuration plays a significant role in examining and analyzing turbomachinery performance. Considering nonlinear stiffness and loads, a reconstruction method is presented to address transformation of a rotating blade from cold to hot state. When calculating blade deformations, the blade stiffness and load conditions are updated simultaneously as blade shape varies. The reconstruction procedure is iterated till a converged hot blade shape is obtained. This method has been employed to determine the operating blade shapes of a test rotor blade and the Stage 37 rotor blade. The calculated results are compared with the experiments. The results show that the proposed method used for blade operating shape prediction is effective. The studies also show that this method can improve precision of finite element analysis and aerodynamic performance analysis.

Major mechanistic differences between the reactions of hydroxylamine with phosphate di- and tri-esters.

PubMed

Medeiros, Michelle; Wanderlind, Eduardo H; Mora, José R; Moreira, Raphaell; Kirby, Anthony J; Nome, Faruk

2013-10-07

Hydroxylamine reacts as an oxygen nucleophile, most likely via its ammonia oxide tautomer, towards both phosphate di- and triesters of 2-hydroxypyridine. But the reactions are very different. The product of the two-step reaction with the triester TPP is trapped by the NH2OH present in solution to generate diimide, identified from its expected disproportionation and trapping products. The reaction with H3N(+)-O(-) shows general base catalysis, which calculations show is involved in the breakdown of the phosphorane addition-intermediate of a two-step reaction. The reactivity of the diester anion DPP(-) is controlled by its more basic pyridyl N. Hydroxylamine reacts preferentially with the substrate zwitterion DPP(±) to displace first one then a second 2-pyridone, in concerted S(N)2(P) reactions, forming O-phosphorylated products which are readily hydrolysed to inorganic phosphate. The suggested mechanisms are tested and supported by extensive theoretical calculations.

Efficient isoparametric integration over arbitrary space-filling Voronoi polyhedra for electronic structure calculations

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

Alam, Aftab; Khan, S. N.; Wilson, Brian G.

2011-07-06

A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in ab initio electronic-structure calculations. We combine a weighted Voronoi tessellation with isoparametric integration via Gauss-Legendre quadratures to provide rapidly convergent VP integrals for a variety of integrands, including those with a Coulomb singularity. We showcase the capability of our approach by first applying it to an analytic charge-density model achieving machine-precision accuracy with expected convergence properties in milliseconds. For contrast, we compare our results to those using shape-functions and show our approach is greater than 10 5 times faster and 10more » 7 times more accurate. Furthermore, a weighted Voronoi tessellation also allows for a physics-based partitioning of space that guarantees convex, space-filling VP while reflecting accurate atomic size and site charges, as we show within KKR methods applied to Fe-Pd alloys.« less

Flow instability in particle-bed nuclear reactors

NASA Technical Reports Server (NTRS)

Kerrebrock, J. L.; Kalamas, J.

1993-01-01

A three-dimensional model of the stability of the particle-bed reactor is presented, in which the fluid has mobility in three dimensions. The model accurately represents the stability at low Re numbers as well as the effects of the cold and hot frits and of the heat conduction and radiation in the particle bed. The model can be easily extended to apply to the cylindrical geometry of particle-bed reactors. Exemplary calculations are carried out, showing that a particle bed without a cold frit would be subject to instability if operated at the high-temperature ratios used for nuclear rockets and at power densities below about 4 MW/l; since the desired power density for such a reactor is about 40 MW/l, the operation at design exit temperature but at reduced power could be hazardous. Calculations show however that it might be possible to remove the instability problem by appropriate combinations of cold and hot frits.

The effect of the water on the curcumin tautomerism: A quantitative approach

NASA Astrophysics Data System (ADS)

Manolova, Yana; Deneva, Vera; Antonov, Liudmil; Drakalska, Elena; Momekova, Denitsa; Lambov, Nikolay

2014-11-01

The tautomerism of curcumin has been investigated in ethanol/water binary mixtures by using UV-Vis spectroscopy and advanced quantum-chemical calculations. The spectral changes were processed by using advanced chemometric procedure, based on resolution of overlapping bands technique. As a result, molar fractions of the tautomers and their individual spectra have been estimated. It has been shown that in ethanol the enol-keto tautomer only is presented. The addition of water leads to appearance of a new spectral band, which was assigned to the diketo tautomeric form. The results show that in 90% water/10% ethanol the diketo form is dominating. The observed shift in the equilibrium is explained by the quantum chemical calculations, which show that water molecules stabilize diketo tautomer through formation of stable complexes. To our best knowledge we report for the first time quantitative data for the tautomerism of curcumin and the effect of the water.

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

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

Bali, Ashoka, E-mail: rcmallik@physics.iisc.ernet.in; Chetty, Raju, E-mail: rcmallik@physics.iisc.ernet.in; Mallik, Ramesh Chandra, E-mail: rcmallik@physics.iisc.ernet.in

2014-04-24

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 PbS{sub x}Te{sub (1−x)} and PbSe{sub x}Te{sub (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 predictedmore » stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.« less

AIR DISPERSION MODELING AT THE WASTE ISOLATION PILOT PLANT

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

Rucker, D.F.

2000-08-01

One concern at the Waste Isolation Pilot Plant (WIPP) is the amount of alpha-emitting radionuclides or hazardous chemicals that can become airborne at the facility and reach the Exclusive Use Area boundary as the result of a release from the Waste Handling Building (WHB) or from the underground during waste emplacement operations. The WIPP Safety Analysis Report (SAR), WIPP RCRA Permit, and WIPP Emergency Preparedness Hazards Assessments include air dispersion calculations to address this issue. Meteorological conditions at the WIPP facility will dictate direction, speed, and dilution of a contaminant plume of respirable material due to chronic releases or duringmore » an accident. Due to the paucity of meteorological information at the WIPP site prior to September 1996, the Department of Energy (DOE) reports had to rely largely on unqualified climatic data from the site and neighboring Carlsbad, which is situated approximately 40 km (26 miles) to the west of the site. This report examines the validity of the DOE air dispersion calculations using new meteorological data measured and collected at the WIPP site since September 1996. The air dispersion calculations in this report include both chronic and acute releases. Chronic release calculations were conducted with the EPA-approved code, CAP88PC and the calculations showed that in order for a violation of 40 CFR61 (NESHAPS) to occur, approximately 15 mCi/yr of 239Pu would have to be released from the exhaust stack or from the WHB. This is an extremely high value. Hence, it is unlikely that NESHAPS would be violated. A site-specific air dispersion coefficient was evaluated for comparison with that used in acute dose calculations. The calculations presented in Section 3.2 and 3.3 show that one could expect a slightly less dispersive plume (larger air dispersion coefficient) given greater confidence in the meteorological data, i.e. 95% worst case meteorological conditions. Calculations show that dispersion will decrease slightly if a more stable wind class is assumed, where very little vertical mixing occurs. It is recommended that previous reports which used fixed values for calculating the air dispersion coefficient be updated to reflect the new meteorological data, such as the WIPP Safety Analysis Report and the WIPP Emergency Preparedness Hazards Assessment. It is also recommended that uncertainty be incorporated into the calculations so that a more meaningful assessment of risk during accidents can be achieved.« less

Data Decomposition Techniques with Multi-Scale Permutation Entropy Calculations for Bearing Fault Diagnosis

PubMed Central

Yasir, Muhammad Naveed; Koh, Bong-Hwan

2018-01-01

This paper presents the local mean decomposition (LMD) integrated with multi-scale permutation entropy (MPE), also known as LMD-MPE, to investigate the rolling element bearing (REB) fault diagnosis from measured vibration signals. First, the LMD decomposed the vibration data or acceleration measurement into separate product functions that are composed of both amplitude and frequency modulation. MPE then calculated the statistical permutation entropy from the product functions to extract the nonlinear features to assess and classify the condition of the healthy and damaged REB system. The comparative experimental results of the conventional LMD-based multi-scale entropy and MPE were presented to verify the authenticity of the proposed technique. The study found that LMD-MPE’s integrated approach provides reliable, damage-sensitive features when analyzing the bearing condition. The results of REB experimental datasets show that the proposed approach yields more vigorous outcomes than existing methods. PMID:29690526

Are anharmonicity corrections needed for temperature-profile calculations of interiors of terrestrial planets

NASA Astrophysics Data System (ADS)

Anderson, O. L.

1982-07-01

The temperature profile of planetary interiors is an important item of information, because many thermodynamic or geodynamic investigations of a planet's interior require an estimate of the temperature profile. Modeling studies of the thermal history or convective processes focus in detail on the thermal profile of the planet. A description is presented of results which show how the present (or equilibrium) interior temperature profile is related to certain constraints placed on the planet, especially the physical properties of the mantle material. These properties depend upon a priori assumptions of chemical composition. The investigation is mainly concerned with experimental and theoretical data appropriate to mantle minerals, in order to justify the use of a simple equation-of-state for planet interiors. It is found that anharmonicity does not seem to be required for calculations of interior properties of the terrestrial planets.

Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-06-01

We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated ( 6,6) silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated ( 6,6) SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.

CARBON-RICH MOLECULAR CHAINS IN PROTOPLANETARY AND PLANETARY ATMOSPHERES: QUANTUM MECHANISMS AND ELECTRON ATTACHMENT RATES FOR ANION FORMATION

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

Carelli, F.; Grassi, T.; Gianturco, F. A.

The elementary mechanisms through which molecular polyynes could form stable negative ions after interacting with free electrons in planetary atmospheres (e.g., Titan's) are analyzed using quantum scattering calculations and quantum structure methods. The case of radical species and of nonpolar partners are analyzed via specific examples for both the C{sub n}H and HC{sub n}H series, with n values from 4 to 12. We show that attachment processes to polar radicals are dominating the anionic production and that the mediating role of dipolar scattering states is crucial to their formation. The corresponding attachment rates are presented as calculated upper limits tomore » their likely values and are obtained down to the low temperatures of interest. The effects of the computed rates, when used in simple evolutionary models, are also investigated and presented in detail.« less

Singlet oxygen quenching and radical scavenging capacities of structurally-related flavonoids present in Zuccagnia punctata Cav.

PubMed

Vieyra, Faustino E Morán; Boggetti, Héctor J; Zampini, Iris C; Ordoñez, Roxana M; Isla, María I; Alvarez, Rosa M S; De Rosso, Veridiana; Mercadante, Adriana Z; Borsarelli, Claudio D

2009-06-01

The singlet oxygen (1O2) quenching and free radical (DPPH(*), ABTS(* +) and O2(* -)) scavenging ability of three structurally-related flavonoids (7-hydroxyflavanone HF, 2',4'-dihydroxychalcone DHC and 3,7-dihydroxyflavone DHF) present in the Argentinean native shrub Zuccagnia punctata Cav. were studied in solution by combining electrochemical and kinetic measurements, mass spectroscopy, end-point antioxidant assays and computational calculations. The results showed that the antioxidant properties of these flavonoids depend on several factors, such as their electron- and hydrogen atom donor capacity, the ionization degree of the more acidic group, solvatation effects and electrostatic interactions with the oxidant species. The theoretical calculations for both the gas and solution phases at the B3LYP level of theory for the Osanger reaction field model agreed with the experimental findings, thus supporting the characterization of the antioxidant mechanism of the Z. punctata flavonoids.

Computational investigation of the conformational profile of the four stereomers of Ac-L-Pro-c3Phe-NHMe (c3Phe= 2,3-methanophenylalanine).

PubMed

Rodriguez, Alejandro; Canto, Josep; Corcho, Francesc J; Perez, Juan J

2009-01-01

The present report regards a computational study aimed at assessing the conformational profile of the four stereoisomers of the peptide Ace-Pro-c3Phe-NMe, previously reported to exhibit beta-turn structures in dichloromethane with different type I/type II beta-turn profiles. Molecular systems were represented at the molecular mechanics level using the parm96 parameterization of the AMBER force field. Calculations were carried out in dichloromethane using an implicit solvent approach. Characterization of the conformational features of the peptide analogs was carried out using simulated annealing (SA), molecular dynamics (MD) and replica exchange molecular dynamics (REMD). Present results show that MD calculations do not provide a reasonable sampling after 300 ns. In contrast, both SA and REMD provide similar results and agree well with experimental observations. Copyright 2009 Wiley Periodicals, Inc.

Algorithm applying a modified BRDF function in Λ-ridge concentrator of solar radiation

NASA Astrophysics Data System (ADS)

Plachta, Kamil

2015-05-01

This paper presents an algorithm that uses the modified BRDF function. It allows the calculation of the parameters of Λ-ridge concentrator system. The concentrator directs reflected solar radiation on photovoltaic surface, increasing its efficiency. The efficiency of the concentrator depends on the surface characteristics of the material which it is made of, the angle of the photovoltaic panel and the resolution of the tracking system. It shows a method of modeling the surface by using the BRDF function and describes its basic parameters, e.g. roughness and the components of the reflected stream. A cost calculation of chosen models with presented in this article BRDF function modification has been made. The author's own simulation program allows to choose the appropriate material for construction of a Λ-ridge concentrator, generate micro surface of the material, and simulate the shape and components of the reflected stream.

Data Decomposition Techniques with Multi-Scale Permutation Entropy Calculations for Bearing Fault Diagnosis.

PubMed

Yasir, Muhammad Naveed; Koh, Bong-Hwan

2018-04-21

This paper presents the local mean decomposition (LMD) integrated with multi-scale permutation entropy (MPE), also known as LMD-MPE, to investigate the rolling element bearing (REB) fault diagnosis from measured vibration signals. First, the LMD decomposed the vibration data or acceleration measurement into separate product functions that are composed of both amplitude and frequency modulation. MPE then calculated the statistical permutation entropy from the product functions to extract the nonlinear features to assess and classify the condition of the healthy and damaged REB system. The comparative experimental results of the conventional LMD-based multi-scale entropy and MPE were presented to verify the authenticity of the proposed technique. The study found that LMD-MPE’s integrated approach provides reliable, damage-sensitive features when analyzing the bearing condition. The results of REB experimental datasets show that the proposed approach yields more vigorous outcomes than existing methods.

Light-Cone Effect of Radiation Fields in Cosmological Radiative Transfer Simulations

NASA Astrophysics Data System (ADS)

Ahn, Kyungjin

2015-02-01

We present a novel method to implement time-delayed propagation of radiation fields in cosmo-logical radiative transfer simulations. Time-delayed propagation of radiation fields requires construction of retarded-time fields by tracking the location and lifetime of radiation sources along the corresponding light-cones. Cosmological radiative transfer simulations have, until now, ignored this "light-cone effect" or implemented ray-tracing methods that are computationally demanding. We show that radiative trans-fer calculation of the time-delayed fields can be easily achieved in numerical simulations when periodic boundary conditions are used, by calculating the time-discretized retarded-time Green's function using the Fast Fourier Transform (FFT) method and convolving it with the source distribution. We also present a direct application of this method to the long-range radiation field of Lyman-Werner band photons, which is important in the high-redshift astrophysics with first stars.

Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM-GBSA studies

PubMed Central

Vijayakumar, Balakrishnan; Parasuraman, Subramani; Raveendran, Ramasamy; Velmurugan, Devadasan

2014-01-01

Background: Cleistanthins A and B are isolated compounds from the leaves of Cleistanthus collinus Roxb (Euphorbiaceae). This plant is poisonous in nature which causes cardiovascular abnormalities such as hypotension, nonspecific ST-T changes and QTc prolongation. The biological activity predictions spectra of the compounds show the presence of antihypertensive, diuretic and antitumor activities. Objective: Objective of the present study was to determine the in silico molecular interaction of cleistanthins A and B with Angiotensin I- Converting Enzyme (ACE-I) using Induced Fit Docking (IFD) protocols. Materials and Methods: All the molecular modeling calculations like IFD docking, binding free energy calculation and ADME/Tox were carried out using Glide software (Schrödinger LLC 2009, USA) in CentOS EL-5 workstation. Results: The IFD complexes showed favorable docking score, glide energy, glide emodel, hydrogen bond and hydrophobic interactions between the active site residues of ACE-I and the compounds. Binding free energy was calculated for the IFD complexes using Prime MM-GBSA method. The conformational changes induced by the inhibitor at the active site of ACE-I were observed based on changes of the back bone Cα atoms and side-chain chi (x) angles. The various physicochemical properties were calculated for these compounds. Both cleistanthins A and B showed better docking score, glide energy and glide emodel when compared to captopril inhibitor. Conclusion: These compounds have successively satisfied all the in silico parameters and seem to be potent inhibitors of ACE-I and potential candidates for hypertension. PMID:25298685

A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance

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

Tan, Kong Ooi; Meier, Beat H., E-mail: beme@ethz.ch, E-mail: maer@ethz.ch; Ernst, Matthias, E-mail: beme@ethz.ch, E-mail: maer@ethz.ch

2016-09-07

We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function ofmore » pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.« less

A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance.

PubMed

Tan, Kong Ooi; Agarwal, Vipin; Meier, Beat H; Ernst, Matthias

2016-09-07

We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

On a partial differential equation method for determining the free energies and coexisting phase compositions of ternary mixtures from light scattering data.

PubMed

Ross, David S; Thurston, George M; Lutzer, Carl V

2008-08-14

In this paper we present a method for determining the free energies of ternary mixtures from light scattering data. We use an approximation that is appropriate for liquid mixtures, which we formulate as a second-order nonlinear partial differential equation. This partial differential equation (PDE) relates the Hessian of the intensive free energy to the efficiency of light scattering in the forward direction. This basic equation applies in regions of the phase diagram in which the mixtures are thermodynamically stable. In regions in which the mixtures are unstable or metastable, the appropriate PDE is the nonlinear equation for the convex hull. We formulate this equation along with continuity conditions for the transition between the two equations at cloud point loci. We show how to discretize this problem to obtain a finite-difference approximation to it, and we present an iterative method for solving the discretized problem. We present the results of calculations that were done with a computer program that implements our method. These calculations show that our method is capable of reconstructing test free energy functions from simulated light scattering data. If the cloud point loci are known, the method also finds the tie lines and tie triangles that describe thermodynamic equilibrium between two or among three liquid phases. A robust method for solving this PDE problem, such as the one presented here, can be a basis for optical, noninvasive means of characterizing the thermodynamics of multicomponent mixtures.

Online compensation for target motion with scanned particle beams: simulation environment.

PubMed

Li, Qiang; Groezinger, Sven Oliver; Haberer, Thomas; Rietzel, Eike; Kraft, Gerhard

2004-07-21

Target motion is one of the major limitations of each high precision radiation therapy. Using advanced active beam delivery techniques, such as the magnetic raster scanning system for particle irradiation, the interplay between time-dependent beam and target position heavily distorts the applied dose distribution. This paper presents a simulation environment in which the time-dependent effect of target motion on heavy-ion irradiation can be calculated with dynamically scanned ion beams. In an extension of the existing treatment planning software for ion irradiation of static targets (TRiP) at GSI, the expected dose distribution is calculated as the sum of several sub-distributions for single target motion states. To investigate active compensation for target motion by adapting the position of the therapeutic beam during irradiation, the planned beam positions can be altered during the calculation. Applying realistic parameters to the planned motion-compensation methods at GSI, the effect of target motion on the expected dose uniformity can be simulated for different target configurations and motion conditions. For the dynamic dose calculation, experimentally measured profiles of the beam extraction in time were used. Initial simulations show the feasibility and consistency of an active motion compensation with the magnetic scanning system and reveal some strategies to improve the dose homogeneity inside the moving target. The simulation environment presented here provides an effective means for evaluating the dose distribution for a moving target volume with and without motion compensation. It contributes a substantial basis for the experimental research on the irradiation of moving target volumes with scanned ion beams at GSI which will be presented in upcoming papers.

3D gain modeling of LMJ and NIF amplifiers

NASA Astrophysics Data System (ADS)

LeTouze, Geoffroy; Cabourdin, Olivier; Mengue, J. F.; Guenet, Mireille; Grebot, Eric; Seznec, Stephane E.; Jancaitis, Kenneth S.; Marshall, Christopher D.; Zapata, Luis E.; Erlandson, A. E.

1999-07-01

A 3D ray-trace model has been developed to predict the performance of flashlamp pumped laser amplifiers. The computer program, written in C++, includes a graphical display option using the Open Inventor library, as well as a parser and a loader allowing the user to easily model complex multi-segment amplifier systems. It runs both on a workstation cluster at LLNL, and on the T3E Cray at CEA. We will discuss how we have reduce the required computation time without changing precision by optimizing the parameters which set the discretization level of the calculation. As an example, the sample of calculation points is chosen to fit the pumping profile through the thickness of amplifier slabs. We will show the difference in pump rates with our latest model as opposed to those produced by our earlier 2.5D code AmpModel. We will also present the results of calculations which model surfaces and other 3D effects such as top and bottom refelcotr positions and reflectivity which could not be included in the 2.5D model. This new computer model also includes a full 3D calculation of the amplified spontaneous emission rate in the laser slab, as opposed to the 2.5D model which tracked only the variation in the gain across the transverse dimensions of the slab. We will present the impact of this evolution of the model on the predicted stimulated decay rate and the resulting gain distribution. Comparison with most recent AmpLab experimental result will be presented, in the different typical NIF and LMJ configurations.

Calculations of stopping powers of 100 eV-30 keV electrons in 31 elemental solids

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

Tanuma, S.; Powell, C. J.; Penn, D. R.

We present calculated electron stopping powers (SPs) for 31 elemental solids (Li, Be, glassy C, graphite, diamond, Na, Mg, K, Sc, Ti, V, Fe, Y, Zr, Nb, Mo, Ru, Rh, In, Sn, Cs, Gd, Tb, Dy, Hf, Ta, W, Re, Os, Ir, and Bi). These SPs were determined with an algorithm previously used for the calculation of electron inelastic mean free paths and from energy-loss functions (ELFs) derived from experimental optical data. The SP calculations were made for electron energies between 100 eV and 30 keV and supplement our earlier SP calculations for ten additional solids (Al, Si, Cr, Ni,more » Cu, Ge, Pd, Ag, Pt, and Au). Plots of SP versus atomic number for the group of 41 solids show clear trends. Multiple peaks and shoulders are seen that result from the contributions of valence-electron and various inner-shell excitations. Satisfactory agreement was found between the calculated SPs and values from the relativistic Bethe SP equation with recommended values of the mean excitation energy (MEE) for energies above 10 keV. We determined effective MEEs versus maximum excitation energy from the ELFs for each solid. Plots of effective MEE versus atomic number showed the relative contributions of valence-electron and different core-electron excitations to the MEE. For a maximum excitation energy of 30 keV, our effective MEEs agreed well for Be, graphite, Na, Al, and Si with recommended MEEs; a difference for Li was attributed to sample oxidation in the SP measurements for the recommended MEE. Substantially different effective MEEs were found for the three carbon allotropes (graphite, diamond, and glassy C)« less

Automatic tracking of red blood cells in micro channels using OpenCV

NASA Astrophysics Data System (ADS)

Rodrigues, Vânia; Rodrigues, Pedro J.; Pereira, Ana I.; Lima, Rui

2013-10-01

The present study aims to developan automatic method able to track red blood cells (RBCs) trajectories flowing through a microchannel using the Open Source Computer Vision (OpenCV). The developed method is based on optical flux calculation assisted by the maximization of the template-matching product. The experimental results show a good functional performance of this method.

Faraday anomalous dispersion optical filters

NASA Technical Reports Server (NTRS)

Shay, T. M.; Yin, B.; Alvarez, L. S.

1993-01-01

The effect of Faraday anomalous dispersion optical filters on infrared and blue transitions of some alkali atoms is calculated. A composite system is designed to further increase the background noise rejection. The measured results of the solar background rejection and image quality through the filter are presented. The results show that the filter may provide high transmission and high background noise rejection with excellent image quality.

The Electrolyte Genome project: A big data approach in battery materials discovery

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

Qu, Xiaohui; Jain, Anubhav; Rajput, Nav Nidhi

2015-06-01

We present a high-throughput infrastructure for the automated calculation of molecular properties with a focus on battery electrolytes. The infrastructure is largely open-source and handles both practical aspects (input file generation, output file parsing, and information management) as well as more complex problems (structure matching, salt complex generation, and failure recovery). Using this infrastructure, we have computed the ionization potential (IP) and electron affinities (EA) of 4830 molecules relevant to battery electrolytes (encompassing almost 55,000 quantum mechanics calculations) at the B3LYP/6-31+G(*) level. We describe automated workflows for computing redox potential, dissociation constant, and salt-molecule binding complex structure generation. We presentmore » routines for automatic recovery from calculation errors, which brings the failure rate from 9.2% to 0.8% for the QChem DFT code. Automated algorithms to check duplication between two arbitrary molecules and structures are described. We present benchmark data on basis sets and functionals on the G2-97 test set; one finding is that a IP/EA calculation method that combines PBE geometry optimization and B3LYP energy evaluation requires less computational cost and yields nearly identical results as compared to a full B3LYP calculation, and could be suitable for the calculation of large molecules. Our data indicates that among the 8 functionals tested, XYGJ-OS and B3LYP are the two best functionals to predict IP/EA with an RMSE of 0.12 and 0.27 eV, respectively. Application of our automated workflow to a large set of quinoxaline derivative molecules shows that functional group effect and substitution position effect can be separated for IP/EA of quinoxaline derivatives, and the most sensitive position is different for IP and EA. Published by Elsevier B.V« less