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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

A time-dependent approach for calculating steady inverse boundary-layer flows with separation

An unsteady inverse boundary-layer method is developed which can be used to calculate steady flows with separation. Two versions of Keller's box method with the Mechul function formulation developed by Cebeci (1976) are employed, depending on the complexity of the flow. The regular box is employed in regions of positive streamwise velocity component u, whereas the zigzag box is employed in regions where u becomes negative (t greater than 0). The regular box with the FLARE approximation is employed when t = 0 and u becomes negative in some region across the layer. Results of calculations show that the use of a time-dependent inverse boundary-layer method in which time is used as an iteration parameter provides a good approach in improving the accuracy of the solutions obtained from the FLARE approximation.

Cebeci, T.↗
NASA NTRS1974

Computation of steady nozzle flow by a time-dependent method

The equations of motion governing steady, inviscid flow are of a mixed type, that is, hyperbolic in the supersonic region and elliptic in the subsonic region. These mathematical difficulties may be removed by using the so-called time-dependent method, where the governing equations become hyperbolic everywhere. The steady-state solution may be obtained as the asymptotic solution for large time. The object of this research was to develop a production type computer program capable of solving converging, converging-diverging, and plug two-dimensional nozzle flows in computational times of 1 min or less on a CDC 6600 computer.

Cline, M. C.↗
DOE OSTI2024

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations

Here we extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well as frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

SynopFrame: Multiscale time-dependent visual abstraction framework for analyzing DNA nanotechnology simulations

We present an open-source framework, SynopFrame, that allows DNA nanotechnology (DNA-nano) experts to analyze and understand molecular dynamics simulation trajectories of their designs. We use a multiscale multi-dimensional abstraction space, connect the representations to a projected conformational space plot of the structure’s temporal sequence, and thus enable experts to analyze the dynamics of their structural designs and, specifically, failure cases of the assembly. In addition, our time-dependent abstraction representation allows the biologists, for the first time in a smooth and structurally clear way, to identify and observe temporal transitions of a DNA-nano design from one configuration to another, and to highlight important periods of the simulation for further analysis. We realize SynopFrame as a dashboard of the different synchronized 3D spatial and 2D schematic visual representations, with a color overlay to show essential properties such as the status of hydrogen bonds. The linking of the spatial, schematic, and abstract views ensures that users can effectively analyze the high-frequency motion. We also categorize the status of the hydrogen bonds into a new format to allow us to color-encode it and overlay it on the representations. To demonstrate the utility of SynopFrame, we describe example usage scenarios and report user feedback.

Abstraction space↗
NASA NTRS1989

Time dependent inflow-outflow boundary conditions for 2D acoustic systems

An analysis of the number and form of the required inflow-outflow boundary conditions for the full two-dimensional time-dependent nonlinear acoustic system in subsonic mean flow is performed. The explicit predictor-corrector method of MacCormack (1969) is used. The methodology is tested on both uniform and sheared mean flows with plane and nonplanar sources. Results show that the acoustic system requires three physical boundary conditions on the inflow and one on the outflow boundary. The most natural choice for the inflow boundary conditions is judged to be a specification of the vorticity, the normal acoustic impedance, and a pressure gradient-density gradient relationship normal to the boundary. Specification of the acoustic pressure at the outflow boundary along with these inflow boundary conditions is found to give consistent reliable results. A set of boundary conditions developed earlier, which were intended to be nonreflecting is tested using the current method and is shown to yield unstable results for nonplanar acoustic waves.

Watson, Willie R.↗
NASA NTRS2002

Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

Weisman, Jennifer L.↗
DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗
NASA NTRS1989

Numerical solution of the incompressible Navier-Stokes equations for steady-state and time-dependent problems

An algorithm for the solution of the incompressible Navier-Stokes equations in three-dimensional generalized curvilinear coordinates is presented. The algorithm can be used to compute both steady-state and time-dependent flow problems. The algorithm is based on the method of artificial compressibility and uses a higher-order flux-difference splitting technique for the convective terms and a second-order central difference for the viscous terms. The steady-state solution of flow through a square duct with a 90 deg bend is computed and the results are compared with experimental data. Good agreement is observed. A comparison with an analytically known exact solution is then performed to verify the time accuracy of the algorithm. Finally, the flow through an artificial heart configuration with moving boundaries is calculated and presented.

Rogers, Stuart E.↗
DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamical structure factors of warm dense matter from time-dependent orbital-free and mixed-stochastic-deterministic density functional theory

Abstract We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using time-dependent orbital-free density functional theory (TD-OF-DFT) and mixed-stochastic-deterministic (mixed) Kohn Sham TD-DFT (KS TD-DFT). WDM is an intermediate phase of matter found in planetary cores and laser-driven experiments, where the accurate calculation of the DSF is critical for interpreting x-ray Thomson scattering measurements. Traditional TD-DFT methods, while highly accurate, are computationally expensive, motivating the exploration of TD-OF-DFT and mixed TD-KS-DFT as more efficient alternatives. We applied these methods to experimentally measured WDM systems, including solid-density aluminum and beryllium, compressed beryllium, and carbon–hydrogen mixtures. Our results show that TD-OF-DFT requires a dynamical kinetic energy potential in order to qualitatively capture the plasmon response. Additionally, it struggles with capturing bound electron contributions. In contrast, mixed TD-KS-DFT offers greater accuracy in distinguishing bound and free electron effects, aligning well with experimental data, though at a higher computational cost. This study highlights the trade-offs between computational efficiency and accuracy, demonstrating that TD-OF-DFT remains a valuable tool for rapid scans of parameter space, while mixed TD-KS-DFT should be preferred for high-fidelity simulations. Our findings provide insight into the future development of DFT methods for WDM and suggest potential improvements for TD-OF-DFT.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pseudospectral particle-in-cell formulation with arbitrary charge and current-density time dependencies for the modeling of relativistic plasmas

This paper introduces a formulation of the particle-in-cell (PIC) method for the modeling of relativistic plasmas, that leverages the ability of the pseudospectral analytical time-domain solver (PSATD) to handle arbitrary time dependencies of the charge and current densities during one PIC cycle (applied to second-order polynomial dependencies here). Here, the formulation is applied to a modified set of Maxwell's equations that was proposed earlier in the context of divergence cleaning, and to recently proposed extensions of the PSATD-PIC algorithm. Detailed analysis and testings revealed that, under some condition, the formulation can expand the range of numerical parameters under which PIC simulations are stable and accurate when modeling relativistic plasmas such as, e.g., plasma-based particle accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation

We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm that is both insensitive to the rapid changes of the time-dependent Hamiltonian and exhibits commutator scaling. Our method can be used for efficient Hamiltonian simulation in the interaction picture. In particular, we demonstrate that for the simulation of the Schrödinger equation, our method exhibits superconvergence and achieves a surprising second order convergence rate, of which the proof rests on a careful application of pseudo-differential calculus. Numerical results verify the effectiveness and the superconvergence property of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1978

Time-dependence of sea-ice concentration and multiyear ice fraction in the Arctic Basin

Microwave images of sea ice obtained by Nimbus-5 and the NASA CV-990 airborne laboratory are used to determine the time variation of the sea-ice concentration and multiyear ice fraction within the pack ice in the Arctic Basin. The images, constructed from data acquired from the electrically scanned microwave radiometer, are analyzed for four seasons during 1973-1975. Observations indicate significant variations in the sea-ice concentration in the spring, late fall, and early winter. Sea-ice concentrations as low as 50% were detected in large areas in the interior of the Arctic polar sea-ice pack. The applicability of passive-microwave remote sensing for monitoring the time dependence of sea-ice concentration is considered.

Gloersen, P.↗
NASA NTRS2003

Failure Criterion For Isotropic Time Dependent Materials Which Accounts for Multi-Axial Loading

The Space Shuttle's Reusable Solid Rocket Motor (RSRM) nozzle program has recently conducted testing to characterize the effects of multi-axial loading, temperature and time on the failure characteristics of TIGA321, EA913NA, EA946 (three filled epoxy adhesives). From the test data a "Multi-Axial, Temperature, and Time Dependent" or MATT failure criterion was developed. It is shown that this criterion simplifies, for constant load and constant load rate conditions, into a form that can be easily used for stress analysis. Failure for TIGA321 and EA913NA are characterized below their glass transition temperature. Failure for EA946 is characterized for conditions that pass through its glass transition. The MATT failure criterion is shown to be accurate for a wide range of conditions for these adhesives.

Richardson, D. E.↗
NASA NTRS2002

Improved Multi-Axial, Temperature and Time Dependent (MATT) Failure Model

An extensive effort has recently been completed by the Space Shuttle's Reusable Solid Rocket Motor (RSRM) nozzle program to completely characterize the effects of multi-axial loading, temperature and time on the failure characteristics of three filled epoxy adhesives (TIGA 321, EA913NA, EA946). As part of this effort, a single general failure criterion was developed that accounted for these effects simultaneously. This model was named the Multi- Axial, Temperature, and Time Dependent or MATT failure criterion. Due to the intricate nature of the failure criterion, some parameters were required to be calculated using complex equations or numerical methods. This paper documents some simple but accurate modifications to the failure criterion to allow for calculations of failure conditions without complex equations or numerical techniques.

Richardson, D. E.↗
NASA NTRS1973

The time dependent magnetization of fine-grained iron in lunar breccias

Lunar breccias of low metamorphic grade offer a unique opportunity to investigate the magnetic properties of dispersed fine-grained iron. These rocks exhibit a pronounced time-dependent magnetization whose acquisition and decay are well explained by Neel's single-domain theory. The effect is due to iron grains in the range from 120 to 150 A in diameter, which covers the transition from superparamagnetic to stable single-domain behavior.

Gose, W. A.↗