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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Systematic investigation on topological properties of layered GaS and GaSe under strain

The topological properties of layered β-GaS and ε-GaSe under strain are systematically investigated by ab initio calculations with the electronic exchange-correlation interactions treated beyond the generalized gradient approximation (GGA). Based on the GW method and the Tran-Blaha modified Becke-Johnson potential approach, we find that while ε-GaSe can be strain-engineered to become a topological insulator, β-GaS remains a trivial one even under strong strain, which is different from the prediction based on GGA. The reliability of the fixed volume assumption rooted in nearly all the previous calculations is discussed. By comparing to strain calculations with optimized inter-layer distance, we find that the fixed volume assumption is qualitatively valid for β-GaS and ε-GaSe, but there are quantitative differences between the results from the fixed volume treatment and those from more realistic treatments. This work indicates that it is risky to use theoretical approaches like GGA that suffer from the band gap problem to address physical properties, including, in particular, the topological nature of band structures, for which the band gap plays a crucial role. In the latter case, careful calibration against more reliable methods like the GW approach is strongly recommended.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Linear optical response of finite systems using multishift linear system solvers

We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

A solution scheme for the Euler equations based on a multi-dimensional wave model

A scheme for the solution of scalar advection on an unstructured mesh has been developed, tested, and extended to the Euler equations. The scheme preserves a linear function exactly, and yields nearly monotone results. The flux function associated with the Euler scheme is based on a discrete 'wave model' for the system of equations. The wave model decomposes the solution gradient at a location into shear waves, entropy waves and acoustic waves and calculates the speeds, strengths and directions associated with the waves. The approach differs from typical flux-difference splitting schemes in that the waves are not assumed to propagate normal to the faces of the control volumes; directions of propagation of the waves are instead computed from solution-gradient information. Results are shown for three test cases, and two different wave models. The results are compared to those from other approaches, including MUSCL and Galerkin least squares schemes.

Powell, Kenneth G.↗
NASA NTRSDate not supplied

Aviary: An Open-Source Multidisciplinary Design, Analysis, and Optimization Tool for Modeling Aircraft With Analytic Gradients

Demands on aircraft design methods in recent years have begun to require increasingly higher amounts of coupling between disciplines and have also begun to require optimization in order to satisfy competing objectives involving large numbers of parameters that define unconventional configurations. These expanding requirements have amplified a need for new and improved aircraft design, analysis, and optimization codes that are capable of performing coupled design exploiting analytic gradients where possible. Aviary is a multidisciplinary design optimization and analysis framework which allows for tightly coupled simultaneous aircraft and subsystem design using analytic gradients. Aviary has employed the methods of two legacy aircraft analysis tools to provide native analytically differentiated calculations for five different disciplines, and it also has the ability to couple in external discipline analysis tools, whether or not those tools can provide analytic gradients. Preliminary examples and modeling efforts have shown Aviary’s ability to effectively model novel concepts and explore large and non-intuitive design spaces. Finally, a multi-level user interface in Aviary creates an easy entry point for users with any level of multidisciplinary design, analysis, and optimization experience.

multidisciplinary↗
DOE OSTI2015

Stellar metallicity gradients in SDSS galaxies

We infer stellar metallicity and abundance ratio gradients for a sample of red galaxies in the Sloan Digital Sky Survey (SDSS) Main galaxy sample. Because this sample does not have multiple spectra at various radii in a single galaxy, we measure these gradients statistically. We separate galaxies into stellar mass bins, stack their spectra in redshift bins, and calculate the measured absorption-line indices in projected annuli by differencing spectra in neighboring redshift bins. After determining the line indices, we use stellar population modeling from the EZ-Ages software to calculate ages, metallicities, and abundance ratios within each annulus. Our data cover the central regions of these galaxies, out to slightly higher than 1R{sub e}. We find detectable gradients in metallicity and relatively shallow gradients in abundance ratios, similar to results found for direct measurements of individual galaxies. The gradients are only weakly dependent on stellar mass, and this dependence is well correlated with the change of R{sub e} with mass. Based on these data, we report mean equivalent widths, metallicities, and abundance ratios as a function of mass and velocity dispersion for SDSS early-type galaxies, for fixed apertures of 2.5 kpc and of 0.5R{sub e}.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Detailed mathematical models of a radioisotope thermoelectric generator.

Two new models for the design and performance analysis of RTG's are outlined in this paper. The first model assumes a small-signal transient-type calculational sequence that permits the separation of steady-state operation of the generator from its dynamic behavior. The second model uses a numerical (finite difference) solution of the performance equations of the RTG. Both models enable the investigation of transient and steady-state performance of RTG's. Simplifying assumptions have been kept to a minimum in the new RTG models and these models enable the inclusion of generator end losses, axial temperature gradients and heat interchange between thermoelements and thermal insulation in RTG performance calculations in a self-consistent manner.

Dewinter, F.↗
NASA NTRS1985

Predicted continuum spectra of type II supernovae - LTE results

The continuum spectral energy distribution of the flux emerging from type II supernovae is calculated from quasi-static radiative transfer through a power-law density gradient, assuming radiative equilibrium and LTE. It is found that the Balmer jump disappears at high effective temperatures and low densities, while the spectrum resembles that of a dilute blackbody but is flatter with a sharper cutoff at the short-wavelength end. A significant UV excess is found in all models calculated. The calculation should be considered exploratory because of significant effects which are anticipated to arise from departure from LTE.

Shaviv, G.↗
NASA NTRS1977

Alfven wave propagation in a density gradient in sunspots

In view of the possible generation of Alfven waves in sunspots, a calculation is presented which estimates the ratio of the upward to the downward Alfven-wave flux in sunspots. Only a slight downward preferential propagation is found, so that sufficient Alfven cooling predicts high turbulent umbral velocities, of the order of 3 km/s.

Geronicolas, E. A.↗
NASA NTRS1981

Modified MEE Industries static thermal gradient diffusion cloud chamber

The experiments performed at the Workshop were undertaken to confirm the calculated sample volume, determine the usable range of supersaturation, and minimum detectable size. Comparison of absolute CCN concentrations with other state-of-the-art continuous flow diffusion chambers at supersaturations near 1 percent indicated that the volume used produced CCN concentrations well within the range of CCN concentrations determined at the workshop. This agreement is interpreted to mean the sample volume was correct. Direct measurements of the beam geometry done in the laboratory indicated a factor of 4-5 error. This error is apparently due to the larger apparent visible beam diameter versus the actual usable beam diameter given the droplet illumination, chamber optical geometry, microscope optics and film characteristics.

Borys, R. D.↗
NASA NTRS2003

Translocation of a Polymer Chain across a Nanopore: A Brownian Dynamics Simulation Study

We carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient). The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient across the wall), we focused on the latter case in our studies. Calculation of radius of gyrations at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tubelike pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied, attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Tian, Pu↗
NASA NTRS1993

Time-dependent modulation of galactic cosmic rays by merged interaction regions

Models that solve the one-dimensional, solar modulation equation have reproduced the 11-year galactic cosmic ray using functional representations of global merged interaction regions (MIRs). This study extends those results to the solution of the modulation equation with explicit time dependence. The magnetometers on Voyagers 1 and 2 provide local magnetic field intensities at regular intervals, from which one calculates the ratio of the field intensity to the average local field. These ratios in turn are inverted to form diffusion coefficients. Strung together in radius and time, these coefficents then fall and rise with the strength of the interplanetary magnetic field, becoming representations of MIRs. These diffusion coefficients, calculated locally, propagate unchanged from approx. 10 AU to the outer boundary (120 AU). Inside 10 AU, all parameters, including the diffusion coefficient are assumed constant in time and space. The model reproduces the time-intensity profiles of Voyager 2 and Pioneer 10. Radial gradient data from 1982-1990 between Pioneer 10 and Voyager 2 are about the same magnitude as those calculated in the model. It is also shows agreement in rough magnitude with the radial gradient between Pioneer 10 and 1 AU. When coupled with enhanced, time-dependent solar wind speed at the probe's high latitude, as measured by independent observers, the model also follows Voyager 1's time-intensity profile reasonably well, providing a natural source the model also follows Voyager 1's time-intensity profile reasonably well, providing a natural source for the observed negative latitudinal gradients. The model exhibits the 11-year cyclical cosmic ray intensity behavior at all radii, including 1 AU, not just at the location of the spacecraft where the magnetic fields are measured. In addition, the model's point of cosmic ray maximum correctly travels at the solar wind speed, illustrating the well-known propagation of modulation. Finally, at least in the inner heliosphere this model accounts for the delay experienced by lower-rigidity protons in reaching their time-intensity peak. The actual delays in this model, however, are somewhat smaller than the data. In the outer heliosphere the models sees no delays, and the data are ambiguous as to their existence. It appears that strong magnetic field compression regions (merged interaction regions) that are 3-4 times the average field strength can, at least in a helioequatorial band, disrupt effects, such as drifts, that could dominate in quieter magnetic fields. The question remains: Is the heliosphere ever quiet enough to allow such effects to be unambiguously measured, at least in the midlatitudes?

Perko, J. S.↗
NASA NTRS1990

Thermocapillary convection in a model float-zone

A finite-element method has been used to study thermocapillary convection in a model of relevance to the float-zone, crystal-growth process. The geometry consists of a pair of horizontal isothermal surfaces with a Boussinesq liquid suspended between them. Because of the variation of surface tension with temperature, the temperature gradient along the free surface drives thermocapillary convection. The free surface is allowed to deform and its location is calculated along with the velocity and temperature fields. Cases in which thermocapillarity dominates and others in which it interacts with an unstable axial buoyancy gradient are treated. In order to obtain information of possible interest to potential microgravity applications, the influence of the Grashof number is investigated.

Neitzel, G. P.↗
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Deformation accommodating periodic computational domain for a uniform velocity gradient

Many multiscale methods for granular materials use periodic computational domains to consider particle scale interactions and then calculate the stress to drive the continuum scale calculations. For problems involving large material deformations, the computation domain often needs to be reinitialized because of the distortion, causing the loss of the history information of the system. This work introduces an algorithm to accommodate a large deformation of the material while maintaining the computational domain cuboid to avoid the domain reinitialization during the computation. The algorithm uses a rotating frame of reference, in which the velocity gradient can be represented by an upper triangular matrix. The deformation caused by the upper triangular matrix is treated by the image system implied in the periodicity to maintain the computational domain cuboid. The effect from the rotation of the reference frame is considered using the inertial forces. Finally, simulations of simple and pure shear motions are carried out to illustrate the algorithm.

42 ENGINEERING↗
DOE OSTI2024

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for enhanced performance, which enables the calculation of first-order static response properties on medium-sized molecular systems using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. We evaluate the accuracy of our method by benchmarking it against the canonical CCSD(T) reference for nuclear gradients, dipole moments, and geometry optimizations. In addition, we demonstrate the possibility of property calculations for chemically interesting systems through the computation of bond orders and Mössbauer spectroscopy parameters for a [NiFe]-hydrogenase active site model, along with the simulation of infrared spectra via ab initio LNO-CC molecular dynamics for a protonated water hexamer.

Chemistry↗
DOE OSTI2014

SU-E-J-37: Combining Proton Radiography and X-Ray CT Information to Better Estimate Relative Proton Stopping Power in a Clinical Environment

Purpose: In standard proton therapy clinical practice, proton stopping power uncertainties are in the order of 3.5%, which affects the ability of placing the proton Bragg peak at the edge of the tumor. The innovating idea of this project is to approach the uncertainty problem in RSP by using combined information from X-ray CT and proton radiography along a few beam angles. In addition, this project aims to quantify the systematic error introduced by the theoretical models (Janni, ICRU49, Bischel) for proton stopping power in media. Methods: A 3D phantom of 36 cm3 composed of 9 materials randomly placed is created. Measured RSP values are obtained using a Gammex phantom with a proton beam. Theoretical RSP values are calculated with Beth-Block equation in combination with three databases (Janni, ICRU49 and Bischel). Clinical RSP errors are simulated by introducing a systematic (1.5%, 2.5%, 3.5%) and a random error (+/−0.5%) to the theoretical RSP. A ray-tracing algorithm uses each of these RSP tables to calculate energy loss for proton crossing the phantom through various directions. For each direction, gradient descent (GD) method is done on the clinical RSP table to minimize the residual energy difference between the simulation with clinical RSP and with theoretical RSP. The possibility of a systematic material dependent error is investigated by comparing measured RSP to theoretical RSP as calculated from the three models. Results: Using 10,000 iterations on GD algorithm, RSP differences between theoretical values and clinical RSP have converged (<1%) for each error introduced. Results produced with ICRU49 have the smallest average difference (0.021%) to the measured RSP. Janni (1.168%) and Bischel (−0.372%) database shows larger systematic errors. Conclusion: Based on these results, ray-tracing optimisation using information from proton radiography and X-ray CT demonstrates a potential to improve the proton range accuracy in a clinical environment.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

Method for computationally efficient design of dielectric laser accelerator structures

Here, dielectric microstructures have generated much interest in recent years as a means of accelerating charged particles when powered by solid state lasers. The acceleration gradient (or particle energy gain per unit length) is an important figure of merit. To design structures with high acceleration gradients, we explore the adjoint variable method, a highly efficient technique used to compute the sensitivity of an objective with respect to a large number of parameters. With this formalism, the sensitivity of the acceleration gradient of a dielectric structure with respect to its entire spatial permittivity distribution is calculated by the use of only two full-field electromagnetic simulations, the original and ‘adjoint’. The adjoint simulation corresponds physically to the reciprocal situation of a point charge moving through the accelerator gap and radiating. Using this formalism, we perform numerical optimizations aimed at maximizing acceleration gradients, which generate fabricable structures of greatly improved performance in comparison to previously examined geometries.

43 PARTICLE ACCELERATORS↗