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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics

The explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT) has increasingly become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. Here, in this Perspective, we provide a nontechnical discussion of how this first-principles simulation approach has been used to gain novel physical insights into nonequilibrium electron dynamics phenomena in recent years. Following a concise overview of the RT-TDDFT methodology from a practical standpoint, we discuss our recent studies on the electronic stopping of DNA in water and the Floquet topological phase as examples. Our discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. We then discuss existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamic phenomena and systems.

Hamiltonians↗
NASA NTRS2006

Molecular Rayleigh Scattering Diagnostic for Dynamic Temperature, Velocity, and Density Measurements

A molecular Rayleigh scattering technique is developed to measure dynamic gas temperature, velocity, and density in unseeded turbulent flows at sampling rates up to 16 kHz. A high power CW laser beam is focused at a point in an air jet plume and Rayleigh scattered light is collected and spectrally resolved. The spectrum of the light, which contains information about the temperature and velocity of the flow, is analyzed using a Fabry-Perot interferometer. The circular interference fringe pattern is divided into four concentric regions and sampled at 1 and 16 kHz using photon counting electronics. Monitoring the relative change in intensity within each region allows for measurement of gas temperature and velocity. Independently monitoring the total scattered light intensity provides a measure of gas density. A low speed heated jet is used to validate the measurement of temperature fluctuations and an acoustically excited nozzle flow is studied to validate velocity fluctuation measurements. Power spectral density calculations of the property fluctuations, as well as mean and fluctuating quantities are presented. Temperature fluctuation results are compared with constant current anemometry measurements and velocity fluctuation results are compared with constant temperature anemometry measurements at the same locations.

Mielke, Amy R.↗
DOE OSTI2023

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

Low Density Supersonic Decelerator Flight Dynamics Test-1 Flight Design and Targeting

NASA's Low Density Supersonic Decelerator (LDSD) program was established to identify, develop, and eventually qualify to Test [i.e. Technology] Readiness Level (TRL) - 6 aerodynamic decelerators for eventual use on Mars. Through comprehensive Mars application studies, two distinct Supersonic Inflatable Aerodynamic Decelerator (SIAD) designs were chosen that afforded the optimum balance of benefit, cost, and development risk. In addition, a Supersonic Disk Sail (SSDS) parachute design was chosen that satisfied the same criteria. The final phase of the multi-tiered qualification process involves Earth Supersonic Flight Dynamics Tests (SFDTs) within environmental conditions similar to those that would be experienced during a Mars Entry, Descent, and Landing (EDL) mission. The first of these flight tests (i.e. SFDT-1) was completed on June 28, 2014 with two more tests scheduled for the summer of 2015 and 2016, respectively. The basic flight design for all the SFDT flights is for the SFDT test vehicle to be ferried to a float altitude of 120 kilo-feet by a 34 thousand cubic feet (Mcf) heavy lift helium balloon. Once float altitude is reached, the test vehicle is released from the balloon, spun-up for stability, and accelerated to supersonic speeds using a Star48 solid rocket motor. After burnout of the Star48 motor the vehicle decelerates to pre-flight selected test conditions for the deployment of the SIAD system. After further deceleration with the SIAD deployed, the SSDS parachute is then deployed stressing the performance of the parachute in the wake of the SIAD augmented blunt body. The test vehicle/SIAD/parachute system then descends to splashdown in the Pacific Ocean for eventual recovery. This paper will discuss the development of both the test vehicle and the trajectory sequence including design trade-offs resulting from the interaction of both engineering efforts. In addition, the SFDT-1 nominal trajectory design and associated sensitivities will be discussed as well as an overview of the on-board flight software used to trigger and sequence the main flight events necessary to deploy the deceleration technologies. Finally, as-flown performance of the SFDT-1 system will be discussed.

Ivanov, Mark↗
DOE OSTI2023

X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula

Here, we study ab initio approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula that expresses the inelastic contribution in terms of the dielectric function. We study the electronic dynamic structure factor computed from the Mermin dielectric function using an ab initio electron-ion collision frequency in comparison to computations using a linear-response time-dependent density functional theory (LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion of free-free and bound-free contributions to the scattering signal. A separate treatment of these contributions, where only the free-free part follows the Mermin dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium, but breaks down for highly compressed matter where the bound states become pressure ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on beryllium demonstrating strong deviations from the plasma conditions inferred with traditional analytic models at small scattering angles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2021

Modeling the Effects of Liquid-to-Gas Density Ratio on Slosh Dynamics

Mechanical models are commonly used in Guidance, Navigation and Controls (GN&C) system-level models to represent propellant slosh forces on launch vehicles and spacecraft. The slosh model parameters are typically predicted using semi-empirical analytical methods that are based on experimental data for high liquid-to-gas density ratios (such as water and air at standard sea level conditions). Model parameter calculations typically neglect any contribution to slosh dynamics from the gas phase. However, some cryogenic propellant systems operate in conditions where the density ratio can be orders of magnitude smaller. Analytical and computational modeling was used in this effort to investigate the effects of liquid-to-gas density ratio on slosh dynamics. No experimental data nor previous studies are available at this time that quantify the effect of liquid-to-gas density ratio on slosh dynamics. However, in a recent CFD study, results showed that density ratio can have a significant effect on slosh model parameters. In this study, a dual pendulum slosh model was created that distinctly represents both liquid and gas phase dynamics. Solution of the model, which invokes the Euler-Lagrange equations of motion, demonstrates that slosh frequency is a combination of liquid slosh frequency and gas phase slosh frequency. Additionally, it shows that slosh mass is reduced due to the opposing motion of the gas phase with respect to that of the liquid phase. The slosh model parameter trends were verified using Computational Fluid Dynamics (CFD) analysis results for various liquid-to-gas density ratios, tanks, and fill levels.

Christopher D Moore↗
NASA NTRS1977

Evaluation of a low-density polyimide foam in a dynamic, high temperature environment

A low density polyimide foam material was tested in an arc tunnel to determine its potential for heat shield application on aerospace vehicles. The results show that the material has some reuse potential at surface temperatures as high as 750 K. When a black refractory paint was applied to the surface of the material, the surface recession was negligible at 750 K. An analytical thermal conductivity was derived for this material which, combined with measured thermal property values, can be used to make preliminary design thickness calculations for heat shield applications.

Pittman, C. M.↗
DOE OSTI2021

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach

During plastic deformation of crystalline materials, point defects such as vacancies and interstitials are generated by jogs on moving dislocations. A detailed model for jog formation and transport during plastic deformation was developed within the vector density-based continuum dislocation dynamics framework. Here as a part of this model, point defect generation associated with jog transport was formulated in terms of the volume change due to the non-conservative motion of jogs. Balance equations for the vacancies and interstitials including their rate of generation due to jog transport were also formulated. A two-way coupling between point defects and dislocation dynamics was then completed by including the stress contributed by the eigen-strain of point defects. A jog drag stress was further introduced into the mobility law of dislocations to account for the energy dissipation during point defects generation. A number of test problems and a fully coupled simulation of dislocation dynamics and point defects generation and diffusion were performed. The results show that there is an asymmetry of vacancy and interstitial generation due to the different formation energies of the two types of defects. The results also show that a higher hardening rate and a higher dislocation density are obtained when the point defect generation mechanism is coupled to dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1981

Orbital environment dynamics

Diurnal density variations of the upper atmosphere are described. Temperature distribution above the thermopause were mapped and extremes of temperature variation over the 11-year solar cycle were determined. Day and nigth density profiles in the upper atmosphere at sunspot minimum and at a time of exceptionally high solar activity are presented.

Smith, R. E.↗