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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Photoionization Models for High Density Gas

Relativistically broadened and redshifted 6.4 – 6.9 keV iron K lines are observed from many accretion powered objects, including X-ray binaries and active galactic nuclei(AGN). Existence of gas close to the central engine implies large radiation intensities and correspondingly large gas densities if the gas is to remain partially ionized. Simple estimates indicate that high gas densities are needed to allow survival of iron against ionization. These are high enough that rates for many atomic processes are affected by mechanisms related to interactions with nearby ions and electrons. Radiation intensities are high enough that stimulated processes can be important. Most models currently in use for interpreting relativistic lines use atomic rate coefficients designed for use at low densities and neglect stimulated processes. In our work so far we have presented atomic structure calculations with the goal of providing physically appropriate models at densities consistent with line-emitting gas near compact objects. In this paper we apply these rates to photoionization calculations, and produce ionization balance curves and X-ray emissivities and opacities which are appropriate for high densities and high radiation intensities. The final step in our program will be presented in a subsequent paper: Model atmosphere calculations which incorporate these rates into synthetic spectra.

T Kallman↗
DOE OSTI2017

A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Novel Analytical Population Tumor Control Probability Model Includes Cell Density and Volume Variations: Application to Canine Brain Tumor

Tumor control probability (TCP) models based on Poisson statistics characterize the distribution of surviving clonogens. Thus enabling the calculation of TCP for individuals. To mathematically describe clinically observed survival data of patient cohorts it is necessary to extend the Poisson TCP model. This is typically done by either incorporating variations of model parameters or by using an empirical logistic model. The purpose of this work is the development of an analytical population TCP model by mechanistic extension of the Possion model.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La 1-x Sr x MnO 3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., La$x\atop{A}$) V A "' of a V A "' -V B "' cluster, where La$x\atop{A}$, V A "' and V B "' are La 3+ , A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V A "' -V B "' is the first nearest-neighbor V A "' and V B "' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$x\atop{A}$ hop into a V A "'. This decrease in the cation migration barrier is attributed to the presence of the V B "' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.

03 NATURAL GAS↗
NASA NTRS2000

A Coupled Plasma-Sheath Model for High Density Sources

High density, low pressure plasmas are used for etching and deposition in microelectronics fabrication processes. The process characteristics are strongly determined by the ion energy distribution (IED) and the ion flux arriving at the substrate that are responsible for desorption of etch products and neutral dissociation at the surface. The ion flux and energy are determined by a self- consistent modeling of the bulk plasma, where the ions and the neutral radicals are produced, and the sheath, where the ions are accelerated. Due to their widely different time scales, it is a formidable task to self-consistently resolve non-collisional sheath in a high density bulk plasma model. In this work, we first describe a coupled plasma-sheath model that attempts to resolve the non-collisional sheath in a reactor scale model. Second, we propose a semianalytical radio frequency (RF) sheath model to improve ion dynamics.

Bose, Deepak↗
DOE OSTI2023

Eulerian finite element implementations of a dislocation density-based continuum model

In Eulerian finite element simulations, the mesh moves relative to the material. After every change of position between the mesh and the material, the state variables are interpolated to the new mesh position, which is referred to as advection. Large strain crystal plasticity models are based on the multiplicative decomposition of the total deformation gradient. Further, the stress is evaluated as a function of the thermoelastic strain, temperature, and other state variables. Advection of tensor quantities, such as the strain, is coupled with possibly significant advection errors. In an effort to reduce the advection errors, we develop two rate forms of an established dislocation density-based continuum model. To that end, we replace the multiplicative decomposition of the deformation gradient with the additive decomposition of the velocity gradient, and define the stress rate instead of the total stress. The Eulerian implementation is compared with Lagrangian calculations, and two numerical examples with severe deformation levels are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Eulerian finite element simulations of the drop weight impact test with a dislocation Density-based continuum model

During a drop weight impact test, the kinetic energy of the falling weight is transferred into the sample resting on the anvil. The plastic deformation in the sample is an important mechanism for the dissipation of the input kinetic energy. We use Eulerian finite element analysis to simulate the deformation and temperature evolution in a 1,3,5-trinitro-1,3,5-triazine (RDX) sample consisting of multiple crystals. In Eulerian finite element simulations, the mesh moves relative to the material. After every change of position between the mesh and the material, the state variables are interpolated to the new mesh position, i.e., advection. In an effort to reduce the advection errors, we use a rate form of a dislocation density-based continuum model by Luscher et al. Here, the simulations predict localization of plastic deformation, and plastic dissipation as a significant source of heat generation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Extracting model-independent nuclear level densities away from stability

The nuclear level density (NLD) is a fundamental measure of the complex structure of atomic nuclei at relatively high energies. Here, in this study, we present the first model-independent measurement of the absolute partial NLD for a short-lived nucleus. For this purpose we adapt the recently introduced “shape method” for β-decay experiments, providing the shape of the γ-ray strength function for exotic nuclei. In this work, we show that combining the shape method with the β-Oslo technique allows for the extraction of the NLD of the populated states without the need for theoretical input. This development opens the way for the extraction of experimental NLDs far from stability with major implications in astrophysical and other applications. We benchmark our approach using data for the stable 76 Ge nucleus, finding excellent agreement with previous experimental results. In addition, we present new experimental data and determine the absolute partial level density for the short-lived 88 Kr nucleus. Our results suggest a fivefold increase in the NLD for the case of 88 Kr, compared to the recommended values from semimicroscopic Hartree-Fock Bogoliubov calculations recommended by the RIPL3 nuclear data library. However, our results are in good agreement with other semimicroscopic level density models. We demonstrate the impact of our method on the 87 Kr(n, γ) neutron capture rate and show that our experimental uncertainties for NLDs fulfill the requirements needed for astrophysical calculations predicting r-process abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

De novo atomic protein structure modeling for cryoEM density maps using 3D transformer and HMM

Accurately building 3D atomic structures from cryo-EM density maps is a crucial step in cryo-EM-based protein structure determination. Converting density maps into 3D atomic structures for proteins lacking accurate homologous or predicted structures as templates remains a significant challenge. Here, we introduce Cryo2Struct, a fully automated de novo cryo-EM structure modeling method. Cryo2Struct utilizes a 3D transformer to identify atoms and amino acid types in cryo-EM density maps, followed by an innovative Hidden Markov Model (HMM) to connect predicted atoms and build protein backbone structures. Cryo2Struct produces substantially more accurate and complete protein structural models than the widely used ab initio method Phenix. Additionally, its performance in building atomic structural models is robust against changes in the resolution of density maps and the size of protein structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Fully consistent Eulerian Monte Carlo fields method for solving probability density function transport equations in turbulence modeling

The probability density function (PDF) transport equation method is a sophisticated model for the closure of turbulent mixing and turbulent reactive flows. An efficient solution approach for solving the PDF transport equation has been vital for the method to be widely used in applications. The Eulerian Monte Carlo fields (EMCF) method has been developed to solve the PDF transport equation efficiently for decades. A recent work by Wang et al. revealed a serious issue of the EMCF method for not being fully consistent with the PDF transport equation for which the method is designed to solve. This work advances the state of the art by introducing fully consistent EMCF methods for solving the PDF transport equation. The fully consistent EMCF formulations are derived for two different PDF equation forms. The consistency of the EMCF formulations is mathematically confirmed by examining the derived moment transport equations from the EMCF formulations and from the PDF transport equation. The method of manufactured solutions is employed to further verify the consistency and convergence of the different EMCF formulations numerically. The newly introduced EMCF formulations bring the EMCF method to full consistency with the PDF transport equations for the first time.

42 ENGINEERING↗
DOE OSTI2019

Radial transport modeling of high density deuterium plasmas in proto-MPEX with the B2.5-Eirene code

High density (≥6 × 10 19 m –3 ), low temperature (2–6 eV) helicon discharges in the Prototype Material Plasma Exposure eXperiment (Proto-MPEX) are analyzed with the coupled multifluid plasma, kinetic neutrals code B2.5-Eirene. The interpretative analyses are constrained by data from multiple diagnostics, including Langmuir probes, Mach probes, filterscopes, infrared TV system, Thomson scattering, and baratrons. The objectives of the transport simulations include: investigation of the effects of heating, fueling, and plasma production; pumping, and assumed radial transport models on the calculated density and temperature distributions; plasma flow profiles and power balance. The primary objective in this report is to investigate the effects of the radial transport model in full plasma (the entire length of the plasma column in Proto-MPEX) data-constrained simulations. Results from three assumed forms of the radial transport coefficients are presented, including spatially constant, radially decreasing, and Bohm (D,χ ~T e /|B|). The results from each of the three transport coefficient sets agree qualitatively with the core (near axis) data. With the implicit T e dependence, the Bohm coefficients tend to decrease as functions of radius, although not as strongly as the centrally peaked set. The axial variation in the Bohm coefficients is largely due to the axial structure of the magnetic field. Furthermore, the agreement of the simulations and the diagnostic data with the Bohm set indicates that transport in the plasma column of Proto-MPEX is dominated by Bohm diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Consequence Analysis for Used Fuel Extended Storage: Density-based SFR Modeling Refinement [Slides]

ALE3D has been used to simulate a copper jet impacting a spent fuel pellet. The ultimate goal of these simulations is to determine the respirable fraction of particulates produced by the interaction. This is related to the change in energy density in the fuel pellet. A series of simplified simulations has been performed in order to better understand the differences in the modeling approaches between ALE3D and CTH. The effect of density variation on the energy response of the fuel has been studied.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1971

A model for the temperature and composition effects in the semiannual variations of the thermospheric density

A model is proposed in which latitudinal variations in composition and temperature are used to interpret the semiannual effect in the thermospheric density. Two heat sources are postulated for the semiannual circulation: one at high latitudes associated with the semiannual component in the occurance of magnetic storms and a second weaker one that peaks at the equator associated with the semiannual migration between both hemispheres. Depending on the relative magnitude of these sources, the latitude regions in which composition and temperature effects dominate vary. The temperature effects however should be expected weakest at low to mid latitudes where the relative concentration of atomic oxygen is enriched during equinox. At high latitudes the semiannual temperature component would peak, associated with an oxygen depletion in the lower thermosphere during equinox. In combining these features it is shown that the total atmospheric density could still exhibit a relatively small latitude dependence in the semiannual component with the tendency to decrease at high latitudes, in agreement with observations.

Mayr, H. G.↗
DOE OSTI2015

Comparison of measured and modelled negative hydrogen ion densities at the ECR-discharge HOMER

As the negative hydrogen ion density n{sub H{sup −}} is a key parameter for the investigation of negative ion sources, its diagnostic quantification is essential in source development and operation as well as for fundamental research. By utilizing the photodetachment process of negative ions, generally two different diagnostic methods can be applied: via laser photodetachment, the density of negative ions is measured locally, but only relatively to the electron density. To obtain absolute densities, the electron density has to be measured additionally, which induces further uncertainties. Via cavity ring-down spectroscopy (CRDS), the absolute density of H{sup −} is measured directly, however LOS-averaged over the plasma length. At the ECR-discharge HOMER, where H{sup −} is produced in the plasma volume, laser photodetachment is applied as the standard method to measure n{sub H{sup −}}. The additional application of CRDS provides the possibility to directly obtain absolute values of n{sub H{sup −}}, thereby successfully bench-marking the laser photodetachment system as both diagnostics are in good agreement. In the investigated pressure range from 0.3 to 3 Pa, the measured negative hydrogen ion density shows a maximum at 1 to 1.5 Pa and an approximately linear response to increasing input microwave powers from 200 up to 500 W. Additionally, the volume production of negative ions is 0-dimensionally modelled by balancing H{sup −} production and destruction processes. The modelled densities are adapted to the absolute measurements of n{sub H{sup −}} via CRDS, allowing to identify collisions of H{sup −} with hydrogen atoms (associative and non-associative detachment) to be the dominant loss process of H{sup −} in the plasma volume at HOMER. Furthermore, the characteristic peak of n{sub H{sup −}} observed at 1 to 1.5 Pa is identified to be caused by a comparable behaviour of the electron density with varying pressure, as n{sub e} determines the volume production rate via dissociative electron attachment to vibrationally excited hydrogen molecules.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2003

Empirical Models of the Plasma Density in the Inner Magnetosphere

The radio plasma imager (RPI) on the IMAGE satellite performs radio sounding in the magnetosphere, transmitting coded signals stepping through the frequency range of interest and receiving the returned echoes. The measurements provide the echo amplitude as a function of frequency and echo delay time on a so-called plasmagram. A newly developed algorithm inverts THE echo traces on a plasmagram to electron density spatial distributions. Rased on these observed density distributions, an empirical model is constructed to describe the two-dimensional density distribution in the inner magnetosphere.

Huang, X.↗
DOE OSTI2015

Computational modeling of Krypton gas puffs with tailored mass density profiles on Z

Large diameter multi-shell gas puffs rapidly imploded by high current (~20 MA, ~100 ns) on the Z generator of Sandia National Laboratories are able to produce high-intensity Krypton K-shell emission at ~13 keV. Efficiently radiating at these high photon energies is a significant challenge which requires the careful design and optimization of the gas distribution. To facilitate this, we hydrodynamically model the gas flow out of the nozzle and then model its implosion using a 3-dimensional resistive, radiative MHD code (GORGON). This approach enables us to iterate between modeling the implosion and gas flow from the nozzle to optimize radiative output from this combined system. Furthermore, guided by our implosion calculations, we have designed gas profiles that help mitigate disruption from Magneto-Rayleigh–Taylor implosion instabilities, while preserving sufficient kinetic energy to thermalize to the high temperatures required for K-shell emission.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study

We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.

Environmental Molecular Sciences Laboratory↗