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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling ethanol/water adsorption in all-silica zeolites using the real adsorbed solution theory

A comprehensive set of single-component and binary isotherms were collected for ethanol/water adsorption into the siliceous forms of 185 known zeolites using grand-canonical Monte Carlo simulations. Using these data, a systematic analysis of ideal/real adsorbed-solution theory (IAST/RAST) was conducted and activity coefficients were derived for ethanol/water mixtures adsorbed in different zeolites based on RAST. It was found that activity coefficients of ethanol are close to unity while activity coefficients of water are larger in most zeolites, indicating a positive excess free energy of the mixture. This observation can be attributed to water/ethanol interactions being less favorable than water/water interactions in the single-component adsorption of water at comparable loadings. The deviation from ideal behavior can be highly structure-dependent but no clear correlation with pore diameters was identified. Furthermore, our analysis also demonstrates the following: (1) accurate unary isotherms in the low-loading regime are critical for obtaining physically sensible activity coefficients; (2) the global regression scheme to solve for activity model parameters performs better than fitting activity models to activity coefficients calculated locally at each binary state point; and (3) including the dependence on adsorption potential offers only a minor benefit for describing binary adsorption at the lowest fugacities. Finally, the Margules activity model was found incapable of capturing the non-ideal adsorption behavior over the entire range of fugacities and compositions in all zeolites, but for conditions typical of solution-phase adsorption, RAST predictions using zeolite-specific or even bulk Margules parameters provide an improved description compared to IAST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A compact x-ray spectrometer for measurements of electron temperature distributions in inertial confinement fusion implosions at OMEGA

The Wedge Range Filter (WRF), commonly used for proton spectroscopy at the OMEGA Laser Facility and National Ignition Facility, is adapted to measure the x-ray continuum spectrum through transmission measurement using a continuous-gradient filter. Continuum x rays emitted from the hotspot of an implosion contain information about the plasma composition and electron temperature. The WRF data are leveraged to probe this distribution, specifically the electron temperature distribution. In this work, the data recorded with the WRF are forward modeled using a temperature distribution model folded with the WRF response function. An uncertainty analysis is conducted through a Bayesian regression algorithm using a Hamiltonian Monte Carlo sampler. This analysis enables the uncertainties in the instrument response to be folded into the uncertainty estimation of the electron temperature and absolute x-ray emission. Data analysis for a series of OMEGA implosions is presented and compared with radiation hydrodynamic simulations.

Lasers↗
DOE OSTI2025

Constraining the 3He + 3He Gamow energy probed in high energy density plasmas at the National Ignition Facility

Polar-direct-drive implosions at the National Ignition Facility generated large plasma volumes to study the 3He + 3He fusion reaction. The ion temperature, which determines the Gamow peak energy, was constrained by isolating the thermal contribution to the D3He-proton spectral width in a 3He plasma doped with deuterium. X-ray penumbral imaging was used to measure electron temperature, density, and hotspot volume, which was subsequently used to model the spectral broadening from plasma stopping power. Results showed 30% of the D3He-proton spectral width was due to stopping power, with residual flows contributing ≈10%. The 3He temperature was determined as T3He = 12.4 ± 3.2 keV, corresponding to a Gamow energy of 95 ± 14 keV. These experiments achieved the lowest Gamow energy to date for studying 3He + 3He fusion in high energy density plasma, approaching conditions in the Sun.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Statistical inference of collision frequencies from x-ray Thomson scattering spectra

Thomson scattering spectra measure the response of plasma particles to incident radiation. In warm dense matter, which is opaque to visible light, x-ray Thomson scattering (XRTS) enables a detailed probe of the electron distribution and has been used as a diagnostic for electron temperature, density, and plasma ionization. In this work, we examine the sensitivities of inelastic XRTS signatures to modeling details, including the dynamic collision frequency and the electronic density of states. Applying verified Monte Carlo inversion methods to dynamic structure factors obtained from time-dependent density functional theory, we assess the utility of XRTS signals as a way to inform the dynamic collision frequency, especially its direct-current limit, which is directly related to the electrical conductivity.

Collision frequency↗
DOE OSTI2024

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

In this study, we present a novel orientation discretization approach based on the rhombic triacontahedron for Monte Carlo simulations of semiflexible polymer chains, aiming at enhancing structural analysis through rheo-small-angle scattering (rheo-SAS). Our approach provides a more accurate representation of the geometric features of semiflexible chains under deformation, surpassing the capabilities of traditional lattice structures. Validation against the Kratky–Porod chain system demonstrated superior consistency, underscoring its potential to significantly improve the precision of uncovering geometric details from rheo-SAS data. Further, this approach opens new avenues for investigating the conformations of semiflexible polymers and mechanically induced phase transitions in more complex polymer structures, offering deeper insights into their behavior under various conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Incident beam optics optimization for the single crystal neutron diffractometer Pioneer with a polarized beam option

Pioneer, a next-generation single-crystal neutron diffractometer, is under development for Oak Ridge National Laboratory’s Second Target Station. Designed to address a wide range of scientific questions, Pioneer will deliver homogeneous neutron beams with customizable size and divergence and provide a polarized beam option. This article introduces its incident beam optics, highlighting the optimization methodology and the simulated performance. Pioneer will utilize a modified elliptical-straight guide for neutron transport and deploy slit packages and insertable apertures to control beam size and divergence. The optimized guide geometry matches the optimal-and-full-sample-illumination condition, and the beam control system effectively filters out unwanted neutrons while preserving the desired ones. In addition, we have found that polygon-approximated guides provide satisfactory transport efficiency and beam homogeneity, eliminating the need for truly curved guides. Further, to enhance neutronics performance and reduce cost, the coatings of supermirror elements are individually optimized to the lowest half-integer m-values that are sufficient to deliver the desired neutrons. After evaluating polarizing V-cavities and 3 He spin filters over the default polarized wavelength band of 1.2–5.5 Å, we selected a translatable multichannel polarizing V-cavity as the incident beam polarizer. Strategically placed at a location where the beam divergence is low and a large in-guide gap has negligible impact on transport efficiency, the optimized V-cavity achieves an average P 2 T of ~35%.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Charge regulation effects on colloidal mixture nanoparticles

Changes in pH within a system containing dissociable sites affect the protonation and deprotonation of these groups, thereby influencing their physical properties. In response, the system modifies their surface charge, affecting electrostatic interactions, aggregation, stability, and structural behavior. Although the pH can be tuned in experiments, it is difficult to model this phenomenon using simulations or theoretical approaches. Here, we perform hybrid Monte Carlo-molecular dynamics simulations to model charge regulation effects in an equimolar colloidal charged system. We compare charge regulation effects with those of a system in which the charges of colloidal nanoparticles are not dissociable. The comparison between the two cases modifies the phase diagram, and it changes the volume fraction where a percolation network of nanoparticles is found. Charge regulation is found to destroy network formation, as the charge in the nanoparticles is modified because of the cooperativity dependency of the degree of charge dissociation sites among the nanoparticles favoring cluster formation. Furthermore, our work suggests that the ionic and/or electronic conductivity in functionalized nanoparticles can be modified by changing pH values. It also guides the experimental design of oppositely charged nanoparticles as inks for 3D printing processes.

Classical statistical mechanics↗
DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗
DOE OSTI2025

Simultaneous inference of equation of state parameters and unknown data errors with uncertainty quantification via hierarchical Bayesian posterior maximization

Equations of state (EOSs) are a key component in running hydrodynamic simulations as they relate the thermodynamic states for the material. The Davis reactants EOS is commonly used for modeling high explosives (HEs), and the EOS model parameters are calibrated using material specific data. The calibrations are often performed with uncertainty quantification via Bayesian inference to account for uncertainty in the data and generate ensembles of likely parameters. However, there are relatively few HE data sets to use for calibration and many are historical and lack error information. In this work, we simultaneously calibrate the Davis reactants EOS model parameters and unknown data error terms for the high explosive PBX 9501. To quantify the uncertainty in the models and the data, we use a Bayesian framework for the calibration and compute the hierarchical Bayesian posterior distribution with both a posteriori maximization approach and Markov Chain Monte Carlo. In general, we find that, given our assumptions, the two approaches result in similar calibrated parameters, posterior covariance matrices, and insights about the parameters but that the posterior maximization requires far less computational resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Confinement-controlled selective CO 2 insertion into a dicopper dihydride core: A multiscale mechanistic study

CO 2 is an abundant C 1 feedstock for fuel and chemical synthesis. We have previously demonstrated experimentally a stepwise insertion of CO 2 into a [Cu 2 H 2 ] core via a solid–gas in crystallo reaction, forming formate species that are unstable and inaccessible under solution-phase conditions. This work elucidates how structural confinement within the crystal lattice enables such selective reactivity. In particular, co-crystallized tetrahydrofuran molecules induce site asymmetry around the [Cu 2 H 2 ] unit, modulating both the local electronic environment and CO 2 diffusion pathways. Using a multiscale computational approach that combines classical molecular mechanics, hybrid quantum mechanics/molecular mechanics molecular dynamics, and enhanced-sampling free energy calculations, we demonstrate how site asymmetry affects CO 2 binding affinities and reaction pathways. These results provide detailed mechanistic insight into CO 2 insertion and hydride transfer, highlighting key differences between crystal- and solution-phase pathways and offering a general framework for understanding how lattice confinement shapes chemical reactivity.

Chemical bonding↗
DOE OSTI2025

Two-frequency RF fields induced multipactor in coaxial transmission lines

This study presents a comprehensive investigation of two-surface multipactor discharge in coaxial transmission lines under two-frequency radio frequency (RF) excitation using one-dimensional Monte Carlo simulations validated against three-dimensional particle-in-cell simulations and experimental data. The results show that introducing a second carrier mode can suppress multipactor by reshaping and shrinking the susceptibility region, with the extent and location of suppression strongly dependent on the device's aspect ratio and the relative phase of the second carrier mode. Distinct suppression patterns are observed across different fd regimes, while in some cases, susceptibility expansion also occurs under two-frequency operation. A key outcome is the identification and delineation of pure and mixed multipactor modes in coaxial geometry, where analytical mode boundaries are not readily available. Unlike planar geometries, pure-mode regions in coaxial systems overlap with mixed-mode domains, complicating mode identification. Additionally, image charge forces are found to have negligible influence on susceptibility thresholds but strongly affect electron growth rates. These findings offer valuable insights into the use of waveform engineering for controlling multipactor in high-power RF systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Development of interatomic potential and effect of ordering on defect properties in CrMnV

Developing materials that can withstand extreme environments, such as high radiation doses and elevated temperatures, is crucial for next-generation particle accelerators, including the 2.4 MW Long-Baseline Neutrino Facility. High-Entropy Alloys have emerged as promising candidates for beam window materials due to their superior mechanical strength, corrosion resistance, and radiation tolerance. In this study, we focus on the Cr–Mn–V alloy system, developing and employing machine-learning interatomic potentials (MLIPs) to investigate the formation of an ordered phase and its influence on defect properties. Using hybrid Monte Carlo-Molecular Dynamics simulations, we observe the formation of a B2-ordered phase at lower temperatures, consistent with Density Functional Theory (DFT) predictions. Ordered structures display a bimodal distribution of migration energies and reduced mean square displacement values, indicating suppressed vacancy diffusion. Our results also show that the migration energy barrier varies based on the atomic species, with Mn and V exhibiting the highest and lowest average barriers, respectively. These findings suggest that atomic ordering inhibits defect mobility, potentially enhancing the radiation resistance of CrMnV alloys. The validated MLIP provides a reliable framework for simulations that are faster than traditional DFT while maintaining the accuracy required to study defect and ordering properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Equilibrium Core Model for Micro Pebble Bed Reactors Using OpenMC

Estimating the equilibrium state for pebble bed reactors (PBRs) presents complex challenges as it requires simultaneous consideration of changes in the pebbles’ movement as well as their fuel compositions. Whereas traditional approaches use multigroup diffusion codes for neutronics calculations of PBRs’ equilibrium state, the double-heterogeneity of PBRs complicates neutron cross-section generation. Continuous-energy Monte Carlo (MC) methods are better suited for detailed PBR analysis because of their natural handling of double-heterogeneity, but they demand substantially more computational resources. Here, this study introduces a novel method for efficiently estimating the equilibrium state in small and micro PBRs with reduced computational cost. The method is anticipated to accelerate the processes of core design and performing parametric studies for utilizing advanced fuel and structural materials. The HTR-10 reactor design was used for validating the method’s predictions and evaluating its computational efficiency. When compared to reference calculation values from the literature, criticality (k-effective) was predicted to be approximately within the margin of error of the MC transport calculation, average core power density (in megawatts per cubic meter) was predicted within 2.5% relative error, and maximum thermal flux (10 13 n/cm 2 .s −1 ) was predicted within 1.8% relative error. The calculated inventory of fission products and fuel composition in the equilibrium core were within 15% and 16.6%, respectively, when compared to reported values from the literature. The difference is attributed to variance in the considered values of the core temperature, which was found to significantly affect the depletion analyses.

Equilibrium core↗
DOE OSTI2020

Fast matrix algebra for Bayesian model calibration

In Bayesian model calibration, evaluation of the likelihood function usually involves finding the inverse and determinant of a covariance matrix. When Markov Chain Monte Carlo (MCMC) methods are used to sample from the posterior, hundreds of thousands of likelihood evaluations may be required. In this paper, we demonstrate that the structure of the covariance matrix can be exploited, leading to substantial time savings in practice. Here, we also derive two simple equations for approximating the inverse of the covariance matrix in this setting, which can be computed in near-quadratic time. The practical implications of these strategies are demonstrated using a simple numerical case study and the "quack" R package. For a covariance matrix with 1000 rows, application of these strategies for a million likelihood evaluations leads to a speedup of roughly 4000 compared to the naive implementation

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The ICRP, MELODI, and ALLIANCE workshop on effects of ionizing radiation exposure in offspring and next generations: a summary of discussions

Task Group 121 – Effects of ionizing radiation exposure in offspring and next generations – is a task group under the Committee 1 of the International Commission on Radiological Protection (ICRP), approved by the Main Commission on 18th November 2021. The main goals of Task Group 121 are to (1) review and update the scientific literature of relevance to radiation-related effects in the offspring of parent(s) exposed to ionizing radiation in both human and non-human biota; (2) to assess preconceptional and intrauterine effects of radiation exposure and related morbidity and mortality; and, (3) to provide advice about the level of evidence and how to consider these preconceptional and postconceptional effects in the system of radiological protection for humans and non-human biota. The Task Group is reviewing relevant literature since Publication 90 ‘Biological effects after prenatal irradiation (embryo and fetus)’ (2003) and will include radiation-related effects on future generations in humans, animals, and plants. This review will be conducted to account for the health effects on offspring and subsequent generations in the current system of radiological protection. Radiation detriment calculation will also be reviewed. Finally, preliminary recommendations will be made to update the integration of health effects in offspring and next generations in the system of radiological protection. A Workshop, jointly organized by ICRP Task Group 121 and European Radiation Protection Research Platforms MELODI and ALLIANCE was held in Budapest, Hungary, from 31st May to 2nd June 2022. Participants discussed four important topics: (1) hereditary and epigenetic effects due to exposure of the germ cell line (preconceptional exposure), (2) effects arising from exposure of the embryo and fetus (intrauterine exposure), (3) transgenerational effects on biota, and (4) its potential impact on the system of radiological protection. Based on the discussions and presentations during the breakout sessions, newer publications, and gaps on the current scientific literature were identified. For instance, there are some ongoing systematic reviews and radiation epidemiology reviews of intrauterine effects. There are newer methods of Monte Carlo simulation for fetal dosimetry, and advances in radiation genetics, epigenetics, and radiobiology studies. While the current impact of hereditary effects on the global detriment was reported as small, the questions surrounding the effects of radiation exposure on offspring and the next generation are crucial, recurring, and with a major focus on exposed populations. Here, this article summarizes the workshop discussions, presentations, and conclusions of each topic and introduces the special issue of the International Journal of Radiation Biology resulting from the discussions of the meeting.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2020

Double differential distributions of e-emission in ionization of N 2 by 3,4 and 5 keV electron impact

In this paper, we report the measurement of the absolute double differential cross sections (DDCS) of secondary electrons emitted due to the ionization of N2 molecule in collisions with fast electrons having energies between 3 and 5 keV. The emitted electrons with energies from 1-500 eV have been measured for different forward and backward emission angles. The measured DDCS have been compared with the state-of-the-art first Born approximation with correct boundary condition (CB1) model calculations as well as with the classical trajectory Monte Carlo (CTMC) method. From the measured DDCS, the single differential cross sections (SDCS) as a function of the emission energies have been computed and eventually the total ionization cross sections (TCS) have been derived. The TCS values are also compared with a semi-empirical calculation, namely, the CSP-ic (complex scattering potential-ionization contribution) model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

PICSAR-QED: a Monte Carlo module to simulate strong-field quantum electrodynamics in particle-in-cell codes for exascale architectures

Abstract Physical scenarios where the electromagnetic fields are so strong that quantum electrodynamics (QED) plays a substantial role are one of the frontiers of contemporary plasma physics research. Investigating those scenarios requires state-of-the-art particle-in-cell (PIC) codes able to run on top high-performance computing (HPC) machines and, at the same time, able to simulate strong-field QED processes. This work presents the PICSAR-QED library, an open-source, portable implementation of a Monte Carlo module designed to provide modern PIC codes with the capability to simulate such processes, and optimized for HPC. Detailed tests and benchmarks are carried out to validate the physical models in PICSAR-QED, to study how numerical parameters affect such models, and to demonstrate its capability to run on different architectures (CPUs and GPUs). Its integration with WarpX, a state-of-the-art PIC code designed to deliver scalable performance on upcoming exascale supercomputers, is also discussed and validated against results from the existing literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The boundary density profile of a Coulomb droplet. Freezing at the edge

In this paper, we revisit the problem of computing the boundary density profile of a droplet of two-dimensional one-component plasma (2D OCP) with logarithmic inter- action between particles in a confining harmonic potential. At a sufficiently low temperature, but still in the liquid phase, the density exhibits oscillations as a function of the distance to the boundary of the droplet. We obtain the density profile numerically using Monte-Carlo simulations of the 2D OCP. We argue that the decay and period of those oscillations can be explained within a picture of the Wigner crystallization near the boundary, where the crystal is gradually melted with the increasing distance to the boundary.

2D OCP↗