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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Automated calculation and convergence of defect transport tensors

Defect diffusion is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typically have no measure of convergence and require significant end-user intervention. These two bottlenecks prevent high-throughput implementations essential to propagate model-form uncertainty from interatomic interactions to predictive simulations. In order to address these issues, we extend a massively parallel accelerated sampling scheme, autonomously controlled by Bayesian estimators of statewide sampling completeness, to build atomistic kinetic Monte Carlo models on a state-space irreducible under exchange and space group symmetries. Focusing on isolated defects, we derive analytic expressions for drift and diffusion coefficients, providing a convergence metric by calculating the Kullback–Leibler divergence across the ensemble of diffusion processes consistent with the sampling uncertainty. The autonomy and efficacy of the method is demonstrated on surface trimers in tungsten and Hexa-interstitials in magnesium oxide, both of which exhibit complex, correlated migration mechanisms.

36 MATERIALS SCIENCE↗
NASA NTRS1991

LDEF spacecraft, ground laboratory, and computational modeling implications on Space Station Freedom's solar array materials and surfaces durability

The low earth orbital (LEO) durability of Space Station Freedom (SSF) solar array materials and surfaces is evaluated using results from the Long Duration Exposure Facility (LDEF), ground laboratory simulation tests, and Monte Carlo modeling. These results indicate that thin-film SiOx protective coatings are adequately durable to atomic oxygen, ultraviolet (UV) radiation, thermal cycling, and micrometeroid or debris impact.

Banks, Bruce A.↗
DOE OSTI2022

Stereolithographic geometry model of the IBR-2M experimental facility

The IBR-2M is a fast research reactor that operates in supercritical condition for ∼ 800 μs every 200 ms. Two reflector parts in nickel rotate in opposite directions generating 1.8 GWth peak power when they align with the fuel zone changing the reactor status from deep subcritical to supercritical. The reactor core uses high-enriched plutonium fuel and is cooled by sodium. This reactor has been modeled by MCNP and SERPENT computer programs. The MCNP model uses combinatorial geometry, whereas the SERPENT model employs the Stereolithographic (STL) geometry representation that can be used by 3D printers. The STL geometry was constructed using the CUBIT computer program. The CUBIT program was also used for a three-dimensional visualization of the Monte Carlo models. SERPENT and MCNP models use the same geometry, material specifications, and nuclear data. The latter are based on the ENDF/B-7.0 library. SERPENT and MCNP using same geometry and same material specifications produce similar k{sub eff} values within 120 pcm.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1971

Heat transfer and forces on concave surfaces in free molecule flow.

A Monte Carlo modeling technique is described for mathematically simulating free molecular flows over a concave spherical surface and a concave cylindrical surface of finite length. The half-angle of the surfaces may vary from 0 to 90 degrees, and the incident flow may have an arbitrary speed ratio and an arbitrary angle of attack. Partial diffuse reflection and imperfect energy accommodation for molecules colliding with the surfaces are also considered. Results of heat transfer, drag and lift coefficients are presented for a variety of flow conditions. The present Monte Carlo results are shown to be in very good agreement with certain available theoretical solutions.

Fan, C.↗
NASA NTRS1993

Two-dimensional radiative transfer in cloudy atmospheres - The spherical harmonic spatial grid method

A new two-dimensional monochromatic method that computes the transfer of solar or thermal radiation through atmospheres with arbitrary optical properties is described. The model discretizes the radiative transfer equation by expanding the angular part of the radiance field in a spherical harmonic series and representing the spatial part with a discrete grid. The resulting sparse coupled system of equations is solved iteratively with the conjugate gradient method. A Monte Carlo model is used for extensive verification of outgoing flux and radiance values from both smooth and highly variable (multifractal) media. The spherical harmonic expansion naturally allows for different levels of approximation, but tests show that the 2D equivalent of the two-stream approximation is poor at approximating variations in the outgoing flux. The model developed here is shown to be highly efficient so that media with tens of thousands of grid points can be computed in minutes. The large improvement in efficiency will permit quick, accurate radiative transfer calculations of realistic cloud fields and improve our understanding of the effect of inhomogeneity on radiative transfer in cloudy atmospheres.

Evans, K. F.↗
NASA NTRS2004

Modeling of Radiation Risks for Human Space Missions

Prior to any human space flight, calculations of radiation risks are used to determine the acceptable scope of astronaut activity. Using the supercomputing facilities at NASA Ames Research Center, Ames researchers have determined the damage probabilities of DNA functional groups by space radiation. The data supercede those used in the current Monte Carlo model for risk assessment. One example is the reaction of DNA with hydroxyl radical produced by the interaction of highly energetic particles from space radiation with water molecules in the human body. This reaction is considered an important cause of DNA mutations, although its mechanism is not well understood.

Fletcher, Graham↗
NASA NTRS1984

Reflectance Modeling

A classical description of the one dimensional radiative transfer treatment of vegetation canopies was completed and the results were tested against measured prairie (blue grama) and agricultural canopies (soybean). Phase functions are calculated in terms of directly measurable biophysical characteristics of the canopy medium. While the phase functions tend to exhibit backscattering anisotropy, their exact behavior is somewhat more complex and wavelength dependent. A Monte Carlo model was developed that treats soil surfaces with large periodic variations in three dimensions. A photon-ray tracing technology is used. Currently, the rough soil surface is described by analytic functions and appropriate geometric calculations performed. A bidirectional reflectance distribution function is calculated and, hence, available for other atmospheric or canopy reflectance models as a lower boundary condition. This technique is used together with an adding model to calculate several cases where Lambertian leaves possessing anisotropic leaf angle distributions yield non-Lambertian reflectance; similar behavior is exhibited for simulated soil surfaces.

Smith, J. A.↗
NASA NTRS1993

Models for direct Monte Carlo simulation of coupled vibration-dissociation

A new model for reactive collisions is developed within the framework of a particle method, which simulates coupled vibration-dissociation (CVD) behavior in high-temperature gases. The fundamental principles of particle simulation methods are introduced with particular attention given to the probability functions employed to select thermal and reactive collisions. Reaction probability functions are derived which favor vibrationally excited molecules as reaction candidates. The new models derived here are used to simulate CVD behavior during thermochemical relaxation of constant-volume O2 reservoirs, as well as the dissociation incubation behavior of postshock N2 flows for comparisons with previous models and experimental data.

Haas, Brian L.↗
DOE OSTI2021

Discrete stochastic model of point defect-dislocation interaction for simulating dislocation climb

Dislocation climb is an important high temperature process in metals plasticity, responsible for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interacting with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emission, all of which involve thermal activation. The existing thermodynamically consistent models for climb are generally formulated in a continuum framework, through the definition of effective defect fluxes and climb propensities in response to thermodynamic driving forces. However, the point-wise discrete nature of vacancies (and/or self-interstitials) confers a highly discrete nature to the climb dynamics, which is also strongly affected by elastic forces. The combination of discreteness, thermal activation, and elasticity makes this process too challenging for direct atomistic methods such as molecular dynamics. Here we develop a kinetic Monte Carlo model that captures vacancy generation and transport kinetics acting in conjuction with the evolving elastic fields provided by discrete dislocation dynamics simulations. The two models are coupled via the applied stresses and stress gradients generated by dislocation structures at vacancy locations. Our simulations reveal two surprising results. First that climb is dominated by vacancy emission even when the background vacancy concentration is much higher than the equilibrium one. And, second, that climb velocities might be much faster than otherwise believed when one uses the classical theories of climb. These effects are due to the locality of vacancy-dislocation processes, which are not captured in classical treatments that assume smooth vacancy fluxes and homogeneous concentrations. We apply the method to study elementary climb processes in body-centered cubic iron and furnish climb mobility functions to be used in parametric dislocation dynamics and/or crystal plasticity simulations. Here, we apply the technique to study non-conservative plastic bypass of spherical precipitates by edge dislocations and point out the differences between our discrete approach and existing continuum formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

In this work, we employed a combined density functional theory and kinetic Monte Carlo approach in order to investigate the nanoscale behavior of lithium stripping and plating on lithium-copper nanoalloys. Density functional theory calculations were used to develop an atom-by-atom understanding of the nucleation behavior of lithium on copper surfaces with different surface morphologies. We found that nanometric pits resulted in significantly more favorable lithium deposition when compared to pristine or lightly-defective Cu surfaces, which is in agreement with previous experimental studies. We then used density functional theory and constrained ab initio molecular dynamics to develop interaction and reaction parameters for a larger-scale kinetic Monte Carlo model in order to provide insight into the stripping and plating behavior of nanostructured Li-Cu nanoalloy anodes. Substantial losses in capacity and strong indications of morphological change were observed for a wide range of Cu:Li ratios over 100 cycles. We observed a complex relationship between the nanoparticle composition and the properties of the formed solid-electrolyte interphase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Monte Carlo technique to model performance of streak camera-based time-resolving x-ray spectrometers

A Monte Carlo technique has been developed to simulate the expected signal and the statistical noise of x-ray spectrometers that use streak cameras to achieve the time resolution required for ultrafast diagnostics of laser-generated plasmas. The technique accounts for statistics from both the photons incident on the streak camera’s photocathode and the electrons emitted by the photocathode travelling through the camera’s electron optics to the sensor. We use the technique to optimize the design of a spectrometer, which deduces the temporal history of electron temperature of the hotspot in an inertial confinement fusion implosion from its hard x-ray continuum emission spectra. The technique is general enough to be applied to any instrument using an x-ray streak camera.

Stoupin, S. (ORCID:0000000226225270)↗
NASA NTRS2011

Calcium in Mercury's Exosphere: Modeling MESSENGER Data

Mercury is surrounded by a surface-bounded exosphere comprised of atomic species including hydrogen, sodium, potassium, calcium, magnesium, and likely oxygen. Because it is collisionless. the exosphere's composition represents a balance of the active source and loss processes. The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MErcury Surface. Space ENvironment. GEochemistry. and Ranging (MESSENGER) spacecraft has made high spatial-resolution observations of sodium, calcium, and magnesium near Mercury's surface and in the extended, anti-sunward direction. The most striking feature of these data has been the substantial differences in the spatial distribution of each species, Our modeling demonstrates that these differences cannot be due to post-ejection dynamics such as differences in photo-ionization rate and radiation pressure. but instead point to differences in the source mechanisms and regions on the surface from which each is ejected. The observations of calcium have revealed a strong dawn/dusk asymmetry. with the abundance over the dawn hemisphere significantly greater than over the dusk. To understand this asymmetry, we use a Monte Carlo model of Mercury's exosphere that we developed to track the motions of exospheric neutrals under the influence of gravity and radiation pressure. Ca atoms can be ejected directly from the surface or produced in a molecular exosphere (e.g., one consisting of CaO). Particles are removed from the system if they stick to the surface or escape from the model region of interest (within 15 Mercury radii). Photoionization reduces the final weighting given to each particle when simulating the Ca radiance. Preliminary results suggest a high temperature ( I-2x 10(exp 4) K) source of atomic Ca concentrated over the dawn hemisphere. The high temperature is consistent with the dissociation of CaO in a near-surface exosphere with scale height <= 100 km, which imparts 2 eV to the freshly produced Ca atom. This source region and energy are consistent with data from the three MESSENGER flybys; whether this holds true for the data obtained in orbit is under investigation.

Burger, Matthew H.↗
NASA NTRSDate not supplied

Shielding Considerations for CubeSat Structures During Solar Maximum

The purpose of this lessons learned is to communicate the utility of shielding in small spacecraft planning for the support of mission assurance and reliability. Numerous SmallSats have been flying in polar low earth orbit for scientific, communications, technology demonstrations, and imaging with academic, commercial, and government interests. Shielding has been part of mission assurance and reliability from the advent of long duration spacecraft missions. The Shields-1 CubeSat has been operating in polar low earth orbit since 16 December 2018 with atomic number (Z)-grade radiation shielding and demonstrates shielding effectiveness. Shields-1 has collected a representative example of solar minimum data in 2019 with 8 Teledyne dosimeters over varying shielding effectiveness. It serves as current experimental data and has been compared with NOVICE Shielding estimates using the AP8 –AE8 trapped radiation model with the Shields-1 CAD and generic CubeSat 3 unit (U) models. Using NOVICE model radiation analysis coding, the shielding effectiveness's, based on a generic CubeSat 3U structure with 4 electronic boards, were estimated for aluminum wall thicknesses ranging from 0.204 cmto4.44 cm (0.550 g/cm2–12.0 g/cm2) thick aluminum. For modeled polar orbiting spacecraft, solar maximum total ionizing dose (TID)increases by nearly a magnitude for thin-walled aluminum 0.550g/cm2-0.686 g/cm2(0.204 cm –0.254 cm) typical CubeSat structures. The shielding effectiveness by NOVICE Sigma estimates, which is a shielding sphere approximation around a detector, showed a linear relationship with wall thickness, which increased over the wall thickness by a ratio of 1.43 determined by linear regression analysis. Using NOVICE Adjoint Monte-Carlo Modeling of solar minimum and solar maximum with the inclusion of a worst-case solar particle event over a one year mission without geomagnetic shielding, the TID for minimum and maximum conditions for a generic 3U with a wall thickness of 0.254 cm is 158 RAD and 1540 RAD, respectively. The modeled total solar maximum TID is over estimated, because at low orbital latitudes a spacecraft will have shielding from Earth's magnetic field. However, TID will still be significant at high latitudes over the poles, where a spacecraft is exposed in a solar particle event. In contrast, to a thin walled generic 3U CubeSat, Shields-1 electronics enclosure has a shielding effectiveness of 21.3 g/cm2from NOVICE Sigma modeling and is expected to show reduced total ionizing dose increases during the present active Solar Cycle 25 period. Because solar particle events during solar maximum increase TID on electronic parts with thin-walled shielding in short periods of time, it is a mission assurance and reliability consideration on the spacecraft’s mission value versus adding shielding for risk reduction of premature spacecraft or instrument payload loss. Since the volumes of many instruments and system electronics have reduced with small spacecraft, shielding material costs and weight penalties have diminished. A small spacecraft project budget and schedule may limit traditional radiation-hardened part use and radiation testing requirements, where shielding can contribute to mission assurance and reliability with reduced costs.

Shields-1↗
DOE OSTI2020

Modeling Aerial Gamma-Ray Backgrounds Using Non-negative Matrix Factorization

Airborne gamma-ray surveys are useful for many applications, ranging from geology and mining to public health and nuclear security. In all these contexts, the ability to decompose a measured spectrum into a linear combination of background source terms can provide useful insights into the data and lead to improvements in the techniques that use spectral energy windows. Multiple methods for the linear decomposition of spectra exist but are subject to various drawbacks, such as allowing negative photon fluxes or requiring detailed Monte Carlo modeling. In this work, we propose using non-negative matrix factorization (NMF) as a data-driven approach to spectral decomposition. Using aerial surveys that include flights over water, we demonstrate that the mathematical approach of NMF finds physically relevant structure in the aerial gamma-ray background, namely, that measured spectra can be expressed as the sum of nearby terrestrial emission, distant terrestrial emission, and radon and cosmic emission. Furthermore, these NMF background components are compared with the background components obtained by noise-adjusted singular value decomposition (NASVD), which contain negative photon fluxes and, thus, do not represent the emission spectra in as straightforward a way. Finally, we comment on the potential areas of research that are enabled by NMF decompositions, such as new approaches to spectral anomaly detection and data fusion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Shielding Considerations for CubeSat Structures During Solar Maximum

The purpose of this lessons learned paper is to communicate the utility of shielding in small spacecraft planning for the support of mission assurance and reliability. Numerous SmallSats have been flying in polar low Earth orbit for science, communications, technology demonstrations, and imaging with academic, commercial, and government interests. Shielding has been part of mission assurance and reliability from the advent of long duration spacecraft missions. The Shields-1 CubeSat has been operating in polar low Earth orbit since 16 December 2018 with atomic number (Z)-grade radiation shielding and demonstrates shielding effectiveness. Shields-1 has collected a representative example of solar minimum data in 2019 with eight Teledyne µDosimeters over varying shielding effectivenesses. It serves as current experimental data and has been compared with NOVICE Shielding estimates using the AP8 – AE8 trapped radiation model with the Shields-1 CAD and generic CubeSat three unit (3U) models. Using NOVICE model radiation analysis coding, the shielding effectivenesses, based on a generic CubeSat 3U structure with four electronic boards, were estimated for aluminum wall thicknesses ranging from 0.204 cm to 4.44 cm (0.550 g/cm 2 to 12.0 g/cm 2 ). For modeled polar orbiting spacecraft, solar maximum total ionizing dose (TID) increases by nearly a magnitude for thin-walled aluminum 0.550-g/cm 2 - 0.686-g/cm 2 (0.204-cm – 0.254-cm) typical CubeSat structures. The shielding effectiveness estimated by NOVICE Sigma, which is a shielding sphere approximation around a detector, showed a linear relationship with wall thickness, which increased over the wall thickness by a ratio of 1.43 determined by linear regression analysis. Using NOVICE Adjoint Monte-Carlo Modeling of solar minimum and solar maximum with the inclusion of a worst-case solar particle event over a one-year mission without geomagnetic shielding, the TID for minimum and maximum conditions for a generic 3U with a wall thickness of 0.254 cm is 158 RAD and 1540 RAD, respectively. The modeled total solar maximum TID is over estimated, because at low orbital latitudes a spacecraft will have shielding from the Earth’s magnetic field. However, TID will still be significant at high latitudes over the poles, where a spacecraft is exposed in a solar particle event. In contrast to a thin-walled generic 3U CubeSat, the Shields-1 electronics enclosure has a shielding effectiveness of 21.3 g/cm 2 from NOVICE Sigma modeling and is expected to show reduced total ionizing dose increases during the present active Solar Cycle 25 period. Because solar particle events during solar maximum increase TID on electronic parts with thin-walled shielding in short periods of time, it is a mission assurance and reliability consideration on the mission value of the spacecraft versus adding shielding for risk reduction of premature spacecraft or instrument payload loss. Since the volumes of many instruments and system electronics have reduced with small spacecraft, shielding material costs and weight penalties have diminished. A small spacecraft project budget and schedule may limit traditional radiation-hardened part use and radiation testing requirements, where shielding can contribute to mission assurance and reliability with reduced costs.

Shields-1↗
DOE OSTI2023

Fluoride-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model

In this report we present work performed in Fiscal Year 2022 that demonstrates the modeling and simulation of a fully coupled neutronics thermal hydraulics reference plant model for a fluoride-cooled high-temperature pebble-bed reactor. The multiphysics model is developed on the Nuclear Regulatory Commission’s Comprehensive Reactor Analysis Bundle (BlueCRAB) available on the Idaho National Laboratory’s high-performance computer, which natively and seamlessly couples Griffin, Pronghorn, and the BISON Multiphysics Object-Oriented Simulation Environment based applications. Griffin provides reactor physics capabilities, including depletion to the equilibrium core, k-eigenvalue, adjoint, and transient. The unique direct equilibrium core capability in Griffin is based on a streamline methodology to spatially deplete the pebbles into burnup groups. Pronghorn solves the porous medium equations for the fluid regions and conduction in the solid regions and incorporates a fluidic diode model to simulate the transition from forced to natural convection during accident scenarios. MOOSE modules solves thermal conduction problems for the pebbles and tristructural isotropic in the pebble-bed core, thus providing the fuel and moderator spatial fields for each pebble burnup group. The neutronics feedback relies primarily on fuel, moderator, and reflector temperatures as as well as the FLiBe salt density. Here, we present results for the uncoupled equilibrium core and perform comparisons to equivalent Monte Carlo models. The power distributions and kinetic parameters obtained with Griffin are consistent with those computed with Griffin. We demonstrate a noticeable improvement with the use of discrete ordinates method (SN) transport. The coupled steady-state equilibrium core provides the initial condition for two time-dependent problems: a control rod withdrawal event and an unprotected loss of flow event. In both cases, the reactor design is self-stabilizing and the solutions are consistent with the expected physics. Although this model is prototypical regarding BlueCRAB’s capabilities, its results are consistent with published work by Kairos Power and other research entities. Significant improvements to the model are planned in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Underlying-event studies with strange hadrons in pp collisions at √s = 13 TeV with the ATLAS detector

Properties of the underlying-event in pp interactions are investigated primarily via the strange hadrons $K^0_S$, $\Lambda$, and $\bar\Lambda$, as reconstructed using the ATLAS detector at the LHC in minimum-bias pp collision data at √s = 13 TeV. The hadrons are reconstructed via the identification of the displaced two-particle vertices corresponding to the decay modes $K^0_S$ → π⁺π⁻, Λ → π⁻p and $\bar\Lambda$ → $\pi^+\overline{p}$. These are used in the construction of underlying-event observables in azimuthal regions computed relative to the leading charged-particle jet in the event. None of the hadronisation and underlying-event physics models considered can describe the data over the full kinematic range considered. Events with a leading charged-particle jet in the range of 10 < p T ≤ 40 GeV are studied using the number of prompt charged particles in the transverse region. The ratio N(Λ + $\bar\Lambda$/N($K^0_S$) as a function of the number of such charged particles varies only slightly over this range. This disagrees with the expectations of some of the considered Monte Carlo models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2021

Recent Improvements in the Dart Model for Atmosphere, Topography, Large Landscape, Chlorophyll Fluorescence, Satellite Image Inversion

Physical models simulating the radiative budget (RB) and remote sensing (RS) observation of three-dimensional (3D) landscapes are critical to better understand human and natural components of the Earth system and further develop RS technology. DART is one of the most comprehensive 3D models of Earth-atmosphere optical radiative transfer (RT), from ultraviolet (UV) to thermal infrared (TIR). It simulates the optical signal of proximal, aerial and satellite imaging spectrometers and laser scanners, the 3D RB and solar induced chlorophyll fluorescence (SIF) signal, for any urban or natural landscape and any experimental or instrument configuration. It is freely available for research and teaching activities (https://dart.omp.eu). Here, five recent advances are presented. 1) Atmosphere RT. 2) RT in non repetitive topography. 3) Monte Carlo modelling for fast RS image simulation of large landscapes. 4) SIF modelling for vegetation simulated as facets and turbid cells. 5) RS image inversion for mapping the optical properties of urban material and the urban radiative budget.

DART↗