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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Computation of magnetic fields from field components on a plane grid

An algorithm is presented to calculate the field components of the magnetic field [B x (x, y, z), B y (x, y, z), B z (x, y, z)] at a point (x, y, z) in space, from the knowledge of the components [B x (x, y) = 0, z), B y (x, y = 0, z), B z (x, y = 0,z)] on a “reference plane”, which is normal to the y-axis at . The algorithm, which is a general one and is not restricted to fields with mid-plane symmetry is based on the Maclaurin series expansion of the magnetic field components at any point in space in terms of the distance (y) of the point from the reference plane. The coefficients of the Maclaurin series expansion are expressed in terms of the on-plane field components and their partial derivatives with respect to spatial coordinates (). The field components are usually generated from magnetic field measurements on a rectangular grid on the plane. This algorithm was employed in 1986 in the RAYTRACE computer code to help calculate the optical properties of magnets and of the Alternating Gradient Synchrotron (AGS) at the Brookhaven National Laboratory (BNL). Here, a general mathematical formulation of this algorithm based on the differential algebraic method was presented by Makino in 2011. This paper presents the step by step derivation of the algorithm and provides the necessary formulas to be introduced by the reader in any computer code which requires the field components generated by magnetic devices. In addition provides an example of the use of the algorithm and its limitations as applied to a Halbach type magnet with or without median plane symmetry.

43 PARTICLE ACCELERATORS↗
NASA NTRS1990

Application of implicit numerical techniques to the solution of the three-dimensional diffusion equation

Implicit techniques for calculating three-dimensional, time-dependent heat diffusion in a cube are tested with emphasis on storage efficiency, accuracy, and speed of calculation. For this purpose, a tensor product technique with both Chebyshev collocation and finite differences and a generalized conjugate gradient technique with finite differences are used in conjunction with Crank-Nicolson discretization. An Euler explicit finite difference calculation is performed for use as a benchmark. The implicit techniques are found to be competitive with the Euler explicit method in terms of storage efficiency and speed of calculation and offer advantages both in accuracy and stability. Mesh stretching in the finite difference calculations is shown to markedly improve the accuracy of the solution.

Peltier, Leonard Joel↗
DOE OSTI2018

Calculation of Permeability for Porous Media with Platy Grains - 18095

The permeability is calculated numerically for a porous medium with granules of platy shape when pressure gradient is imposed externally across the medium by considering slow flow of a viscous fluid in the pores. Under the assumption of periodicity a unit cell which contains solid phase of platy granules is selected on the microscale and the flow field is calculated by solving Stokes problem in which inertial effects are ignored. A Boundary-Vale Problem is obtained in the course of applying the theory of homogenization to fluid flow through porous media. It is shown that the permeability is strongly influenced by the flow direction along which the pressure gradient on the macro-scale is imposed and the particle arrangement pattern in the unit cell used in the numerical computation. (authors)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The effect of magnetic flutter on residual flow

The hypothesis that stochastic magnetic fields disrupt zonal flows associated with ion temperature gradient turbulence saturation is investigated analytically with a residual flow calculation in the presence of magnetic flutter. The calculation starts from the time-asymptotic zero-beta residual flow of Rosenbluth and Hinton [Phys. Rev. Lett. 80, 724 (1998)] with the sudden application of an externally imposed, fixed magnetic field perturbation. The short-time electron response from radial charge loss due to magnetic flutter is calculated from the appropriate gyrokinetic equation. The potential evolution has quadratic behavior, with a zero crossing at finite time. The crossing time and its parametric dependencies are compared with numerical results from a gyrokinetic simulation of residual flow in the presence of magnetic flutter. The numerical and analytical results are in good agreement and support the hypothesis that the high-beta runaway of numerical simulations is a result of the disabling of zonal flows by finite-beta charge losses associated with magnetic flutter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Paramagnetic molecules with a metal ion as an electron spin center are promising building blocks for molecular qubits and high-density memory arrays. However, fast spin relaxation and decoherence in these molecules lead to a rapid loss of magnetization and quantum information. Nonadiabatic coupling (NAC), closely related to spin-vibrational coupling, is the main source of spin relaxation and decoherence in paramagnetic molecules at higher temperatures. Predicting these couplings using numerical differentiation requires a large number of computationally intensive ab initio or crystal field electronic structure calculations. To reduce computational cost and improve accuracy, we derive and implement analytical NAC and state-specific energy gradient for the ab initio parametrized crystal field Hamiltonian describing single-ion molecular magnets. Our implementation requires only a single crystal field calculation. In addition, the accurate NACs and state-specific energy gradients can be used to model spin relaxation using sophisticated nonadiabatic molecular dynamics, which avoids the harmonic approximation for molecular vibrations. To test our implementation, we calculate the NAC values for three lanthanide complexes. Finally, the predicted values support the relaxation mechanisms reported in previous studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Internal temperature gradient of alloy semiconductor melts from interrupted growth experiments

Interrupted growth experiments on Hg(0.8)Cd(0.2)Se alloys were performed in an attempt to estimate the actual internal temperature gradient in the melt during directional solidification. The results have been analyzed in terms of a theoretical model which assumes an axial composition profile characteristic of diffusion controlled solute redistribution during growth. A comparison of the calculated and measured values suggests a reduction in the applied (empty furnace) temperature gradient by about a factor of three. Values of the interface segregation coefficient (k) determined from the phase diagram, predict values of solute concentration build up in the solid during growth interruptions which are inconsistent with measured results. It appears that the k values used tend to underestimate the actual k values for higher alloy compositions and overestimate k for the lower alloy compositions.

Andrews, R. N.↗
NASA NTRS1976

Interplanetary stream magnetism - Kinematic effects

The particle density and the magnetic-field intensity and direction are calculated for volume elements of the solar wind as a function of the initial magnetic-field direction and the initial speed gradient. It is assumed that the velocity is constant and radial. These assumptions are approximately valid between about 0.1 and 1.0 AU for many streams. Time profiles of the particle density, field intensity, and velocity are calculated for corotating streams, neglecting effects of pressure gradients. The compression and rarefaction of the magnetic field depend sensitively on the initial field direction. By averaging over a typical stream, it is found that the average radial field intensity is inversely proportional to the square of the heliocentric distance, whereas the average intensity in the direction of the planets' motion does not vary in a simple way, consistent with deep space observations. Changes of field direction may be very large, depending on the initial angle; but when the initial angle at 0.1 AU is such that the base of the field line corotates with the sun, the spiral angle is the preferred direction at 1 AU. The theory is also applicable to nonstationary flows.

Burlaga, L. F.↗
DOE OSTI2014

Evaluation of a new commercial Monte Carlo dose calculation algorithm for electron beams

Purpose: In this report the authors present the validation of a Monte Carlo dose calculation algorithm (XiO EMC from Elekta Software) for electron beams. Methods: Calculated and measured dose distributions were compared for homogeneous water phantoms and for a 3D heterogeneous phantom meant to approximate the geometry of a trachea and spine. Comparisons of measurements and calculated data were performed using 2D and 3D gamma index dose comparison metrics. Results: Measured outputs agree with calculated values within estimated uncertainties for standard and extended SSDs for open applicators, and for cutouts, with the exception of the 17 MeV electron beam at extended SSD for cutout sizes smaller than 5 × 5 cm{sup 2}. Good agreement was obtained between calculated and experimental depth dose curves and dose profiles (minimum number of measurements that pass a 2%/2 mm agreement 2D gamma index criteria for any applicator or energy was 97%). Dose calculations in a heterogeneous phantom agree with radiochromic film measurements (>98% of pixels pass a 3 dimensional 3%/2 mm γ-criteria) provided that the steep dose gradient in the depth direction is considered. Conclusions: Clinically acceptable agreement (at the 2%/2 mm level) between the measurements and calculated data for measurements in water are obtained for this dose calculation algorithm. Radiochromic film is a useful tool to evaluate the accuracy of electron MC treatment planning systems in heterogeneous media.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1993

Effects of thermal-solutal convection on temperature and solutal fields under various gravitational orientations

Semiconductor crystals such as Hg(1-x)CD(x)Te grown by unidirectional solidification Bridgmann method have shown compositional segregations in both the axial and radial directions. Due to the wide separation between the liquidus and the solidus of its pseudobinary phase diagram, there is a diffusion layer of higher HgTe content built up in the melt near the melt-solid interface which gives a solute concentration gradient in the axial direction. The value of effective diffusion coefficient calculated from fitting of the data to 1D model varies with Hg(1-x)Cd(x)Te growth conditions. This indicates that the growth condition of the Hg(1-x)Cd(x)Te is not purely diffusion controlled. Because of the higher thermal conductivity in the melt than that in the crystal in the growth system, there is a thermal leakage through the fused silica crucible wall near the melt-solid interface. This gives a thermal gradient in the radial direction. Hart, and Thorpe, Hutt and Soulsby have shown that under such conditon a fluid will become convectively unstable as a result of different diffusitivities of temperature and solute. It is quite important to understand the effects of this thermosolute convection on the compositonal segregation in both axial and radial directions in the unidirectionally solidified crystals under various gravitational directions. To reach this goal, we start with a simplified problem to study the effects of thermal-solutal convection on the temperature and solutal fields under various gravitional orientations. We begin by reviewing model governing equations.

Wang, Jai-Ching↗
DOE OSTI2020

Localization in the SCAN meta-generalized gradient approximation functional leading to broken symmetry ground states for graphene and benzene

Density functional theory calculations play a central role in understanding chemical and solid-state systems. Progress depends on density functionals that accurately reproduce both energies, for thermochemistry, and properly describe ground states and other properties that are of interest. The Cr dimer, benzene and graphene are especially important benchmark systems for quantum chemistry and condensed matter physics. The Strongly Constrained and Appropriately Normed (SCAN) functional, which is an advanced meta-generalized gradient approximation functional that significantly improves molecular energies is shown to perform poorly for the Cr dimer. This is connected with its poor performance for itinerant solid-state magnets and is a consequence of over localization of electrons, thus illustrating an analogy between the Cr dimer and itinerant magnets. The Cr dimer is a notoriously difficult system for density functionals. However, we additionally find that SCAN predicts an incorrect symmetry broken ground state for 2D graphene and for the benzene molecule, which is surprising considering that ground states of these are known to be well described even by the simplest local density approximation. We show that SCAN overly favors localized spin polarized states, which is a serious deficiency of this approach. Thus, the challenge of finding density functionals that accurately treat both localized and delocalized electronic systems remains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Double Diffusive Convection in Materials Processing

A great number of crystals grown in space are plagued by convective motions which contribute to structural flaws. The character of these instabilities is not well understood but is associated with density variations in the presence of residual gravity (g-jitter). As a specific example, past HgCdTe crystal growth space experiments by Lehoczky and co-workers indicate radial compositional asymmetry in the grown crystals. In the case of HgCdTe the rejected component into the melt upon solidification is HgTe which is denser than the melt. The space grown crystals indicate the presence of three dimensional flow with the heavier HgTe-rich material clearly aligned with the residual gravity (0.55-1.55 micro g) vector. This flow stems from double-diffusive convection, namely, thermal and solutal buoyancy driven flow in the melt. The study of double-diffusive convection is multi-faceted and rather vast. In our investigation, we seek to focus on one specific aspect of this discipline that is of direct relevance to materials processing especially crystal growth, namely, the side ways heating regime. This problem has been widely studied, both experimentally and numerically, in the context of solar ponds wherein the system is characterized by a linear salt (solutal) gradient with an imposed lateral temperature gradient. The induced flow instabilities arise from the wide disparity between the fluid thermal diffusivity and the solute diffusivity. The extension of the analysis to practical crystal growth applications has however not been rigorously made and understood. One subtle but important difference in crystal growth systems is the fact that die system solute gradient is non-linear (typically exponential). Besides, the crystal growth problem has the added complexities of solidification, both lateral and longitudinal thermal gradients and segregation phenomena in systems where binary and ternary compounds are being grown. This paper treats the side ways heating problem alone in a model fluid system. Results from detailed numerical calculations, mainly two dimensional are provided. The interactions between a non-linear solute gradient and an imposed transverse thermal gradient are investigated. The buoyancy effects are treated in the traditional Boussinesq approximation and also in a more complete density formulation to address recent concerns of the first approach especially in simulations of the system response in a reduced gravity environment. Detailed flow, temperature and solute field plots along with heat and mass transfer results are presented in the paper. Implications to practical crystal growth systems as discerned from the modeling results are also explored and reported.

Ramachandra, Narayanan↗
NASA NTRS1973

On empirical models of the upper atmosphere in the polar regions.

The expression for the exospheric temperature in Jacchia's static diffusion models of the upper atmosphere has a discontinuous gradient at the poles. Therefore it cannot describe the true state of the upper atmosphere in the polar regions. Furthermore, it cannot be used to calculate quantities that depend on the derivative of the exospheric temperature, or the density, like pressure gradients, horizontal forces or horizontal heat fluxes. A modified expression for the exospheric temperature is suggested. This modification yields variables of state of the upper atmosphere that deviate little from Jacchia's values, but it has continuous gradient at the poles and is therefore more suitable for treating dynamical problems like the global wind pattern.

Blum, P. W.↗
DOE OSTI2015

Pressure dependence of electronic properties of BaI{sub 2}

We present Density Functional Theoretical (DFT) calculations of the electronic properties of scintillator material BaI{sub 2} under pressure which were carried out using Perdew-Burke-Ernzerhof genralized gradient approximation. We found that BaI{sub 2} is a direct band gap material with band gap calculated as 3.35 eV. The pressure effect on BaI{sub 2} indicates a linear monotonously decreasing band gap and increasing valence band width with pressure. We have observed the shifting of band extrema from the Γ point with pressure. The pressure coefficient of band gap is found to be −0.047 eV/GPa. The interatomic ionicity factor of BaI{sub 2} is found to be 0.51. Trends in bonding and ionicity under pressure are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

In this work, we present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calculate the electronic energy at finite temperature. As these energies typically have noise, numerical derivatives of the energy can be challenging to find reliably. In order to circumvent this problem, we use Gaussian process regression to model the energy and use analytical derivatives to produce the specific heat capacity. From there, we also calculate the entropy by numerical integration. We compare our results to cubic splines and finite differences in a variety of molecules in which Hamiltonians can be diagonalized exactly with full configuration interaction. We finally apply this method to look at larger molecules where exact diagonalization is not possible and make comparisons with more approximate ways to calculate the specific heat capacity and entropy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Engineering calculations for communications satellite systems planning

Observed solution times were analyzed for the extended gradient and cyclic coordinate search procedures. The times used in the analysis come from computer runs made during a previously-reported experiment conducted to assess the quality of the solutions to a BSS synthesis problem found by the two search methods. The results of a second experiment with a Fixed Satellite Service (FSS) test problem are also presented. Computational results are summarized for mixed integer programming approaches for solving FSS synthesis problems. A promising heuristic algorithm is described. A synthesis model is discussed for orbital arc allotment optimization. Research plans for the near future are also presented.

Reilly, C. H.↗
NASA NTRS1952

A Theoretical and Experimental Investigation of the Influence of Temperature Gradients on the Deformation and Burst Speeds of Rotating Disks

The purposes of this investigation were to evaluate the influence of temperature gradients and to test the validity of a recently developed method of calculating plastic flow in disks by comparing the calculated results with experimental observations. Short-time spin tests on parallel-sided, 10-inch-diameter disks were conducted under conditions that subject the disks to a range of temperatures from 70 to 1440 F. The agreement between the theoretical and experimental results was good over the range of temperature conditions investigated. Temperature gradients produced little reduction in the burst speed of the disks which had a high ductility..

LOADS AND STRESSES, STRUCTURAL↗
NASA NTRS1993

Numerical calculations of the linear response of a gaseous disk to a protoplanet

Numerical calculations of the linear response of a 2D gaseous disk to the perturbations induced by a protoplanet and the corresponding torque are presented. When the pressure gradient is taken into account, torques are increased in disks with gradients in either surface density and sound speed, the effect of the latter being much greater for the same-sized gradient as measured by the power law index. The torques in turn may be used to calculate timescales for orbital migration of protoplanets.

Korycansky, D. G.↗
NASA NTRS1998

Application of color Doppler flow mapping to calculate orifice area of St Jude mitral valve

BACKGROUND: The effective orifice area (EOA) of a prosthetic valve is superior to transvalvular gradients as a measure of valve function, but measurement of mitral prosthesis EOA has not been reliable. METHODS AND RESULTS: In vitro flow across St Jude valves was calculated by hemispheric proximal isovelocity surface area (PISA) and segment-of-spheroid (SOS) methods. For steady and pulsatile conditions, PISA and SOS flows correlated with true flow, but SOS and not PISA underestimated flow. These principles were then used intraoperatively to calculate cardiac output and EOA of newly implanted St Jude mitral valves in 36 patients. Cardiac output by PISA agreed closely with thermodilution (r=0.91, Delta=-0.05+/-0.55 L/min), but SOS underestimated it (r=0.82, Delta=-1.33+/-0.73 L/min). Doppler EOAs correlated with Gorlin equation estimates (r=0.75 for PISA and r=0.68 for SOS, P<0.001) but were smaller than corresponding in vitro EOA estimates. CONCLUSIONS: Proximal flow convergence methods can calculate forward flow and estimate EOA of St Jude mitral valves, which may improve noninvasive assessment of prosthetic mitral valve obstruction.

NASA Discipline Cardiopulmonary↗