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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Integrative mapping reveals molecular features underlying the mechanism of nucleocytoplasmic transport

Nuclear pore complexes (NPCs) enable rapid, selective, and robust nucleocytoplasmic transport. To explain how transport emerges from the system components and their interactions, we used experimental data and theoretical information to construct an integrative Brownian dynamics model of transport through an NPC, coupled to a kinetic model of transport in the cell. The model recapitulates key aspects of transport for a wide range of molecular cargoes, including preribosomes and viral capsids. Our model quantifies how flexible phenylalanine-glycine (FG) repeat proteins create an entropic barrier to passive diffusion and how this barrier is selectively lowered in facilitated diffusion by the many transient interactions of nuclear transport receptors with the FG repeats. Selective transport is enhanced by “fuzzy” multivalent interactions, redundant FG repeat mass, coupling to the energy-dependent RanGTP concentration gradient, and exponential dependence of transport kinetics on the transport barrier. Our model will facilitate rational modulation of the NPC and its artificial mimics.

Raveh, Barak [School of Computer Science and Engin↗
DOE OSTI2026

Development of MOSCATO: A CFD-Level Electrochemistry and Corrosion Simulator for Molten Salt Systems

For both coolant and fueled variants of molten salt reactors (MSRs), the corrosion of structural materials is a significant challenge. The corrosion stems from chemical and electrochemical reactions initiated by fissile material, fission products, and impurities in the salt. Lower-fidelity models rely on empirical correlations for mass transfer, simplified lumped temperature profiles, and similar assumptions. They do not capture detailed spatial variations in complex geometries, creating the need for high-fidelity modeling to bridge this gap.As we approach the demonstration and possible deployment of MSRs in this decade, the development of a high-fidelity, high-performance simulator becomes imperative. To simulate the complex electrochemical environment and corrosion within molten salt systems, we have developed the Molten Salt Chemistry And TranspOrt (MOSCATO) code. This endeavor is comprised of three essential components. First, mass transfer equations are coupled with the Navier-Stokes equations in order to account for the transport of species in the salt. Second, the diffusion of alloy constituents, such as Cr, Fe, Ni, etc. is simulated within the structural metals. Third, the alloy and salt domains are coupled to account for the heterogeneous chemical and electrochemical reactions that occur at the salt-alloy interface.MOSCATO manages all three components within the framework of the highly scalable, open-source spectral element method computational fluid dynamics code Nek5000/NekRS. This integration enables MOSCATO to harness the immense computational power of modern high-performance computing resources, ensuring both high fidelity and computational speed.In addition to code development, we have initiated a comprehensive verification and validation campaign, utilizing data from diverse sources. First, MOSCATO's electrochemical solver was verified with reference numerical data. Then validation occurred against experiments: one of a thermal galvanic cell and the other for corrosion in flowing molten salt of FLiNaK (LiF-NaF-KF). This campaign verified and validated MOSCATO as a reliable tool for simulating electrochemical environments and corrosion in molten salt systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Ultraviolet and X-ray properties of Coma’s ultra-diffuse galaxies

ABSTRACT Many ultra-diffuse galaxies (UDGs) have been discovered in the Coma cluster, and there is evidence that some, notably Dragonfly 44, have Milky Way-like dynamical masses despite dwarf-like stellar masses. We used X-ray, ultraviolet (UV), and optical data to investigate the star formation and nuclear activity in the Coma UDGs, and we obtained deep UV and X-ray data (Swift and XMM–Newton) for Dragonfly 44 to search for low-level star formation, hot circumgalactic gas, and the integrated emission from X-ray binaries. Among the Coma UDGs, we find UV luminosities consistent with quiescence but NUV − r colours indicating star formation in the past Gyr. This indicates that the UDGs were recently quenched. The r-band luminosity declines with projected distance from the Coma core. The Dragonfly 44 UV luminosity is also consistent with quiescence, with SFR$\lt 6\times 10^{-4} \, \mathrm{M}_{\odot }$ yr−1, and no X-rays are detected down to a sensitivity of 1038 erg s−1. This rules out a hot corona with a $M \gt 10^8 \, \mathrm{M}_{\odot }$ within the virial radius, which would normally be expected for a dynamically massive galaxy. The absence of bright, low-mass X-ray binaries is consistent with the expectation from the Galaxy total stellar mass, but it is unlikely if most low-mass X-ray binaries form in globular clusters, as Dragonfly 44 has a very large population. Based on the UV and X-ray analysis, the Coma UDGs are consistent with quenched dwarf galaxies, although we cannot rule out a dynamically massive population.

Lee, Chris H.↗
DOE OSTI2022

Do blue galaxy-clusters have hot intracluster gas?

Abstract We present herein a systematic X-ray analysis of blue galaxy clusters at z = 0.84 discovered by the Subaru telescope. The sample consisted of 43 clusters identified by combining red-sequence and blue-cloud surveys, covering a wide range of emitter fractions (i.e., 0.3–0.8). The spatial extent of the over-density region of emitter galaxies was approximately 1 Mpc in radius. The average cluster mass was estimated as 0.6(<1.5) × 1014 M⊙ from the stacked weak-lensing measurement. We analyzed the XMM-Newton archival data, and measured the X-ray luminosity of the hot intracluster medium. As a result, diffuse X-ray emission was marginally detected in 14 clusters, yielding an average luminosity of 5 × 1042 erg s−1. To the contrary, it was not significant in 29 clusters. The blue clusters were significantly fainter than the red-dominated clusters, and the X-ray luminosity did not show any meaningful correlation either with emitter fraction or richness. The X-ray surface brightness was low, but the amount of gas mass was estimated to be comparable to that observed in the 1013–1014 M⊙ cluster. Based on the results, we suggest that the blue clusters are at the early formation stage, and the gas is yet to be compressed and heated up to produce appreciable X-rays. Follow-up spectroscopic measurements are essential to clarify the dynamical status and co-evolution of galaxies and hot gas in the blue clusters.

Misato, Rana↗
DOE OSTI2026

Mass dependence of overshooting beneath convective envelopes

State of the art stellar evolution codes [Paxton et al., 2010, Demarque et al., 2004, Weiss and Schlattl, 2008, Siess et al., 2013, Christensen-Dalsgaard, 2008] evoke a diffusive process to model convective overshooting. The diffusion coefficient [Freytag et al., 1996, Pratt et al., 2017] used in the model can be set to change with the classification of the convective zone as non-burning, H-burning, He-burning, or metal-burning. It can also be set to change at defined evolutionary points, such as the bottom of the asymptotic giant branch, or during the third dredge up [Herwig, 2000, Lugaro et al., 2003]. Aside from these abrupt changes, the diffusion coefficient is typically locked to a percentage of the pressure scale height measured at the convective boundary. However, there is no theoretical reason for convective overshooting, or indeed other convective properties, to change in the same way that the pressure scale height changes as a star evolves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Microstructural Evolution and ORR Activity of Nanocolumnar Platinum Thin Films with Different Mass Loadings Grown by High Pressure Sputtering

Nanocolumnar platinum thin films (Pt-TFs) with different Pt mass loadings were grown by high pressure sputtering (HIPS) and investigated as oxygen reduction reaction (ORR) electrocatalysts for polymer electrolyte membrane fuel cell applications. Mass loading was controlled by changing the sputter deposition time. A cauliflower-like columnar microstructure was achieved by depositing the Pt-TFs onto a microporous layer (MPL)-like surface composed of carbon particles in order to mimic catalyst-coated gas diffusion electrodes. Microstructural evolution of HIPS Pt-TFs and their ORR activity were investigated. Electrochemical characterization of the nanocolumnar Pt-TFs was performed by cyclic voltammetry and rotating disk electrode measurements on Pt-TF/MPL-like-layer/glassy-carbon samples in an aqueous perchloric acid electrolyte. The electrochemically active surface area increased from 18 to 39 m 2 g –1 as the Pt mass loading was decreased. Specific activity of the films was similar (~600 μA cm –2 ) for all Pt mass loadings, due to the similar nanoparticle sizes of ~5 nm as observed by transmission electron microscopy and X-ray diffraction. Furthermore, mass activity of the films increased from 0.11 to 0.26 A mg –1 as the Pt mass loading was decreased, which is an indication of the effective Pt utilization and better access through the catalyst layer at lower Pt mass loadings.

08 HYDROGEN↗
DOE OSTI2021

On the Representation of Hyporheic Exchange in Models for Reactive Transport in Stream and River Corridors

Efforts to include more detailed representations of biogeochemical processes in basin-scale water quality simulation tools face the challenge of how to tractably represent mass exchange between the flowing channels of streams and rivers and biogeochemical hotspots in the hyporheic zones. Multiscale models that use relatively coarse representations of the channel network with subgrid models for mass exchange and reactions in the hyporheic zone have started to emerge to address that challenge. Two such multiscale models are considered here, one based on a stochastic Lagrangian travel time representation of advective pumping and one on multirate diffusive exchange. The two models are formally equivalent to well-established integrodifferential representations for transport of non-reacting tracers in steady stream flow, which have been very successful in reproducing stream tracer tests. Despite that equivalence, the two models are based on very different model structures and produce significantly different results in reactive transport. In a simple denitrification example, denitrification is two to three times greater for the advection-based model because the multirate diffusive model has direct connections between the stream channel and transient storage zones and an assumption of mixing in the transient storage zones that prevent oxygen levels from dropping to the point where denitrification can progress uninhibited. By contrast, the advection-based model produces distinct redox zonation, allowing for denitrification to proceed uninhibited on part of the hyporheic flowpaths. These results demonstrate that conservative tracer tests alone are inadequate for constraining representation of mass transfer in models for reactive transport in streams and rivers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Studies of charm quark diffusion inside jets using PbPb and pp collisions at $\sqrt{s_\mathrm{NN}} =$ 5.02 TeV

The first study of charm quark diffusion with respect to the jet axis in heavy ion collisions is presented. The measurement is performed using jets with $p^{jet}_T > 60 GeV / c$ and $D^0$ mesons with $p^D_T > 4 GeV / c$ in lead-lead (Pb-Pb) and proton-proton ($pp$) collisions at a nucleon-nucleon center-of-mass energy of $\sqrt{s_{NN}} = 5.02 TeV$, recorded by the CMS detector at the LHC. The radial distribution of $D^0$ mesons with respect to the jet axis is sensitive to the production mechanisms of the meson, as well as to the energy loss and diffusion processes undergone by its parent parton inside the strongly interacting medium produced in Pb-Pb collisions. When compared to Monte Carlo event generators, the radial distribution in $pp$ collisions is found to be well described by pythia, while the slope of the distribution predicted by sherpa is steeper than that of the data. In Pb-Pb collisions, compared to the $pp$ results, the $D^0$ meson distribution for $4 < p^D_T < 20 GeV / c$ hints at a larger distance on average with respect to the jet axis, reflecting a diffusion of charm quarks in the medium created in heavy ion collisions. At higher $p^D_T$, the Pb-Pb and $pp$ radial distributions are found to be similar.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Cartesian-diffusion Langevin method for hybrid kinetic-fluid Coulomb scattering in particle-in-cell plasma simulations

A novel, drag-diffusion Langevin method of hybrid, kinetic-fluid Coulomb scattering in plasmas is presented. Unlike previous methods, the frictional drag is always applied in the simulation frame of reference. The velocity-space diffusion is performed in the stationary-fluid frame of reference when anisotropic, and in the laboratory frame when isotropic. While the general method is mass-ratio independent, we focus on interactions of kinetic-ions and fluid-electrons to show first-order modifications to the electron velocity distribution function that are an important correction for the accurate calculation of electric resistivity. Inclusion of sub-cycling and a limit to the maximum collision frequency is shown to allow for arbitrarily large timesteps without numerical failure. Here the Langevin method is compared with a grid-based binary method and found to require a much less restrictive timestep in cases of ion–electron slowing and temperature equilibration; this finding differs from previous work and is dependent on the mass ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Correlating the influence of porosity, tortuosity, and mass loading on the energy density of LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathodes under extreme fast charging (XFC) conditions

Extreme fast charging capabilities along with high energy density of Li-ion batteries are the key factors to increase the adoption of electric vehicles while eliminating the problem of range anxiety. The U.S Department of Energy has a goal of <12 min charging time with energy density of > 200 Wh kg -1 . A combined improvement in the electrode architecture, electrolyte properties, and separator membrane is necessary to achieve this goal. Cells with thin electrodes are capable of extreme fast charging at the expense of low energy density and high cost. Electrode engineering can maximize energy density. In this work, the influence of porosity, mass loading and charging protocols on capacity and energy density and electrode kinetics are investigated under extreme fast charging conditions. Increasing the mass loading from 11.5 mg cm -2 to 25 mg cm -2 compromises the rate performance due to the mass transport limitation and underutilization of thick electrodes. Furthermore, reducing the electrode porosity from 50% to 35% improves the rate performance ascribed to shorter Li ion diffusion length. Symmetric cells are cycled to verify the performance of the half cells, suggesting that Li metal plating is the rate limiting step under high current density.

25 ENERGY STORAGE↗
DOE OSTI2022

On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate

Catalyst confinement within microporous media provides the opportunity to site isolate reactive intermediates, enforce intermolecular functionalization chemistry by co-localizing reactive intermediates and substrates in molecular-scale interstices, and harness non-covalent host–guest interactions to achieve selectivities that are complementary to those accessible in solution. As part of an ongoing program to develop synthetically useful nitrogen-atom transfer (NAT) catalysts, we have demonstrated intermolecular benzylic amination of toluene at a Ru 2 nitride intermediate confined within the interstices of a Ru2-based metal–organic framework (MOF), Ru 3 (btc) 2 X 3 (btc = 1,3,5-benzenetricarboxylate, i.e., Ru-HKUST-1 for X = Cl). Nitride confinement within the extended MOF lattice enabled intermolecular C–H functionalization of benzylic C–H bonds in preference to nitride dimerization, which was encountered with soluble molecular analogues. Detailed study of the kinetic isotope effects (KIEs, i.e., k H /k D ) of C–H amination, assayed both as intramolecular effects using partially labeled toluene and as intermolecular effects using a mixture of per-labeled and unlabeled toluene, provided evidence for restricted substrate mobility on the time scale of interstitial NAT. Analysis of these KIEs as a function of material mesoporosity provided approximate experimental values for functionalization in the absence of mass transport barriers. Here, we disclose a combined experimental and computational investigation of the mechanism of NAT from a Ru 2 nitride to the C–H bond of toluene. Computed kinetic isotope effects for a H-atom abstraction (HAA)/radical rebound (RR) mechanism are in good agreement with experimental data obtained for C–H amination at the rapid diffusion limit. These results provide the first detailed analysis of the mechanism of intermolecular NAT to a C–H bond, bolster the use of KIEs as a probe of confinement effects on NAT within MOF lattices, and provide mechanistic insights unavailable by experiment because rate-determining mass transport obscured the underlying chemical kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stellar Mass Black Hole Formation and Multimessenger Signals from Three-dimensional Rotating Core-collapse Supernova Simulations

We present self-consistent 3D core-collapse supernova simulations of a 40 ${M}_{\odot }$ progenitor model using the isotropic diffusion source approximation for neutrino transport and an effective general relativistic potential up to `0.9 s postbounce. We consider three different rotational speeds with initial angular velocities of ${{\rm{\Omega }}}_{0}=0$, 0.5, and 1 rad s -1 and investigate the impact of rotation on shock dynamics, black hole (BH) formation, and gravitational wave (GW) signals. The rapidly rotating model undergoes an early explosion at ~250 ms postbounce and shows signs of the low $T/| W| $ instability. We do not find BH formation in this model within ~460 ms postbounce. In contrast, we find BH formation at 776 ms postbounce and 936 ms postbounce for the nonrotating and slowly rotating models, respectively. The slowly rotating model explodes at ~650 ms postbounce, and the subsequent fallback accretion onto the proto–neutron star (PNS) results in BH formation. In addition, the standing accretion shock instability induces rotation of the PNS in the model that started with a nonrotating progenitor. Assuming conservation of specific angular momentum during BH formation, this corresponds to a BH spin parameter of a = J/M = 0.046. However, if no explosion sets in, all the angular momentum will eventually be accreted by the BH, resulting in a nonspinning BH. The successful explosion of the slowly rotating model drastically slows down the accretion onto the PNS, allowing continued cooling and contraction that results in an extremely high GW frequency (f ~ 3000 Hz) at BH formation, while the nonrotating model generates GW signals similar to our corresponding 2D simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

The charging of lithium ion batteries in a fast and safe manner is critical for promoting the mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks during the fast charging process. The mechanism of Li diffusion in highly polarized graphite anode at high current rates remains, however, not well understood. In this work, Density Functional Theory (DFT) calculations are used to gain insights into the Li diffusion process in graphite when it is far from equilibrium under fast charging conditions. The effect of uncompensated charges on Li mobility is determined in the highly polarized regions of the anode close to the interfaces. The extra charge was found to increase the interlayer spacing in the diffusion layer and adjacent channels, increasing the diffusivity and promoting the formation of Li clusters. A concerted diffusion mechanism at the edge of high-concentration Li domains is proposed to enhance the diffusion of Li.

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

Structure–Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts

Silica-supported ZnO efficiently catalyzes the nonoxidative dehydrogenation of ethanol to acetaldehyde, which is relevant for production of 1,3-butadiene from bioethanol. Characterization with in situ spectroscopies under dehydrated conditions (high sensitivity-low energy ion scattering (HS-LEIS), diffuse reflectance (DR) UV–vis, X-ray absorption spectroscopy (XAS), diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS), inelastic neutron scattering (INS), and UV Raman), and ammonia adsorption probed by temperature-programmed desorption followed by DRIFTS and mass spectrometry (DRIFTS-MS NH 3 -TPD), and DFT calculations revealed that the supported ZnO x phase was present as isolated surface ZnO x sites on SiO 2 , with the vast majority coordinated by two siloxane bonds and one silicon atom with two nonbridging oxygens ((≡SiO) 2 Zn 2+ O 2 Si=), anchored at 4-, 5-, and 6-membered siloxane rings. A minor fraction of surface ZnO x sites possessed Lewis acidity, and even fewer sites possessed a Bro̷nsted acidic Zn(OH) + Si moiety. Ethanol temperature-programmed surface reaction-mass spectrometry (TPSR-MS) with various oxidative or ethanol reaction pretreatments indicated that only sites with Lewis and Bro̷nsted acidic character (Zn(OH) + Si) were active for ethanol dehydrogenation, while the majority surface (≡SiO) 2 Zn 2+ O 2 Si= sites were inactive. Greater heterogeneity among all surface ZnO x sites, as assessed by in situ DR UV–vis spectroscopy, was associated with a greater number of ZnO x sites that were active for ethanol dehydrogenation as well as lower enthalpic barriers for acetaldehyde production among the most active surface ZnO x sites. Turnover frequencies and the apparent activation energy for ethanol dehydrogenation were determined from steady-state kinetics. Together, these findings suggested that anchoring inactive surface (≡SiO) 2 Zn 2+ O 2 Si= sites on the silica support caused a greater number of active surface ZnO x sites to adopt a more strained configuration, promoting ethanol dehydrogenation catalysis. Pretreatments and catalysts that promoted desorption of ethanol during TPSR, taken as a marker of surface dehydroxylation, were associated with an increased number of the most active surface (Zn(OH) + Si) sites. Such findings suggested that inactive surface ZnO x sites were activated for ethanol dehydrogenation by dehydroxylation of the support and/or decreased coordination to hemilabile siloxane ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling the Size Distribution and Chemical Composition of Secondary Organic Aerosols during the Reactive Uptake of Isoprene-Derived Epoxydiols under Low-Humidity Condition

Reactive uptake of isoprene epoxydiols (IEPOX), which are isoprene oxidation products, onto acidic sulfate aerosols is recognized to be an important mechanism for the formation of isoprene-derived secondary organic aerosol (SOA). While a mechanistic understanding of IEPOX-SOA formation exists, several processes affecting their formation remain uncertain. Evaluating mechanistic IEPOX-SOA models with controlled laboratory experiments under longer atmospherically relevant timescales is critical. Here, we implement our latest understanding of IEPOX-SOA formation within a box model to simulate the measured reactive uptake of IEPOX on polydisperse ammonium bisulfate seed aerosols within an environmental Teflon chamber. The model is evaluated with single-particle measurements of size distribution, volume, density, and composition of aerosols due to IEPOX-SOA formation at timescales of hours. Additionally, we find that the model can simulate the growth of particles due to IEPOX multiphase chemistry, as reflected in increases of the mean particle size and volume concentrations, and a shift of number size distribution to larger sizes. The model also predicts the observed evolution of particle number mean diameter and total volume concentrations at the end of the experiment. We show that in addition to self-limiting effects of IEPOX-SOA coatings, accounting for the molar balance between inorganic and organic sulfate and mass accommodation coefficient of IEPOX are important parameters governing modeling of IEPOX-SOA formation. Thus, models which do not account for the molar sulfate balance and/or diffusion limitations within IEPOX-SOA coatings are likely to predict too high IEPOX-SOA formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids

The ability to predict transport properties of liquids quickly and accurately will greatly improve our understanding of fluid properties both in bulk and complex mixtures, as well as in confined environments. Such information could then be used in the design of materials and processes for applications ranging from energy production and storage to manufacturing processes. As a first step, we consider the use of machine learning (ML) methods to predict the diffusion properties of pure liquids. Recent results have shown that Artificial Neural Networks (ANNs) can effectively predict the diffusion of pure compounds based on the use of experimental properties as the model inputs. In the current study, a similar ANN approach is applied to modeling diffusion of pure liquids using fluid properties obtained exclusively from molecular simulations. A diverse set of 102 pure liquids is considered, ranging from small polar molecules (e.g., water) to large nonpolar molecules (e.g., octane). Self-diffusion coefficients were obtained from classical molecular dynamics (MD) simulations. Since nearly all the molecules are organic compounds, a general set of force field parameters for organic molecules was used. The MD methods are validated by comparing physical and thermodynamic properties with experiment. Computational input features for the ANN include physical properties obtained from the MD simulations as well as molecular properties from quantum calculations of individual molecules. Furthermore, fluid properties describing the local liquid structure were obtained from center of mass radial distribution functions (COM-RDFs). Feature sensitivity analysis revealed that isothermal compressibility, heat of vaporization, and the thermal expansion coefficient were the most impactful properties used as input for the ANN model to predict the MD simulated self-diffusion coefficients. The MD-based ANN successfully predicts the MD self-diffusion coefficients with only a subset (2 to 3) of the available computationally determined input features required. A separate ANN model was developed using literature experimental self-diffusion coefficients as model targets. Although this second ML model was not as successful due to a limited number of data points, a good correlation is still observed between experimental and ML predicted self-diffusion coefficients.

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

Systematically Measuring Ultra-diffuse Galaxies (SMUDGes). V. The Complete SMUDGes Catalog and the Nature of Ultradiffuse Galaxies

We present the completed catalog of ultradiffuse galaxy (UDG) candidates (7070 objects) from our search of the DR9 Legacy Survey images, including distance and total mass estimates for 1529 and 1436 galaxies, respectively, that we provide and describe in detail. From the sample with estimated distances, we obtain a sample of 585 UDGs (μ 0, g ≥ 24 mag arcsec –2 and r e ≥ 1.5 kpc) over 20,000 square degrees of sky in various environments. We conclude that UDGs in our sample are limited to 10 10 ≲ M h /M ⊙ ≲ 10 11.5 and are on average a factor of 1.5–7 deficient in stars relative to the general population of galaxies of the same total mass. That factor increases with increasing galaxy size and mass up to a factor of ~10 when the total mass of the UDG increases beyond M h = 10 11 M ⊙ . We do not find evidence that this factor has a dependence on the UDGs large-scale environment.

79 ASTRONOMY AND ASTROPHYSICS↗