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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Results: The initial data collection is achieved with physics-based molecular dynamics simulation. Contact matrices are calculated as the preliminary features extracted from the simulations. To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Finally, conventional and CVAE-based clustering methods are compared with metrics to rank the submolecular structures and propose potential candidates for lead optimization. Conclusion: With no need for extensive structure-activity data, our method provides new hints for drug modification hotspots which can be used to improve drug potency and reduce the lead optimization time. It can potentially become a valuable tool for medicinal chemists.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Meso-scale modeling of UO2 nuclear fuel to high burnup

To improve the economics of light water reactors for commercial nuclear energy generation, utility operators are seeking to obtain regulatory approval to run UO2 fuel to higher levels of burnup. One potential impediment to obtaining this approval is the phenomenon of fuel fragmentation, relocation, and dispersal (FFRD). FFRD can result when fuel experiences a rapid temperature transient, such as that occurring during a Loss Of Coolant Accident (LOCA). FFRD has historically been most associated with the rim region in UO2 fuel pellets, where the phenomenon of fragmentation is also referred to as pulverization due to the small size of the fragments. More recent evidence suggests that the so-called “dark zone” (due to its appearance in micrographs) that can be observed in the mid-radial regions of high burnup fuel is also susceptible to FFRD. Although empirical fuel performance models have been developed that can adequately predict pulverization in the rim region under typical LWR conditions, a scientific understanding of what underlies fuel restructuring and subsequent FFRD is lacking even in the rim region, and no models are currently available for the behavior the dark zone. To address these challenges, the U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has employed a multi-scale modeling approach to improve scientific understanding and develop new fuel performance models. In this talk, I will focus on meso-scale efforts, which form a crucial link between atomic-scale and engineering-scale models. Phase-field modeling combined with cluster dynamics is used to predict the restructuring process in the rim region. Phase-field fracture modeling, informed by atomistic simulations, is used to predict the onset of pulverization in the rim region. Combining these techniques together allows the extent of rim pulverization to be predicted. The formation and evolution of the dark zone has also been simulated with the phase-field method, using an improved approach to vacancy source term parameterization. The work shows the important impact of microstructure on fuel performance.

fracture↗
DOE OSTI2025

SZ–X-Ray Surface Brightness Fluctuations in the SPT-XMM Clusters

The hot plasma in galaxy clusters, the intracluster medium, is expected to be shaped by subsonic turbulent motions, which are key for heating, cooling, and transport mechanisms. The turbulent motions contribute to the nonthermal pressure, which, if not accounted for, consequently imparts a hydrostatic mass bias. Accessing information about turbulent motions is thus of major astrophysical and cosmological interest. Characteristics of turbulent motions can be indirectly accessed through surface brightness fluctuations. This study expands on our pilot investigations of surface brightness fluctuations in the Sunyaev–Zel’dovich and in X-ray data by examining, for the first time, a large sample of 60 clusters using both SPT-SZ and XMM-Newton data and spans the redshift range 0.2 < z < 1.5, thus constraining the respective pressure and density fluctuations within 0.6 R $_{500}$. We deem density fluctuations to be of sufficient quality for 32 clusters, finding mild correlations between the peak of the amplitude spectra of density fluctuations and various dynamical parameters. We infer turbulent velocities from density fluctuations with an average Mach number $\mathcal{M}$ 3D = 0.52 ± 0.14, in agreement with numerical simulations. For clusters with inferred turbulent Mach numbers from fluctuations in both pressure, $\mathcal{M}$ P , and density, $\mathcal{M}$ ρ , we find broad agreement between $\mathcal{M}$ P and $\mathcal{M}$ ρ . Our results suggest either a bimodal or a skewed unimodal Mach number distribution, with the majority of clusters being turbulence-dominated (subsonic) while the remainder are shock-dominated (supersonic).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Quantifying selective solvent transport under an electric field in mixed-solvent electrolytes

Electrolytes in lithium-ion batteries comprise solvent mixtures, but analysis of ion transport is always based on treating the solvents as a single-entity. We combine electrophoretic NMR (eNMR) measurements and molecular dynamics (MD) simulations to quantify electric-field-induced transport in a concentrated solution containing LiPF 6 salt dissolved in an ethylene carbonate/ethyl methyl carbonate (EC/EMC) mixture. The selective transport of EC relative to EMC is reflected in the difference between two transference numbers, defined as the fraction of current carried by cations relative to the velocity of each solvent species. This difference arises from the preferential solvation of cations by EC and its dynamic consequences. The simulations reveal the presence of a large variety of transient solvent-containing clusters which migrate at different velocities. Rigorous averaging over different solvation environments is essential for comparing simulated and measured transference numbers. Our study emphasizes the necessity of acknowledging the presence of four species in mixed-solvent electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Non-steady Reconnection in Global Simulations of Magnetosphere Dynamics

To analyze the non-steady magnetic reconnection during quasi-steady solar wind driving we employed high resolution global MHD model BATSRUS with non-MHD corrections in diffusion regions around the reconnection sites. To clarify the role of small-scale non-MHD effects on the global magnetospheric dynamic we performed simulations with different models of dissipation. We found that magnetopause surface is not in steady state even during extended periods of steady solar wind conditions. The so-called tilted reconnection lines become unstable due to formation of pressure bubbles, strong core field flux tubes, vortices, and traveling magnetic field cavities. Non-steady dayside reconnection results in formation of flux tubes with bended axis magnetically connecting magnetic field cavities generated at flanks and strong core segments formed near the subsolar region. We found that the rate of magnetic flux loading to the tail lobes is not very sensitive to the dissipation mechanism and details of the dayside reconnection. On the other hand the magnetotail reconnection rate, the speed of the reconnection site retreat and the global magnetotail dynamics strongly depend on the model of dissipation. THEMIS and Cluster observations are consistent with signatures predicted by simulations.

Kuznetsova, M. M.↗
DOE OSTI2022

Possibilities and Limitations of Kinematically Identifying Stars from Accreted Ultra-faint Dwarf Galaxies

Abstract The Milky Way has accreted many ultra-faint dwarf galaxies (UFDs), and stars from these galaxies can be found throughout our Galaxy today. Studying these stars provides insight into galaxy formation and early chemical enrichment, but identifying them is difficult. Clustering stellar dynamics in 4D phase space ( E , L z , J r , J z ) is one method of identifying accreted structure that is currently being utilized in the search for accreted UFDs. We produce 32 simulated stellar halos using particle tagging with the Caterpillar simulation suite and thoroughly test the abilities of different clustering algorithms to recover tidally disrupted UFD remnants. We perform over 10,000 clustering runs, testing seven clustering algorithms, roughly twenty hyperparameter choices per algorithm, and six different types of data sets each with up to 32 simulated samples. Of the seven algorithms, HDBSCAN most consistently balances UFD recovery rates and cluster realness rates. We find that, even in highly idealized cases, the vast majority of clusters found by clustering algorithms do not correspond to real accreted UFD remnants and we can generally only recover 6% of UFDs remnants at best. These results focus exclusively on groups of stars from UFDs, which have weak dynamic signatures compared to the background of other stars. The recoverable UFD remnants are those that accreted recently, z accretion ≲ 0.5. Based on these results, we make recommendations to help guide the search for dynamically linked clusters of UFD stars in observational data. We find that real clusters generally have higher median energy and J r , providing a way to help identify real versus fake clusters. We also recommend incorporating chemical tagging as a way to improve clustering results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms

This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced binding energy observed in the linker zone. Quantum Theory of Atoms in Molecules (QTAIM) and electron localization function (ELF) analyses highlight the roles of hydrogen bonding and steric hindrance. MD simulations unveil temperature-dependent hydration dynamics, with structural transitions marked by changes in the radius of gyration (Rg) and the radial distribution function (RDF), aligning with DFT findings. Our work goes beyond prior studies by combining a DFT, QTAIM and MD simulations approach across different PNIPAM monomer-to-30mer structures. It introduces a systematic quantification of pseudo-saturation thresholds and explores water clustering dynamics with structural specificity, which have not been previously reported in the literature. These novel insights establish a more complete molecular-level picture of PNIPAM hydration behavior and temperature responsiveness, emphasizing the importance of amide hydrogen and carbonyl oxygen sites in hydrogen bonding, which weakens above the lower critical solution temperature (LCST), resulting in increased hydrophobicity and paving the way for understanding water sorption mechanisms, offering guidance for future applications such as dehumidification and atmospheric water harvesting.

08 HYDROGEN↗
DOE OSTI2026

Scalable Generation of High-fidelity Synthetic Population Ensembles

Used within social simulations, synthetic population ensembles enable uncertainty quantification (UQ) methods for obtaining more robust model inference and prediction. A synthetic population ensemble is a series of plausible virtual reconstructions of an area’s population at the granularity of people and residences, generated stochastically to preserve privacy of the source population survey’s respondents. In this paper, we demonstrate the production of large synthetic population ensembles for the U.S. via Oak Ridge National Laboratory’s UrbanPop framework to support modeling of high spatial resolution energy affordability metrics from nationwide social surveys in collaboration with the fusionACS project. The study involves two scenarios: creating ensembles for (1) 17 U.S. metropolitan areas in 2019 and (2) full U.S. Census Divisions in 2023, with each scenario consisting of 41 population instances (a base realization and 40 replicates). To accomplish this task at scale, we configured an integrated system within a research cloud, comprised of virtual containerizations, GPU-enhanced functionality, and orchestrated deployments of UrbanPop’s maturing Likeness Python ecosystem. Results demonstrate we maintained high-fidelity approximations of residential totals by areas of interest and the demographic characteristics of neighborhoods while reducing manual workflow burdens. Finally, we discuss plans to fine-tune and further develop our automated workflows for truly distributed job orchestration to increase computational efficiency, as well as provide an outlook for broadening applications of the ensembles.

Cluster computing↗
DOE OSTI2024

High-Pressure and Temperature Effects on the Clustering Ability of Monohydroxy Alcohols

This study examined the clustering behavior of monohydroxy alcohols, where hydrogen-bonded clusters of up to a hundred molecules on the nanoscale can form. By performing X-ray diffraction experiments at different temperatures and under high pressure, we investigated how these conditions affect the ability of alcohols to form clusters. The pioneering high-pressure experiment performed on liquid alcohols contributes to the emerging knowledge in this field. Implementation of molecular dynamics simulations yielded excellent agreement with the experimental results, enabling the analysis of theoretical models. Here we show that at the same global density achieved either by alteration of pressure or temperature, the local aggregation of molecules at the nanoscale may significantly differ. Surprisingly, high pressure not only promotes the formation of hydrogen-bonded clusters but also induces the serious reorganization of molecules. This research represents a milestone in understanding association under extreme thermodynamic conditions in other hydrogen bonding systems such as water.

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

Neural Network for Principle of Least Action

The principle of least action is the cornerstone of classical mechanics, theory of relativity, quantum mechanics, and thermodynamics. Here, we describe how a neural network (NN) learns to find the trajectory for a Lennard-Jones (LJ) system that maintains balance in minimizing the Onsager–Machlup (OM) action and maintaining the energy conservation. The phase-space trajectory thus calculated is in excellent agreement with the corresponding results from the “ground-truth” molecular dynamics (MD) simulation. Furthermore, we show that the NN can easily find structural transformation pathways for LJ clusters, for example, the basin-hopping transformation of an LJ 38 from an incomplete Mackay icosahedron to a truncated face-centered cubic octahedron. Unlike MD, the NN computes atomic trajectories over the entire temporal domain in one fell swoop, and the NN time step is a factor of 20 larger than the MD time step. The NN approach to OM action is quite general and can be adapted to model morphometrics in a variety of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Study Of Heating Of The Base Region Of A Rocket

Report describes theoretical study of heating in base region of proposed rocket called "NLS 1.5 stage reference vehicle." Study employed approach based on computational fluid dynamics (CFD). Involved numerical simulations of flow field in base region and in main exhaust plume of cluster of six engines with heat shields.

Ascoli, Edward P.↗
NASA NTRS1995

Numerical Simulations of High Enthalpy Pulse Facilities

Axisymmetric flows within shock tubes and expansion tubes are simulated including the effects of finite rate chemistry and both laminar and turbulent boundary layers. The simulations demonstrate the usefulness of computational fluid dynamics for characterizing the flows in high enthalpy pulse facilities. The modeling and numerical requirements necessary to simulate these flows accurately are also discussed. Although there is a large body of analysis which explains and quantifies the boundary layer growth between the shock and the interface in a shock tube, there is a need for more detailed solutions. Phenomena such as thermochemical nonequilibrium. or turbulent transition behind the shock are excluded in the assumptions of Mirels' analysis. Additionally there is inadequate capability to predict the influence of the boundary layer on the expanded gas behind the interface. Quantifying the gas in this region is particularly important in expansion tubes because it is the location of the test gas. Unsteady simulations of the viscous flow in shock tubes are computationally expensive because they must follow features such as a shock wave over the length of the facility and simultaneously resolve the small length scales within the boundary layer. As a result, efficient numerical algorithms are required. The numerical approach of the present work is to solve the axisymmetric gas dynamic equations using an finite-volume formulation where the inviscid fluxes are computed with a upwind TVD scheme. Multiple species equations are included in the formulation so that finite-rate chemistry can be modeled. The simulations cluster grid points at the shock and interface and translate this clustered grid with these features to minimize numerical errors. The solutions are advanced at a CFL number of less than one based on the inviscid gas dynamics. To avoid limitations on the time step due to the viscous terms, these terms are treated implicitly. This requires a block tri-diagonal matrix inversion along each line of cells normal to the wall. The cost of this inversion is more than offset by the larger allowable time step. The source terms representing the finite-rate chemical kinetics are also treated implicitly. An algebraic turbulence model for compressible flow is used. The flow in a low pressure shock tube is computed and the results are compared with Mirels'analysis. The driven gas is nitrogen at 70 Pa, and the incident shock speed is approximately 2.9 km/sec so that there is little dissociation. The simulations include a laminar boundary layer and are run until the limiting flow regime is achieved. At this limit, the shock and interface travel at the same velocity because the amount of driven gas between these two features remains the same: the mass flow across the shock is equal to the mass of gas being entrained at the interface by the boundary layer. Simulations with several grids are presented to establish the grid independence of the solution, Good agreement is achieved between Mirels' correlations and the computations. This is expected since the flow conditions are chosen to be consistent with the assumptions used in Mirels' analysis. This comparison adds credibility to the numerical approach and highlights some of the differences between the theory and the detailed simulations. In addition, simulations of the HYPULSE expansion tube are presented for two operating conditions and the computations are compared to experimental data. The operating gas for both cases is nitrogen. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium. in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a pressure of 38 kPa and is characterized by a turbulent boundary layer. The simulations compare well with experiment and reveal that the nonuniformity in pressure observed during the test time is related to variations in the boundary layer displacement thickness.

Wilson, Gregory J.↗
DOE OSTI2024

Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding

We launched a combined negative ion photoelectron spectroscopy and multiscale theoretical investigation on the geometric and electronic structures of a series of acetonitrile-solvated dodecaborate clusters, i.e., B 12 H 12 2- ·nCH 3 CN (n = 1–4). The electron binding energies of B 12 H 12 2- ·nCH 3 CN are observed to increase with cluster size, suggesting their enhanced electronic stability. B3LYP-D3(BJ)/ma-def2-TZVP geometry optimizations indicate each acetonitrile molecule binds to B 12 H 12 2- via a threefold dihydrogen bond (DHB) B3–H3 ⋮⋮⋮ H3C–CN unit, in which three adjacent nucleophilic H atoms in B 12 H 12 2- interact with the three methyl hydrogens of acetonitrile. The structural evolution from n = 1 to 4 can be rationalized by the surface charge redistributions through the restrained electrostatic potential analysis. Notably, a super-tetrahedral cluster of B 12 H 12 2- solvated by four acetonitrile molecules with 12 DHBs is observed. The post-Hartree–Fock domain-based local pair natural orbital- coupled cluster singles, doubles, and perturbative triples [DLPNO-CCSD(T)] calculated vertical detachment energies agree well with the experimental measurements, confirming the identified isomers as the most stable ones. Furthermore, the nature and strength of the intermolecular interactions between B 12 H 12 2- and CH 3 CN are revealed by the quantum theory of atoms-in-molecules and the energy decomposition analysis. Ab initio molecular dynamics simulations are conducted at various temperatures to reveal the great kinetic and thermodynamic stabilities of the selected B 12 H 12 2- ·CH 3 CN cluster. The binding motif in B 12 H 12 2- ·CH 3 CN is largely retained for the whole halogenated series B 12 X 12 2- ·CH 3 CN (X = F–I). This study provides a molecular-level understanding of structural evolution for acetonitrile-solvated dodecaborate clusters and a fresh view by examining acetonitrile as a real hydrogen bond (HB) donor to form strong HB interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Spatial and Temporal Signatures of Flux Transfer Events in Global Simulations of Magnetopause Dynamics

Flux transfer events (FTEs) were originally identified by transient bipolar variations of the magnetic field component normal to the nominal magnetopause centered on enhancements in the total magnetic field strength. Recent Cluster and THEMIS multi-point measurements provided a wide range of signatures that are interpreted as evidence for FTE passage (e.g., crater FTE's, traveling magnetic erosion regions). We use the global magnetohydrodynamic (MHD) code BATS-R-US developed at the University of Michigan to model the global three-dimensional structure and temporal evolution of FTEs during multi-spacecraft magnetopause crossing events. Comparison of observed and simulated signatures and sensitivity analysis of the results to the probe location will be presented. We will demonstrate a variety of observable signatures in magnetic field profile that depend on space probe location with respect to the FTE passage. The global structure of FTEs will be illustrated using advanced visualization tools developed at the Community Coordinated Modeling Center

Kuznetsova, Maria M.↗
DOE OSTI2024

Subhalos in Galaxy Clusters: Coherent Accretion and Internal Orbits

Subhalo dynamics in galaxy cluster host halos govern the observed distribution and properties of cluster member galaxies. We use the IllustrisTNG simulation to investigate the accretion and orbits of subhalos found in cluster-size halos. We find that the median change in the major axis direction of cluster-size host halos is approximately 80° between a ∼ 0.1 and the present day. We identify coherent regions in the angular distribution of subhalo accretion, and ∼68% of accreted subhalos enter their host halo through ∼38% of the surface area at the virial radius. The majority of galaxy clusters in the sample have ∼2 such coherent regions. We further measure angular orbits of subhalos with respect to the host major axis and use a clustering algorithm to identify distinct orbit modes with varying oscillation timescales. The orbit modes correlate with subhalo accretion conditions. Subhalos in orbit modes with shorter oscillations tend to have lower peak masses and accretion directions somewhat more aligned with the major axis. One orbit mode, exhibiting the least oscillatory behavior, largely consists of subhalos that accrete near the plane perpendicular to the host halo major axis. Our findings are consistent with expectations from inflow from major filament structures and internal dynamical friction: most subhalos accrete through coherent regions, and more massive subhalos experience fewer orbits after accretion. Our work offers a unique quantification of subhalo dynamics that can be connected to how the intracluster medium strips and quenches cluster galaxies.

galaxy clusters↗
DOE OSTI2020

Effect of Confinement of SIA Cluster Diffusion by Impurities on Radiation Defect Accumulation due to 14MeV neutrons in Tungsten

Impurities acting as traps, reduce the self-interstitial atom (SIA) cluster mobility, thereby increasing recombination and in turn enhancing radiation-resistance of polycrystalline materials. However, at elevated temperatures, depending on SIA-trap (impurity) binding energy, SIA clusters may trap and detrap (detach) numerous times. In tungsten, SIA clusters of all sizes glide one-dimensionally (1D) along their Burgers vector direction. Hence, detrapped SIAs would retrace their path, confining their 1D-glide between traps. However, small SIA clusters can change the direction of their 1D-glide by overcoming a rotation barrier. In addition, impurities or solutes are known to reduce this barrier. A lower rotation barrier can result in detrapped SIA clusters that diffuse in a random 1D direction, effectively leading to 3D (net-3D) diffusion. Here we investigate the effect of two cases of SIA diffusion, namely confined-1D diffusion and net-3D diffusion, on the damage accumulation in polycrystalline tungsten under 14 MeV neutron irradiation using the object kinetic Monte Carlo method. Simulations were performed using cascade debris obtained from molecular dynamics simulations with primary knock-on atom (PKA) energies corresponding to 14 MeV neutrons. In the simulations with net-3D diffusion, SIA clusters of all sizes diffuse in a random 1D direction after the clusters detrap. While for the confined 1D diffusion case, SIA clusters larger than size 5 retain their original direction of 1D-glide. In both types of simulations, trapped vacancies are assumed to be permanently immobilized. Unexpectedly, the damage accumulation was lower with confined 1D diffusion than that with net-3D. We present a systematic comparison of the influence of the two cases of SIA diffusion on the radiation damage accumulation as a function of dose rate, detrapping barrier, and impurity concentration at 1025 K.

Accumulation and recovery of lattice damage, tungs↗
NASA NTRS2001

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗