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Results for “simulator study”

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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unstructured mesh-based multi-physics reactor transient simulation with iMC code

In this study, we present a time-dependent Monte Carlo simulation result about a complex fuel-loaded light water reactor system with thermal-hydraulic feedback using the KAIST iMC code. The intra-pin temperature distribution is calculated based on Monte Carlo-tallied detailed power distribution and the finite element heat transfer method. The temperature effect of fuel, absorber, and coolant are adequately reflected into the dynamic response by the on-the-fly Doppler broadened cross-section correction. For the time-dependent Monte Carlo transport simulation, the predictor-corrector quasi-static Monte Carlo method is used for this study. We tested the coupled analysis framework with a 17-by-17 fuel assembly loaded with the centrally-shielded burnable absorber (CSBA) fuel element. The temperature feedback effect on the material cross-section and the moderator density incurred negative reactivity in response to the external positive reactivity insertion, showing the inherent stability of the reactor system. The pin-wise power and temperature change during the system transient are presented and discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Towards an Understanding of Oxidative Damage in an a-L-Arabinofuranosidase of Trichoderma reesei : a Molecular Dynamics Approach

Trichoderma reesei is a ‘workhorse’ fungus that produces glycosyl hydrolases (e.g., cellulases) at high titers for use in industrial bioprocessing. In this study, we focused on two side-chain hemicellulases, a-L-arabinofuranosidases and a-D-galactosidases, which are important for the treatment of lignocellulosic biomass, but susceptible to oxidative damage that can occur during industrial processing. The molecular details that render these enzymes inactive have not yet been identified. To approach this issue, we used proteomics to identify amino acid residues that were oxidized after a relevant oxidative treatment (Fenton reaction). These oxidative modifications were included in the 3D-protein structures, and using molecular dynamics simulations, we then studied the behaviors of non-modified and oxidized enzymes. These simulations showed significant alterations of the conformational stability of proteins when oxidized, as evidenced by changes in root mean square deviation (RMSD) and principal component analyses (PCA) trajectories. Likewise, enzyme-ligand interactions such as hydrogen bonds were greatly reduced in quantity and quality in the oxidized proteins. Finally, free energy landscape plots showed that there was a more rugged energy surface in the oxidized proteins, implying a less favorable reaction pathway. These results reveal the basis for loss of function in these carbohydrate active enzymes (CAZYs) in T. reesei.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Illuminating dark matter halo density profiles without subhaloes

Cold dark matter haloes consist of a relatively smooth dark matter component as well as a system of bound subhaloes. It is the prevailing practice to include all mass, including mass in subhaloes, in studies of halo density profiles in simulations. However, often in observational studies satellites are treated as having their own distinct dark matter density profiles in addition to the profile of the host. This difference can make comparisons between theoretical and observed results difficult. In this work, we investigate density profiles of the smooth components of host haloes by excluding mass contained within subhaloes. We find that the density profiles of the smooth halo component (without subhaloes) differ substantially from the conventional halo density profile, declining more rapidly at large radii. We also find that concentrations derived from smooth density profiles exhibit less scatter at fixed mass and a weaker mass dependence than standard concentrations. Both smooth and standard halo profiles can be described by a generalized Einasto profile, an Einasto profile with a modified central slope, with smaller residuals than either a Navarro–Frenk–White or Einasto profile. Furthermore, these results hold for both Milky Way-mass and cluster-mass haloes. This new characterization of smooth halo profiles can be useful for many analyses, such as lensing and dark matter annihilation, in which the smooth and clumpy components of a halo should be accounted for separately.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Minimizing CGYRO HPC Communication Costs in Ensembles with XGYRO by Sharing the Collisional Constant Tensor Structure

First-principles fusion plasma simulations are both compute and memory intensive, and CGYRO is no exception. The use of many HPC nodes to fit the problem in the available memory thus results in significant communication overhead, which is hard to avoid for any single simulation. That said, most fusion studies are composed of ensembles of simulations, so we developed a new tool, named XGYRO, that executes a whole ensemble of CGYRO simulations as a single HPC job. By treating the ensemble as a unit, XGYRO can alter the global buffer distribution logic and apply optimizations that are not feasible on any single simulation, but only on the ensemble as a whole. The main saving comes from the sharing of the collisional constant tensor structure, since its values are typically identical between parameter-sweep simulations. This data structure dominates the memory consumption of CGYRO simulations, so distributing it among the whole ensemble results in drastic memory savings for each simulation, which in turn results in overall lower communication overhead.

CGYRO↗
DOE OSTI2021

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Droplet-Gas Interactions in Nanoelectrospray Multiphase Flow

Electrospray (ES) is production of a charged droplet plume that transits from an electrically biased supply capillary to a counter electrode under the influence of an electric field. Drag interactions with the surrounding gas decelerate the droplets while transferring the momentum from droplets to accelerate the surrounding gas, resulting in an induced gas flow. This work seeks to characterize the structure of the resulting gas jet and identify the key mechanisms defining the flow structure. The phenomenon of gas jets produced by momentum transfer from nano-electrospray (nES) plumes is explored with schlieren visualization, thermal anemometry, and numerical simulations. Schlieren visualization experiments provide information on the flow structure in support of simulation predictions, and the hot thermistor anemometry measurements of gas velocities outside the spray demonstrate quantitatively validated simulation results. The study reveals the formation of a moderately high velocity coaxial gas jet within the nES plume and provides insight into the overall flow structure of the induced flow. The multiphase electrohydrodynamic simulations enable numerical experimentation to explore the fundamental physics of coupled droplet-gas transport and the resulting flow structure. The simulations, confirmed by the experiments, reveal gas jetting induced by nES with a narrow (sub hundred micrometers in diameter) core originating from the nES liquid-jet breakup region and a surrounding larger-in-extent zone (several hundred micrometers in diameter) of lower velocity gas flow within the electrospray plume. This behavior is due to nES ejecting a stream of droplets from the tip of a narrow liquid cone-jet, where the combined effect of many small droplets transferring momentum to a confined region of gas yields a narrow but high-velocity gas stream. Furthermore, the micro-jets produced by nES have practical utility for mass spectrometry, 3D printing and fabrication, and thermal management.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Linking constituent phase properties to ductility and edge stretchability of two DP 980 steels

Two DP 980 steels were characterized with multiple methods to determine its microstructure characteristics, tensile properties and edge stretchability. The first (DP980-B) is a commercial grade DP980 steel produced by AK Steel, while the second (DP980-T) is a modification of the first one by a tempering process. Both contain two individual phases: ferrite and martensite with body centered cubic (BCC) and tetragonal (BCT) crystal structure respectively. ASTM standard tensile tests were performed for both materials, revealing that DP980-B has higher work hardening and larger total elongation than DP980-T. Standard hole piercing and subsequent hole expansion and extrusion tests were also performed. The critical hole expansion ratio (HER) of hole pierced sheet at different nominal clearances, on the other hand, show an opposite trend: the HER of DP980-T almost doubles that of DP980-B. This indicates the tensile ductility and edge stretchability are determined by different mechanisms due to different deformation modes. The ductility of sheet metal during uniaxial tension is determined by deformation instability, i.e. necking, due to less constraint at the region of deformation and fracture will occur quickly after necking. The contribution of post-necking deformation to the total elongation is insignificant for the high strength grades such as DP980 steels. The ductility during hole-expansion, however, is mainly determined by material fracture behavior that is dependent on phase property disparity and material intrinsic fracture parameters. With the individual phase properties for both DP steels determined by in situ tensile tests under high energy X-ray diffraction, the results show that DP980-T steel has lower property disparities between the two phases than DP980-B steel, due to the tempering process. This explains why the DP980-T steel has higher HER than DP980-B steel: lower phase disparity will lead to less local deformation during loading. The higher work hardening rate for DP980-B steel contributes to its higher uniform elongation compared with DP980-T steel based on the maximum load condition of deformation instability. An integrated finite element simulation framework for studying hole expansion is also presented here, based on the calculated individual phase properties from the combined high energy x-ray diffraction (HEXRD) and elastic plastic self-consistent modeling. The simulation results correlate well with the experimental results on the HER difference between the two materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The winter central Arctic surface energy budget: A model evaluation using observations from the MOSAiC campaign

This study evaluates the simulation of wintertime (15 October, 2019, to 15 March, 2020) statistics of the central Arctic near-surface atmosphere and surface energy budget observed during the MOSAiC campaign with short-term forecasts from 7 state-of-the-art operational and experimental forecast systems. Five of these systems are fully coupled ocean-sea ice-atmosphere models. Forecast systems need to simultaneously simulate the impact of radiative effects, turbulence, and precipitation processes on the surface energy budget and near-surface atmospheric conditions in order to produce useful forecasts of the Arctic system. This study focuses on processes unique to the Arctic, such as, the representation of liquid-bearing clouds at cold temperatures and the representation of a persistent stable boundary layer. It is found that contemporary models still struggle to maintain liquid water in clouds at cold temperatures. Given the simple balance between net longwave radiation, sensible heat flux, and conductive ground flux in the wintertime Arctic surface energy balance, a bias in one of these components manifests as a compensating bias in other terms. This study highlights the different manifestations of model bias and the potential implications on other terms. Three general types of challenges are found within the models evaluated: representing the radiative impact of clouds, representing the interaction of atmospheric heat fluxes with sub-surface fluxes (i.e., snow and ice properties), and representing the relationship between stability and turbulent heat fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Development and Test of Simulation Tools for EIC Beam-Beam Interaction (Final Technical Report)

This final technical report summarizes the work of the Michigan State University (MSU) team supported by grant # DE-SC0018973 awarded by the Office of Nuclear Physics, Department of Energy. The awarded proposal is a joint effort of Brookhaven National Laboratory (BNL, led by Dr. Yun Luo), Lawrence Berkeley National Laboratory (LBNL, led by Dr. Ji Qiang), Thomas Jefferson National Accelerator Facility (TJNAF, led by Dr. Yves Roblin) and MSU (led by Dr. Yue Hao). The MSU personnel supported by the grant include Dr. Yue Hao and Dr. Derong Xu, who is hired as a postdoctoral research fellow. MSU team ‘s work in this proposal focused on the beam dynamics study and numerical simulation of crabbed collision with crab cavities. Analytical calculations and numerous simulations have been done to identify beam dynamics effect out of numerical noises, study the synchro-betatron resonance in the crab crossing scheme, evaluate the effects of non-ideal settings for crab cavity and the effects of the crab crossing noises. The results have been published in journals and as conference proceedings. From the results of the proposal, we gained a clear understanding of the beam-beam interaction in the EIC designs and provided robust countermeasures to possible beam-beam interaction related to beam lifetime reduction, beam emittance growth, beam instabilities, and luminosity degradation, which significantly mitigate the technical risks associated with the EIC accelerator designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Reviews and syntheses: Opportunities for robust use of peak intensities from high-resolution mass spectrometry in organic matter studies

Abstract. Earth's biogeochemical cycles are intimately tied to the biotic and abiotic processing of organic matter (OM). Spatial and temporal variations in OM chemistry are often studied using direct infusion, high-resolution Fourier transform mass spectrometry (FTMS). An increasingly common approach is to use ecological metrics (e.g., within-sample diversity) to summarize high-dimensional FTMS data, notably Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). However, problems can arise when FTMS peak-intensity data are used in a way that is analogous to abundances in ecological analyses (e.g., species abundance distributions). Using peak-intensity data in this way requires the assumption that intensities act as direct proxies for concentrations. Here, we show that comparisons of the same peak across samples (within-peak) may carry information regarding variations in relative concentration, but comparing different peaks (between-peak) within or between samples does not. We further developed a simulation model to study the quantitative implications of using peak intensities to compute ecological metrics (e.g., intensity-weighted mean properties and diversity) that rely on information about both within-peak and between-peak shifts in relative abundance. We found that, despite analytical limitations in linking concentration to intensity, ecological metrics often perform well in terms of providing robust qualitative inferences and sometimes quantitatively accurate estimates of diversity and mean molecular characteristics. We conclude with recommendations for the robust use of peak intensities for natural organic matter studies. A primary recommendation is the use and extension of the simulation model to provide objective guidance on the degree to which conceptual and quantitative inferences can be made for a given analysis of a given dataset. Broad use of this approach can help ensure rigorous scientific outcomes from the use of FTMS peak intensities in environmental applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dispersion relation for gauge-free electromagnetic drift kinetics

Recently, a new approach to gyrokinetics, invariant under electromagnetic gauge transformations, was developed. The gyrocenter equations of motion are now expressed in terms of the perturbed fields instead of the potentials, in a form suitable for numerical simulations and analytic studies. In this paper, we verify that the long-wavelength limit, i.e., the drift-kinetic limit of the new gyrokinetic theory, is in line with existing work, providing a solid foundation for simulations. Here, we compute the dispersion relation of the new drift-kinetic theory in slab geometry and find agreement with a long-wavelength limit of the full Vlasov–Maxwell model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Impact of Advection Schemes on Tracer Interrelationships in Large-Eddy Simulations of Deep Convection

This study investigates the preservation of tracer interrelationships during advection in large-eddy simulations of an idealized deep convective cloud, which is particularly relevant to chemistry, aerosol, and cloud microphysics models. Employing the Cloud Model 1, advection is represented using third-, fifth-, and seventh-order weighted essentially non-oscillatory schemes. As a simplified analogy for cloud hydrometeors and aerosols, several inert passive tracers following linear and nonlinear relationships are initialized after the cloud reaches ~6-km depth. Numerical mixing in the simulated turbulent convective clouds leads to significant deviations from the initial nonlinear relationships between tracers. In these simulations, a considerable fraction of the grid points where the tracers’ nonlinear relationships are altered from advection are classified as unrealistic (e.g., ~13% for the environmental tracers on average), including errors from range-preserving unmixing and overshooting. Errors in the sum of three tracers are also relatively large, ranging between ~1% and 16% for 5% of the grid points in and near the cloud. The magnitude of unrealistic mixing and errors in the sum of three tracers generally increase with the order of accuracy of the advection scheme. These results are consistent across model grid spacings ranging from 50 to 200 m, and across three different flow realizations for each combination of grid spacing and advection scheme tested. Tests employing a previously proposed scalar normalization procedure show substantially reduced errors in the sum of three tracers with a relatively small negative impact on other tracer relationships. This analysis, therefore, suggests efficacy of the normalization procedure when applied to turbulent three-dimensional cloud simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A mechanism for reduced compression in indirectly driven layered capsule implosions

High-yield implosions on the National Ignition Facility rely on maintaining low entropy in the deuterium–tritium fuel, quantified by its adiabat, in order to efficiently couple energy to the hot spot through high compression of the fuel layer. We present very-high-resolution xRAGE simulation results that study the impacts of interfacial mixing and the jetting of materials due to surface defects, defects on internal interfaces, voids, and engineering features on fuel layer compression. Defects and voids are typically neglected in implosion simulations due to their small size and three-dimensional geometry. Our results showed that supersonic jets of material arise through weak spots in the shell at peak implosion velocity that prevent uniform compression of the fuel layer even when they do not introduce contaminant into the hot spot. This occurs despite maintaining low fuel entropy, since the formation of the weak spots involves nonradial displacement of fuel mass. In contrast, simulations show that fuel–ablator mixing due to interfacial instabilities has a much smaller impact on compression. We show that defects on interior interfaces of plastic capsules decrease compression by 15% to 25% and interfacial mixing between the ablator and fuel decreases compression by less than 1% for implosions with plastic or high-density carbon (HDC) ablators. For low adiabat implosions, the impact of jetting seeded by the support tent can also decrease the compression by 25%. We demonstrate that the inclusion of interior defects in simulations can explain the inferred compression in two fielded plastic capsule implosions and that the inclusion of voids, for which available characterization has large uncertainties, in simulations of HDC capsule implosions has a qualitatively consistent impact. This mechanism offers a potential explanation for persistently overestimated fuel compression in design simulations of layered implosions on the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Integrative visualization of the molecular structure of a cellular microdomain

Abstract An integrative approach to visualization is used to create a visual snapshot of the structural biology of the polar microdomain of Caulobacter crescentus . The visualization is based on the current state of molecular and cellular knowledge of the microdomain and its cellular context. The collaborative process of researching and executing the visualization has identified aspects that are well determined and areas that require further study. The visualization is useful for dissemination, education, and outreach, and the study lays the groundwork for future 3D modeling and simulation of this well‐studied example of a cellular condensate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of dilution-induced precipitates on the filtration of Hanford liquid tank wastes

To facilitate its vitrification, a portion of the radioactive wastes currently stored at the Hanford Site will be staged and treated using tank-side operations to render their chemistry compliant with the requirements of Hanford’s low-activity waste vitrification facility. Initial sampling of staged feeds indicates that process-water dilution, used to reduce waste feed sodium content to levels acceptable for vitrification (5–6 M Na), may cause precipitation of fine, difficult to settle solids that could affect downstream tank-side filtration and ion-exchange. However, dilution-induced precipitation has not been demonstrated under controlled, rigorous laboratory conditions. This paper presents a set of qualitative and quantitative assessments of dilution-induced precipitation using a nonradioactive, Hanford Tank AP-105 simulated waste. Further, these studies found that dilution of AP-farm waste simulants induced precipitation of up to 150 ppm solids, regardless of whether dilution was done with process water (which contains, among other analytes, naturally occurring Ca and Mg) or deionized water. Naturally occurring process-water analytes appeared to accelerate the rate (and possibly extent) of precipitation. Filtration of diluted waste simulants also found that the precipitated solids challenged prototypic tank-side filter operations; however, the impact to filtration performance was readily managed through waste staging settle/decant operations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Simulation of African Easterly Waves in a Global Climate Model

Abstract African easterly waves (AEWs) exert significant influence on local and downstream high-impact weather including tropical cyclone (TC) genesis over the Atlantic. Accurate representation of AEWs in climate and weather prediction models therefore is necessary for skillful predictions. In this study, we examine simulated AEWs, including their evolution, vertical structure, and linkage to tropical cyclone genesis, in the NASA Goddard Earth Observing System Model, version 5 (GEOS-5) atmospheric global climate model. Identified by the leading empirical orthogonal function mode of time-filtered precipitation, the observed westward propagating AEWs along the southern track over the Atlantic are largely captured in GEOS-5, but with a slower phase speed and significantly weaker amplitude downstream off the West Africa coast. The weak downstream development of AEWs in GEOS-5 is accompanied by much reduced TC genesis over the main development region. Further analyses suggest that the slow westward propagation and weaker AEW amplitude downstream can be ascribed to a weak African easterly jet, while overestimated negative (positive) meridional potential vorticity (PV) gradients appear to the north (south) of 10°N in GEOS-5. The greatly overestimated positive meridional PV gradient to the south of 10°N is expected to generate strong horizontal stretching in the AEW wave pattern in the model, which hinders organization of convection and its feedback to sustain the AEW development. Persistent and vigorous AEW precipitation in the Guinea Highlands of the West Africa coast could also be responsible for reduced westward propagation of AEWs in the model.

Meteorology & Atmospheric Sciences↗