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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

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

Kinetically Controlled Self-Assembly of Binary Polymer-Grafted Nanocrystals into Ordered Superstructures via Solvent Vapor Annealing

Polymer-inorganic nanocomposites based on polymer-grafted nanocrystals (PGNCs) are enabling technologically relevant applications owing to their unique physical, chemical, and mechanical properties. While diverse PGNC superstructures have been realized through evaporation-driven self-assembly, this approach presents multifaceted challenges in experimentally probing and controlling assembly kinetics. Here, we report a kinetically controlled assembly of binary superstructures from a homogeneous disordered PGNC mixture utilizing solvent vapor annealing (SVA). Using a NaZn 13 -type superstructure as a model system, we demonstrate that varying the solvent vapor pressure during SVA allows for exquisite control of the rate and extent of PGNC assembly, providing access to nearly complete kinetic pathways of binary PGNC crystallization. Characterization of kinetically arrested intermediates reveals that assembly follows a multistep crystallization pathway involving spinodal-like preordering of PGNCs prior to NaZn 13 nucleation. Our work opens up new avenues for the synthesis of multicomponent PGNC superstructures exhibiting multifunctionalities and emergent properties through a thorough understanding of kinetic pathways.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Understanding and Manipulating Helical Nanofilaments in Binary Systems with Achiral Dopants

Here, in this paper, we report the relationship between helical pitch of the helical nanofilament (HNF) phase formed by bent-core molecule NOBOW and the concentration of achiral dopants 5CB and octane, using linearly polarized resonant soft X-ray scattering (RSoXS). Utilizing theory-based simulation, which fits well with the experiments, the molecular helices in the filament were probed and the superstructure of helical 5CB directed by groove of HNFs was observed. Quantitative pitch determination with RSoXS reveals that helical pitch variation is related to 5CB concentration with no temperature dependence. Doping rodlike immiscible 5CB led to a pitch shortening of up to 30%, which was attributed to a change in interfacial tension. By shedding light not only on phase behavior of binary systems but also enabling control over pitch length, our work may benefit various applications of HNF-containing binary systems, including optical rotation devices, circularly polarized light emitters, and chirality transfer agents.

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

Spontaneous Lithiation of Binary Oxides during Epitaxial Growth on LiCoO 2

Epitaxial growth is a powerful tool for synthesizing heterostructures and integrating multiple functionalities. Interfacial mixing can readily occur at temperatures required for complete film crystallization and can significantly modify the properties of layered structures, particularly for those containing energy storage materials with smaller cations. Here we show a two-step sequence involving the growth of an epitaxial LiCoO 2 cathode layer followed by the deposition of a binary transition metal oxide (WO 3 , TiO 2 , and others) in which controlled lithiation of the binary oxide occurs. Orientation-controlled epitaxial synthesis of the model solid-state-electrolyte Li 2 WO 4 and model anode material Li 4 Ti 5 O 12 occurs as WO 3 and TiO 2 nucleate their respective host lattices and attract Li ions from the underlying cathode. The cathode layer readily provides a tunable amount of Li ions for the controlled lithiation of the subsequent layer. We demonstrate that this approach can be used for energy materials discovery and exploring different combinations of epitaxial interfaces that can serve as well-defined model systems for mechanistic studies of energy storage and conversion processes.

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

Two-Dimensional Binary Superlattice of BNNT-Surfactant Vesicle Complex Induced by Electrostatic Interaction

For a wide range of practical applications of boron nitride nanotubes (BNNTs), it is essential to achieve their highly ordered self-assembled structures. This study reports on a two-dimensional (2D) binary superlattice of individually exfoliated BNNTs with a negative surface charge (p-BNNT25) and cationic surfactant vesicles (CTAT/SDBS vesicles, prepared by mixing cetyltrimethylammonium tosylate (CTAT) and sodium dodecylbenzenesulfonate (SDBS)) complexes through electrostatic interactions. Depending on the surface charge density of the CTAT/SDBS vesicles and the mass ratio between the CTAT/SDBS vesicle and p-BNNT25, the CTAT/SDBS-BNNT complexes formed highly ordered superstructures. These structures include an intercalated lamellar phase with a centered rectangular structure (ICLP), in which a 2D array of p-BNNT25 is inserted into the multilamellar structure, and an AB 3 structure, in which the BNNTs are surrounded by surfactant micelles in a triangular arrangement. To the best of our knowledge, this is the first demonstration of the fabrication of highly ordered superstructures of individually exfoliated and negatively charged BNNTs with positively charged surfactant vesicles through electrostatic interactions. This approach for the 2D binary superlattices of CTAT/SDBS-BNNT complexes induced by electrostatic interactions is expected to be beneficial for a wide range of one-dimensional (1D) nanoparticle applications.

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

Nonadditive Interactions Unlock Small-Particle Mobility in Binary Colloidal Monolayers

We examine the organization and dynamics of binary colloidal monolayers composed of micron-scale silica particles interspersed with smaller-diameter silica particles that serve as minority component impurities. These binary monolayers are prepared at the surface of ionic liquid droplets over a range of size ratios (σ = 0.16–0.66) and are studied with low-dose minimally perturbative scanning electron microscopy (SEM). The high resolution of SEM imaging provides direct tracking of all particle coordinates over time, enabling a complete description of the microscopic state. In these bidisperse size mixtures, particle interactions are nonadditive because interfacial pinning to the droplet surface causes the equators of differently sized particles to lie in separate planes. By varying the size ratio, we control the extent of nonadditivity in order to achieve phase behavior inaccessible to additive 2D systems. Across the range of size ratios, we tune the system from a mobile small-particle phase (σ < 0.24) to an interstitial solid (0.24 < σ < 0.33) and furthermore to a disordered glass (σ > 0.33). These distinct phase regimes are classified through measurements of hexagonal ordering of the large-particle host lattice and the lattice’s capacity for small-particle transport. Altogether, we explain these structural and dynamic trends by considering the combined influence of interparticle interactions and the colloidal packing geometry. Our measurements are reproduced in molecular dynamics simulations of 2D nonadditive disks, suggesting an efficient method for describing confined systems with reduced dimensionality representations.

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

Predicted Ferromagnetism in Discovered Co–Bi Binary Phases

Binary solid-state materials offer unique insight into how the interplay of factors such as stoichiometry and bonding interactions affects magnetism and electronic properties. In this work, we considered systems where a transition metal provides the spin moment and a heavy main group element bolsters strong spin–orbit coupling. Within this context, cobalt, a known component of permanent magnets, and bismuth, functionally the heaviest element stable to radioactive decay, form a compelling combination. The Co–Bi system has been previously shown to exhibit superconductivity in a phase recovered from high pressure. We expected the Co−Bi system could also be ferromagnetic, resulting in two sets of compounds within one chemical system, one superconducting and one ferromagnetic. Subsequently, we investigated the Co–Bi system through both experimental and theoretical approaches to discover new candidates for permanent magnets. Ab initio random structure searching calculations identified five new compounds with diverse structural motifs that may form at higher pressures than previously reported. Experimental high-pressure synthesis yielded four compounds: α-CoBi, α-CoBi 2 , β-CoBi, and β-CoBi 2 . Three of these phases, α-CoBi 2 , β-CoBi, and β-CoBi 2 , were consistent with the calculated structures, corresponding to a 60% success rate for our structure search and underscoring the strength of combining computation with experiment. Theory predicts β-CoBi and β-CoBi2 are ferromagnetic, with β-CoBi possessing larger magnetocrystalline anisotropy energy than familiar permanent magnets such as CoPt and Nd–Fe–B. These results suggest the Co–Bi system could be a platform for understanding the factors that underpin magnetism and, to an extent, superconductivity in a chemically simple binary system.

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

Neutron star mass estimates from gamma-ray eclipses in spider millisecond pulsar binaries

Reliable neutron star mass measurements are key to determining the equation of state of cold nuclear matter, but such measurements are rare. Black widows and redbacks are compact binaries consisting of millisecond pulsars and semi-degenerate companion stars. Spectroscopy of the optically bright companions can determine their radial velocities, providing inclination-dependent pulsar mass estimates. Although inclinations can be inferred from subtle features in optical light curves, such estimates may be systematically biased due to incomplete heating models and poorly understood variability. Using data from the Fermi Large Area Telescope, we have searched for gamma-ray eclipses from 49 spider systems, discovering significant eclipses in 7 systems, including the prototypical black widow PSR B1957+20. Gamma-ray eclipses require direct occultation of the pulsar by the companion, and so the detection, or significant exclusion, of a gamma-ray eclipse strictly limits the binary inclination angle, providing new robust, model-independent pulsar mass constraints. For PSR B1957+20, the eclipse implies a much lighter pulsar (1.81 ± 0.07 solar masses) than inferred from optical light curve modelling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Crystallization of binary nanocrystal superlattices and the relevance of short-range attraction

The synthesis of binary nanocrystal superlattices (BNSLs) enables the targeted integration of orthogonal physical properties, such as photoluminescence and magnetism, into a single superstructure, unlocking a vast design space for multifunctional materials. However, the formation mechanism of BNSLs remains poorly understood, restricting the prediction of the structure and properties of superlattices. Here we use a combination of in situ scattering and molecular simulation to elucidate the self-assembly of two common BNSLs (AlB 2 and NaZn 13 ) through emulsion templating. Our self-assembly experiments reveal that no intermediate structures precede the formation of the final binary phases, indicating that their formation proceeds through classical nucleation. Using simulations, we find that, despite the formation of AlB 2 and NaZn 13 typically being attributed to entropy, their self-assembly is most consistent with the nanocrystals possessing short-range interparticle attraction, which we find can accelerate nucleation kinetics in BNSLs. Here, we also find homogeneous, classical nucleation in simulations, corroborating our experiments. These results establish a robust correspondence between experiment and theory, paving the way towards prediction of BNSLs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solubilization of PET in binary mixtures of HFIP and DCM

The dissolution of polyethylene terephthalate (PET) is a critical step for a solvent-based process, yet it typically requires highly corrosive or toxic solvents. Here, we investigate the solubilization and conformational behavior of PET in binary mixtures of hexafluoro-2-propanol (HFIP) and dichloromethane (DCM) as a strategy to reduce HFIP usage while maintaining effective dissolution. Small-angle neutron scattering (SANS) measurements reveal that PET remains molecularly dissolved in HFIP/DCM mixtures up to 50 vol% DCM. Analysis of PET chain conformations shows a transition from Gaussian behavior at low HFIP fractions to more swollen chains at intermediate compositions, accompanied by a counter-intuitive minimum in the radius of gyration at 50% HFIP. Complementary SANS measurements of the binary solvents demonstrate that compositional heterogeneity is maximized at this same solvent composition, suggesting a direct coupling between solvent microstructure and polymer dimensions. Molecular dynamics simulations corroborate the experimental findings, revealing solvent domain formation, preferential solvation of PET by HFIP, and a “caging” effect arising from solvent heterogeneity that leads to polymer coil compaction. Together, these results provide molecular-level insight into polymer behavior in mixed solvent systems and establish HFIP/DCM mixtures as a promising, more sustainable solvent platform for the PET post-process.

Arifuzzaman, Arif [ORNL]↗
DOE OSTI2022

Electrical and structural properties of binary Ga–Sb phase change memory alloys

Material properties of Ga–Sb binary alloy thin films deposited under ultra-high vacuum conditions were studied for analog phase change memory (PCM) applications. Crystallization of this alloy was shown to occur in the temperature range of 180–264 °C, with activation energy >2.5 eV depending on the composition. X-ray diffraction (XRD) studies showed phase separation upon crystallization into two phases, Ga-doped A7 antimony and cubic zinc-blende GaSb. Synchrotron in situ XRD analysis revealed that crystallization into the A7 phase is accompanied by Ga out-diffusion from the grains. X-ray absorption fine structure studies of the local structure of these alloys demonstrated a bond length decrease with a stable coordination number of 4 upon amorphous-to-crystalline phase transformation. Mushroom cell structures built with Ga–Sb alloys on ø110 nm TiN heater show a phase change material resistance switching behavior with resistance ratio >100 under electrical pulse measurements. TEM and Energy Dispersive Spectroscopy (EDS) studies of the Ga–Sb cells after ∼100 switching cycles revealed that partial SET or intermediate resistance states are attained by the variation of the grain size of the material as well as the Ga content in the A7 phase. A mechanism for a reversible composition control is proposed for analog cell performance. These results indicate that Te-free Ga–Sb binary alloys are potential candidates for analog PCM applications.

Ume, Rubab (ORCID:0000000324766900)↗
DOE OSTI2023

Optimized collision-specific parameters for binary mixtures of nitrogen, oxygen, argon, and helium

Recently proposed collision-specific parameters for direct simulation Monte Carlo simulations are tested for binary mixtures of nitrogen, oxygen, and argon. Near ambient conditions, the traditional collision-averaged parameters are highly accurate, whereas the collision-specific parameters are not. The simulated transport using the collision-averaged parameters for mixtures with helium, however, is found to be inaccurate. Therefore, we propose a novel method to determine molecular parameters by combining the Chapman–Enskog theory with empirical mixing rules and experimental data. The optimized parameters are highly accurate for the binary mixtures of nitrogen, oxygen, and argon and greatly improve the simulated transport for the helium mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Verification of a Monte Carlo binary collision model for simulating elastic and inelastic collisions in particle-in-cell simulations

We present the development and verification of a Monte Carlo binary collision model for simulating elastic and inelastic collisions in particle-in-cell simulations. We apply the corrected binary collision model originally developed for charged-particles collisions to all considered scattering channels, including Coulomb collisions, elastic neutral–neutral and charged–neutral collisions, ionization, excitation, and fusion. The model's implementation is described and verified through a series of simulations, including charged- and neutral-particle thermal equilibration, slowing of electrons in warm solid-density aluminum, collisional damping of a Langmuir wave, helium gas breakdown in an applied electric field, and thermonuclear and beam–target fusion. Then, we demonstrate the model within simulations of hydrogen plasma formation in the Princeton Field-Reversed Configuration as well as of the burning of aneutronic fusion fuel p-11B. The latter includes measurement of the fusion power density in a low-density plasma and fusion production due to the stopping of a proton ignitor beam in a compressed boron target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Dynamical friction in dark matter superfluids: The evolution of black hole binaries

Abstract The theory of superfluid dark matter is characterized by self-interacting sub-eV particles that thermalize and condense to form a superfluid core in galaxies. Massive black holes at the center of galaxies, however, modify the dark matter distribution and result in a density enhancement in their vicinity known as dark matter spikes. The presence of these spikes affects the evolution of binary systems by modifying their gravitational wave emission and inducing dynamical friction effects on the orbiting bodies. In this work, we assess the role of dynamical friction for bodies moving through a superfluid core enhanced by a central massive black hole. As a first step, we compute the dynamical friction force experienced by bodies moving in a circular orbit. Then, we estimate the gravitational wave dephasing of the binary, showing that the effect of the superfluid drag force is beyond the reach of space-based experiments like LISA, contrarily to collisionless dark matter, therefore providing an opportunity to distinguish these dark matter models.

Astronomy & Astrophysics↗
DOE OSTI2022

The most probable host of CHIME FRB 190425A, associated with binary neutron star merger GW190425, and a late-time transient search

The identification and localization of fast radio bursts (FRBs) to their host galaxies have revealed important details about the progenitors of these mysterious, millisecond-long bursts of coherent radio emission. In this work, we study the most probable host galaxy of the apparently non-repeating CHIME/FRB event FRB 20190425A – a particularly high-luminosity, low-dispersion measure event that was demonstrated in a recent paper to be temporally and spatially coincident with the LIGO-Virgo-KAGRA binary neutron star merger GW190425, suggesting an astrophysical association ( p -value 0.0052). In this paper, we remain agnostic to this result, and we confirm UGC10667 as the most probable host galaxy of FRB 20190425A, demonstrating that the host galaxies of low-dispersion measure, one-off CHIME FRBs can be plausibly identified. We then perform multiwavelength observations to characterize the galaxy and search for any afterglow emission associated with the FRB and its putative GW counterpart. We find no radio or optical transient emission in our observations 2.5 yr post-burst. UGC10667 is a spiral galaxy at z ∼ 0.03, dominated by an old stellar population. We find no evidence of a large population of young stars, with nebular emission dominated by star formation at a rate of 1 -2 M $\odot$ yr -1 . While we cannot rule out a young magnetar as the origin of FRB 20190425A, our observations are consistent with an origin in a long delay-time neutron star binary merger.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Error quantification and comparison of binary neutron star gravitational waveforms from numerical relativity codes

Future gravitational wave detections of merging binary neutron star systems have the possibility to tightly constrain the equation of state of dense nuclear matter. In order to extract such constraints, gravitational waveform models need to be calibrated to accurate numerical relativity simulations of the late inspiral and merger. In this work, we take an essential step toward classifying the error and potential systematics in current generation numerical relativity simulations of merging binary neutron stars. To this end, we perform a direct comparison of two codes (fil, spec), which differ in many aspects, including the numerical methods and discretizations used and equations solved. We find that despite these different approaches, the codes are—within current numerical resolution bounds—fully consistent, and broadly comparable in cost for a given accuracy level. Our results indicate that the error in the waveforms is primarily dominated by the hydrodynamic evolution, consistent with earlier findings in the literature. Finally, we also discuss current limitations and cost estimates for numerical relativity simulations to reach the accuracies required in the era of next-generation gravitational detectors.

gravitational waves↗