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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1963

Simulation of atmospheric drag

To accurately simulate the trajectory of an artificial satellite or space probe, the deceleration from atmospheric drag must be considered. In addition to the Earth, there is evidence that Mars, Venus and Jupiter have sufficiently dense atmospheres to affect the motion of a space vehicle. This paper discusses some problems involved in simulating planetary atmospheres themselves, and the results of making certain simplifying assumptions. The object of this report is to come up with a recommendation for a method of simulating atmospheric drag representing a complexity commensurate with the state of the art. It should be noted that the mission of ·the vehicle has to be considered. There are three missions in which atmospheric drag could play an important part. The first mission is a low eccentricity orbit about the Earth or another planet. The second mission is a planetary re-entry and .the third is a flyby orbit of the space vehicle. The three cases will be referred to as the "orbiting'", "reentry" and "fly -by" cases.

COMPUTER SIMULATION↗
DOE OSTI2021

Analysis of secondary organic aerosol simulation bias in the Community Earth System Model (CESM2.1)

Organic aerosol (OA) has been considered as one of the most important uncertainties in climate modeling due to the complexity in presenting its chemical production and depletion mechanisms. To better understand the capability of climate models and probe into the associated uncertainties in simulating OA, we evaluate the Community Earth System Model version 2.1 (CESM2.1) configured with the Community Atmosphere Model version 6 (CAM6) with comprehensive tropospheric and stratospheric chemistry representation (CAM6-Chem) through a long-term simulation (1988–2019) with observations collected from multiple datasets in the United States. We find that CESM generally reproduces the interannual variation and seasonal cycle of OA mass concentration at surface layer with a correlation of 0.40 compared to ground observations and systematically overestimates (69%) in summer and underestimates (-19%) in winter. Through a series of sensitivity simulations, we reveal that modeling bias is primarily related to the dominant fraction of monoterpene-formed secondary organic aerosol (SOA), and a strong positive correlation of 0.67 is found between monoterpene emission and modeling bias in the eastern US during summer. In terms of vertical profile, the model prominently underestimates OA and monoterpene concentrations by 37%–99% and 82%–99%, respectively, in the upper air (>500 m) as validated against aircraft observations. Our study suggests that the current volatility basis set (VBS) scheme applied in CESM might be parameterized with monoterpene SOA yields that are too high, which subsequently results in strong SOA production near the emission source area. We also find that the model has difficulty in reproducing the decreasing trend of surface OA in the southeastern US probably because of employing pure gas VBS to represent isoprene SOA which is in reality mainly formed through multiphase chemistry; thus, the influence of aerosol acidity and sulfate particle change on isoprene SOA formation has not been fully considered in the model. This study reveals the urgent need to improve the SOA modeling in climate models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Parallel pumping of magnons in inhomogeneous spin textures probed through NV spin relaxometry

We combine micromagnetic simulations and nitrogen-vacancy (NV) defect center spin relaxometry measurements to study magnon modes in inhomogeneous spin textures. A thin, micrometer-scale ferromagnetic disk is magnetized in a vortex state in which the magnetization curls around a central core. Micromagnetic simulations show that at zero applied field, the magnetization dynamics of the disk consist of a low frequency gyrotropic mode and higher frequency azimuthal magnon modes, all far detuned from the NV spin transition frequencies. An in-plane static magnetic field breaks the azimuthal symmetry of the vortex state, resulting in the magnon modes transforming in frequency and spatial profile as the field increases. Experimentally, we probe the dynamics of vortex magnetization as a function of applied in-plane static field and ac driving frequency by optically monitoring a nearby NV defect center spin. At certain values of the applied magnetic field, we observe enhanced spin relaxation when driving at twice the frequency of the NV ground state spin transition in optically detected magnetic resonance measurements. We attribute this effect to parallel pumping of a magnon mode in the disk producing magnons at half the excitation frequency. Micromagnetic simulations support this finding, showing spatial and spectral overlap of a confined magnon mode and an NV spin transition, with sufficient interaction strength to explain the observed signal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Use of polarimetric radar measurements to constrain simulated convective cell evolution: a pilot study with Lagrangian tracking

Abstract. To probe the potential value of a radar-driven field campaign to constrain simulation of isolated convection subject to a strong aerosol perturbation, convective cells observed by the operational KHGX weather radar in the vicinity of Houston, Texas, are examined individually and statistically. Cells observed in a single case study of onshore flow conditions during July 2013 are first examined and compared with cells in a regional model simulation. Observed and simulated cells are objectively identified and tracked from observed or calculated positive specific differential phase ( K DP ) above the melting level, which is related to the presence of supercooled liquid water. Several observed and simulated cells are subjectively selected for further examination. Below the melting level, we compare sequential cross sections of retrieved and simulated raindrop size distribution parameters. Above the melting level, we examine time series of K DP and radar differential reflectivity ( Z DR ) statistics from observations and calculated from simulated supercooled rain properties, alongside simulated vertical wind and supercooled rain mixing ratio statistics. Results indicate that the operational weather radar measurements offer multiple constraints on the properties of simulated convective cells, with substantial value added from derived K DP and retrieved rain properties. The value of collocated three-dimensional lightning mapping array measurements, which are relatively rare in the continental US, supports the choice of Houston as a suitable location for future field studies to improve the simulation and understanding of convective updraft physics. However, rapid evolution of cells between routine volume scans motivates consideration of adaptive scan strategies or radar imaging technologies to amend operational weather radar capabilities. A 3-year climatology of isolated cell tracks, prepared using a more efficient algorithm, yields additional relevant information. Isolated cells are found within the KHGX domain on roughly 40 % of days year-round, with greatest concentration in the northwest quadrant, but roughly 5-fold more cells occur during June through September. During this enhanced occurrence period, the cells initiate following a strong diurnal cycle that peaks in the early afternoon, typically follow a south-to-north flow, and dissipate within 1 h, consistent with the case study examples. Statistics indicate that ~  150 isolated cells initiate and dissipate within 70 km of the KHGX radar during the enhanced occurrence period annually, and roughly 10 times as many within 200 km, suitable for multi-instrument Lagrangian observation strategies. In addition to ancillary meteorological and aerosol measurements, robust vertical wind speed retrievals would add substantial value to a radar-driven field campaign.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

Evaluation of Mars Entry Reconstructured Trajectories Based on Hypothetical 'Quick-Look' Entry Navigation Data

A first order simulation analysis of the navigation accuracy expected from various Navigation Quick-Look data sets is performed. Here quick-look navigation data are observations obtained by hypothetical telemetried data transmitted on the fly during a Mars probe's atmospheric entry. In this simulation study, navigation data consists of 3-axis accelerometer sensor and attitude information data. Three entry vehicle guidance types are studied: I. a Maneuvering entry vehicle (as with Mars 01 guidance where angle of attack and bank angle are controlled); II. Zero angle-of-attack controlled entry vehicle (as with Mars 98); and III. Ballistic, or spin stabilized entry vehicle (as with Mars Pathfinder);. For each type, sensitivity to progressively under sampled navigation data and inclusion of sensor errors are characterized. Attempts to mitigate the reconstructed trajectory errors, including smoothing, interpolation and changing integrator characteristics are also studied.

Pastor, P. Rick↗
DOE OSTI2016

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen in crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.

42 ENGINEERING↗
DOE OSTI2021

`SkyPy`: A package for modelling the Universe

SkyPy is an open-source Python package for simulating the astrophysical sky. It comprises a library of physical and empirical models across a range of observables and a command-line script to run end-to-end simulations. The library provides functions that sample realisations of sources and their associated properties from probability distributions. Simulation pipelines are constructed from these models using a YAML-based configuration syntax, while task scheduling and data dependencies are handled internally and the modular design allows users to interface with external software. SkyPy is developed and maintained by a diverse community of domain experts with a focus on software sustainability and interoperability. By fostering development, it provides a framework for correlated simulations of a range of cosmological probes including galaxy populations, large scale structure, the cosmic microwave background, supernovae and gravitational waves. Version 0.4 implements functions that model various properties of galaxies including luminosity functions, redshift distributions and optical photometry from spectral energy distribution templates. Future releases will provide additional modules, for example, to simulate populations of dark matter halos and model the galaxy-halo connection, making use of existing software packages from the astrophysics community where appropriate.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Multi-physics modeling of tungsten collector probe samples during the WEST C4 He campaign

Abstract We describe the results of a multi-scale, multi-physics modeling assessment of SOLPS-ITER, hPIC2, RustBCA and Xolotl, in which five single-crystal tungsten (W) samples were placed in a reciprocating collector probe and exposed to helium (He) plasma in the WEST fusion device. In our models, we considered a pure (100 %) He plasma, as well as one with oxygen (O) present (95% He 5% O) corresponding to the impurity concentration estimated during the C4 He campaign in WEST. Our SOLPS simulations approximately match experimental reciprocating Langmuir probe plasma measurements of plasma density and temperature. Using these plasma parameters as input, hPIC2 and RustBCA predict that the presence of oxygen impurities lead to a 15%–20% decrease in ion and heat fluxes to the surface, and an order of magnitude higher sputtering yields (compared with a pure He plasma). Xolotl predictions for the response of tungsten to plasma surface interactions (PSIs) agree with experimental LAMS analysis, and indicate large near-surface He concentrations, which quickly decay with depth. Our model also shows an increasing role of erosion—in removing the near-surface He—with time. Overall, slightly higher retention is predicted for tungsten exposed to a pure He plasma, with the largest differences in the near-surface gas content caused by the large oxygen-induced erosion. This highlights the important role that impurities play in PSI. Therefore, future work will focus on providing a fully self-consistent description of oxygen (and oxides, etc.) in our models, through multi-species implementation in GITR and inclusion of oxygen and tungsten oxide formation in Xolotl.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Gaussian kernel density functions for compositional quantification in atom probe tomography

Highlights: • A methodology for compositional quantification from atom probe tomography is proposed. • A probability density function p(x) given discrete data points is constructed. • Each atom approximated by a Gaussian function with a particular smoothing parameter. • Density Kernel functions are used to find the optimum smoothing parameter. • The method is validated by using simulated data of semiconductor materials. - Abstract: Atom probe tomography (APT) has the ability to identify the nature and position of single atoms in a material with an almost 3D atomic resolution. However, the quantification of the material composition requires an appropriate treatment of the discrete APT data. When the amount of atoms selected to quantify the composition is relatively small, the spatial resolution is enhanced but the statistical error worsens. Conversely, the increase in the number of atoms considered reduces the spatial resolution, but improving the statistics. We have developed a methodology to reach an optimum equilibrium between the positional and the statistical error in an unsupervised form using Gaussian Kernel density functions. The validity of the method has been tested using APT simulated data of semiconductor materials. It has been proved that the chemical quantification in these materials requires the appropriate selection of the smoothing parameter, obtained without user intervention. In addition, the results have been compared to the usual techniques for composition measurement from APT data (voxelization and proximity histograms), showing better precision for high spatial resolution. This work supplies a data driven methodology based in Gaussian Kernel density functions for the accurate quantification of the composition from APT data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Simulating organic aerosol in Delhi with WRF-Chem using the volatility-basis-set approach: exploring model uncertainty with a Gaussian process emulator

The nature and origin of organic aerosol in the atmosphere remain unclear. The gas–particle partitioning of semi-volatile organic compounds (SVOCs) that constitute primary organic aerosols (POAs) and the multigenerational chemical aging of SVOCs are particularly poorly understood. The volatility basis set (VBS) approach, implemented in air quality models such as WRF-Chem (Weather Research and Forecasting model with Chemistry), can be a useful tool to describe emissions of POA and its chemical evolution. However, the evaluation of model uncertainty and the optimal model parameterization may be expensive to probe using only WRF-Chem simulations. Gaussian process emulators, trained on simulations from relatively few WRF-Chem simulations, are capable of reproducing model results and estimating the sources of model uncertainty within a defined range of model parameters. In this study, a WRF-Chem VBS parameterization is proposed; we then generate a perturbed parameter ensemble of 111 model runs, perturbing 10 parameters of the WRF-Chem model relating to organic aerosol emissions and the VBS oxidation reactions. This allowed us to cover the model's uncertainty space and to compare outputs from each run to aerosol mass spectrometer observations of organic aerosol concentrations and O:C ratios measured in New Delhi, India. The simulations spanned the organic aerosol concentrations measured with the aerosol mass spectrometer (AMS). However, they also highlighted potential structural errors in the model that may be related to unsuitable diurnal cycles in the emissions and/or failure to adequately represent the dynamics of the planetary boundary layer. While the structural errors prevented us from clearly identifying an optimized VBS approach in WRF-Chem, we were able to apply the emulator in the following two periods: the full period (1–29 May) and a subperiod period of 14:00–16:00 h LT (local time) on 1–29 May. The combination of emulator analysis and model evaluation metrics allowed us to identify plausible parameter combinations for the analyzed periods. We demonstrate that the methodology presented in this study can be used to determine the model uncertainty and to identify the appropriate parameter combination for the VBS approach and hence to provide valuable information to improve our understanding of OA production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Simulation of ultrafast transient absorption spectra of a perylene-based light harvesting antenna

Atomistic simulations of photo-induced responses in artificial light-harvesting molecular systems help to reveal the mechanisms of ultrafast intramolecular energy transfer between individual chromophores. These light-induced processes mimic the primary events occurring in natural photosynthesis. Modeling studies contribute to the design of more efficient molecular architectures enabling performance optimization for applications in light harvesting, energy conversion, and optoelectronics. Within this context, the direct comparison between simulated and experimental transient absorption pump–probe (TA-PP) spectra are especially valuable for validating theoretical approaches and deepening mechanistic understanding. Herein, we investigate the photoinduced dynamics of an antenna system composed of two naphthalene monoimides donor units covalently linked to a perylene derived acceptor. Following photoexcitation, the exciton rapidly self-traps on one of the donor units. Thereafter, efficient ultrafast energy transfer to the acceptor unit takes place via two possible pathways: either through transient exciton localization on the second donor unit or by direct transfer to the acceptor. The simulated TA-PP spectra clearly capture these distinct energy transfer pathways and enable a detailed comparison of their relative efficiencies. This highlights the system's potential for tunable exciton dynamics towards advancing light-harvesting and optoelectronic molecular materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-messenger dynamic imaging of laser-driven shocks in water using a plasma wakefield accelerator

Understanding dense matter hydrodynamics is critical for predicting plasma behavior in environments relevant to laser-driven inertial confinement fusion. Traditional diagnostic sources face limitations in brightness, spatiotemporal resolution, and in their ability to detect relevant electromagnetic fields. In this work, we present a dual-probe, multi-messenger laser wakefield accelerator platform combining ultrafast X-rays and relativistic electron beams at 1 Hz, to interrogate a free-flowing water target in vacuum, heated by an intense 200 ps laser pulse. This scheme enables high-repetition-rate tracking the evolution of the interaction using both particle types. Betatron X-rays reveal a cylindrically symmetric shock compression morphology assisted by low-density vapor, resembling foam-layer-assisted fusion targets. The synchronized electron beam detects time-evolving electromagnetic fields, uncovering charge separation and ion species differentiation during plasma expansion – phenomena not captured by photons or hydrodynamic simulations. We show that combining both probes provides complementary insights spanning kinetic to hydrodynamic regimes, highlighting the need for hybrid physics models to accurately predict fusion-relevant plasma behavior.

imaging techniques↗
NASA NTRS1995

Investigation of Possible Electromagnetic Disturbances caused by Spacecraft-Plasma Interactions at 4 Radii

The proposed Small Solar Probe mission features a close approach to the sun with a perihelion of 4 radii. Carbon molecules emitted from the spacecraft's heat shield will become ionized by electron impact and photoionization. The newly created ions and electrons may generate electromagnetic and electrostatic plasma waves which are possible sources of interference with in-situ plasma measurements.

computer simulations↗
DOE OSTI2020

Ultrafast spectroscopic studies of vibrational energy transfer in energetic materials

Shock-induced detonation is a key property of energetic materials (EM) that remains empirically understood. One proposed mechanism of shock-initiation in EM is “phonon up-pumping” to initiate chemical reactions, where excitation of lattice phonon modes rapidly transfers energy into intramolecular vibrations, ultimately resulting in the breaking of chemical bonds. We are developing novel ultrafast laser spectroscopy techniques to study vibrational energy transfer from phonon modes to intramolecular vibrations (phonon up-pumping), as well as competing energy transfer pathways from intramolecular vibrations to phonon modes (vibrational cooling). Through combinations of plasma- generated supercontinuum infrared, tunable near- and mid-infrared, and terahertz pulses in pump-probe spectroscopy, supplemented with ab inito simulations, we can explore the energy transfer processes on a sub-picosecond time scale to elucidate vibrational energy transfer pathways and lifetimes in EM. In this work, we highlight recent progress, including the spectral and temporal characteristics of the infrared and THz sources as well as preliminary results on select EM.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Free-Energy Landscape of the Dissolution of Gibbsite at High pH

The individual elementary reactions involved in the dissolution of a solid into solution remain mostly speculative due to a lack of direct experimental probes. In this regard, in this paper we have applied atomistic simulations to map the free-energy landscape of the dissolution of gibbsite from a step edge as a model of metal hydroxide dissolution. The overall reaction combines kink formation and kink propagation. Two individual reactions were found to be rate-limiting for kink formation, that is, the displacement of Al from a step site to a ledge adatom site and its detachment from ledge/terrace adatom sites into the solution. Finally, as a result, a pool of mobile and labile adsorbed species, or adatoms, exists before the release of Al into solution. Because of the quasi-hexagonal symmetry of gibbsite, kink site propagation can occur in multiple directions. Overall, our results will enable the development of microscopic mechanistic models of metal oxide dissolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Strong Attraction and Adhesion Forces of Dust Particles by System Voltages of Photovoltaic Modules

We report for the first time on direct measurements using atomic force microscopy (AFM) of electric field induced attraction and adhesion forces associated with soiling on photovoltaic (PV) modules. Real dust particles and silica spheres as surrogate to simulating dust particles were glued to AFM probe cantilevers. The electric field induced force (Fes) was measured via AFM force-distance (f-z) curves, where the electric field was generated by applying a voltage (Vs) to a simulated PV module. Fes and van der Waals (Fvw) force contributions could be separated with the f-z curves. The results show that Fes ~2.5 u N on dust particles is ~5 times larger than Fvw ~0.5 u N at even Vs = -100 V (i.e., similar to large-module operating voltages). Fes increases by an order of magnitude as the applied potential increases from Vs = -100 V to Vs = -500 V. These adhesion forces are by far the strongest that we have measured using the AFM technique for 'initial' contact of particles. Furthermore, unlike the more typical short-range forces of Fvw and liquid bridge, Fes extends sub-millimeters to a millimeter beyond the PV module surface, creating large attraction forces to even uncharged dust particles (i.e., via induced dipoles) in the air. These results indicate that the high voltages typically used with PV arrays today will attract more dust particles from the air, hold the dust particles to the surface very strongly, and potentially induce other PV module surface effects, all of which could increase the power production losses because of soiling.

14 SOLAR ENERGY↗