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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An updated nuclear-physics and multi-messenger astrophysics framework for binary neutron star mergers

The multi-messenger detection of the gravitational-wave signal GW170817, the corresponding kilonova AT2017gfo and the short gamma-ray burst GRB170817A, as well as the observed afterglow has delivered a scientific breakthrough. For an accurate interpretation of all these different messengers, one requires robust theoretical models that describe the emitted gravitational-wave, the electromagnetic emission, and dense matter reliably. In addition, one needs efficient and accurate computational tools to ensure a correct cross-correlation between the models and the observational data. For this purpose, we have developed the Nuclear-physics and Multi-Messenger Astrophysics framework NMMA. The code allows incorporation of nuclear-physics constraints at low densities as well as X-ray and radio observations of isolated neutron stars. In previous works, the NMMA code has allowed us to constrain the equation of state of supranuclear dense matter, to measure the Hubble constant, and to compare dense-matter physics probed in neutron-star mergers and in heavy-ion collisions, and to classify electromagnetic observations and perform model selection. Here, we show an extension of the NMMA code as a first attempt of analyzing the gravitational-wave signal, the kilonova, and the gamma-ray burst afterglow simultaneously. Incorporating all available information, we estimate the radius of a 1.4M ⊙ neutron star to be $R$ $=$ $11.98^{+0.35}_{-0.04}$ km.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Electromagnetic levitation containerless processing of metallic materials in microgravity: rapid solidification

Space levitation processing allows researchers to conduct benchmark tests in an effort to understand the physical phenomena involved in rapid solidification processing, including alloy thermodynamics, nucleation and growth, heat and mass transfer, solid/liquid interface dynamics, macro- and microstructural evolution, and defect formation. Supported by ground-based investigations, a major thrust is to develop and refine robust computational tools based on theoretical and applied approaches. This work is accomplished in conjunction with experiments designed for precise model validation with application to a broad range of industrial processes.

42 ENGINEERING↗
DOE OSTI2025

A deep generative model for deciphering cellular dynamics and in silico drug discovery in complex diseases

Human diseases are characterized by intricate cellular dynamics. Single-cell transcriptomics provides critical insights, yet a persistent gap remains in computational tools for detailed disease progression analysis and targeted in silico drug interventions. Here we introduce UNAGI, a deep generative neural network tailored to analyse time-series single-cell transcriptomic data. This tool captures the complex cellular dynamics underlying disease progression, enhancing drug perturbation modelling and screening. When applied to a dataset from patients with idiopathic pulmonary fibrosis, UNAGI learns disease-informed cell embeddings that sharpen our understanding of disease progression, leading to the identification of potential therapeutic drug candidates. Validation using proteomics reveals the accuracy of UNAGI’s cellular dynamics analysis, and the use of the fibrotic cocktail-treated human precision-cut lung slices confirms UNAGI’s predictions that nifedipine, an antihypertensive drug, may have anti-fibrotic effects on human tissues. UNAGI’s versatility extends to other diseases, including COVID, demonstrating adaptability and confirming its broader applicability in decoding complex cellular dynamics beyond idiopathic pulmonary fibrosis, amplifying its use in the quest for therapeutic solutions across diverse pathological landscapes.

Neural Network↗
DOE OSTI2017

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

Thermostatically controlled loads, e.g., air conditioners and heaters, are by far the most widespread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control – changing from on to off, and vice versa, depending on temperature. We considered aggregation of a large group of similar devices into a statistical ensemble, where the devices operate following the same dynamics, subject to stochastic perturbations and randomized, Poisson on/off switching policy. Using theoretical and computational tools of statistical physics, we analyzed how the ensemble relaxes to a stationary distribution and established a relationship between the relaxation and the statistics of the probability flux associated with devices’ cycling in the mixed (discrete, switch on/off, and continuous temperature) phase space. This allowed us to derive the spectrum of the non-equilibrium (detailed balance broken) statistical system and uncover how switching policy affects oscillatory trends and the speed of the relaxation. Relaxation of the ensemble is of practical interest because it describes how the ensemble recovers from significant perturbations, e.g., forced temporary switching off aimed at utilizing the flexibility of the ensemble to provide “demand response” services to change consumption temporarily to balance a larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.

Science & Technology - Other Topics↗
DOE OSTI2020

Open questions in transplutonium coordination chemistry

Over the past decade, momentous progress has been made in the characterization of late actinide compounds. Here the authors highlight how advances in spectroscopic and computational tools have developed our understanding of fundamental transplutonium bonding interactions, and discuss whether covalency and heterogeneity changes in 5f-orbital bonding could be harnessed in environmentally and industrially relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO 3

Ferroelectric materials such as barium titanate (BaTiO 3 ) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field for BaTiO 3 that can capture both its field- and temperature-induced ferroelectric hysteresis and corresponding changes due to surface chemistry and bulk defects. Using our force field, we were able to reproduce and explain a number of experimental observations: (1) the existence of a critical thickness of 4.8 nm below which ferroelectricity vanishes in BaTiO 3 ; (2) migration and clustering of oxygen vacancies (OVs) in BaTiO 3 and a reduction in the polarization and the Curie temperature due to the OVs; (3) domain wall interaction with the surface chemistry to influence the ferroelectric switching and polarization magnitude. This new computational tool opens up a wide range of possibilities for making predictions for realistic ferroelectric interfaces in energy-conversion, electronic and neuromorphic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative. This work expands upon previous work that identified candidate bioprivileged molecules from the C 6 H x O y (C6) subspace. It refines the framework that was developed previously to better refine the molecules according to their biological origin and applies it to three new subspaces of chemical structure: C 4 H x O y (C4), C 5 H x O y (C5), and C 7 H x O y (C7). For C5 and C7, roughly the top 100 bioprivileged candidates were identified, and the enhanced framework was applied to recast slightly the previous list of the top 100 C6 molecules. In addition, all top candidates were analyzed for their key functional moieties using a random forest model, and this algorithm was applied to compare the functional group space occupied by bioprivileged molecules of various databases of molecules with a focus on evaluating how closely the molecules were aligned with those known to biology. Furthermore, with the present work's focus on automation and data science principles, the framework can be easily expanded to include other chemical formulae to screen for bioprivileged candidates. As a result, this in turn facilitates the retrosynthesis process inherent in the framework to identify those bioprivileged intermediates in other subspaces that lead to target molecules.

42 ENGINEERING↗
DOE OSTI2023

Microkinetic insights into the role of catalyst and water activity on the nucleation, growth, and dissolution during COF-5 synthesis

The chemical pathway for synthesizing covalent organic frameworks (COFs) involves a complex medley of reaction sequences over a rippling energy landscape that cannot be adequately described using existing theories. Even with the development of state-of-the-art experimental and computational tools, identifying primary mechanisms of nucleation and growth of COFs remains elusive. Other than empirically, little is known about how the catalyst composition and water activity affect the kinetics of the reaction pathway. In this work, for the first time, we employ time-resolved in situ Fourier transform infrared spectroscopy (FT-IR) coupled with a six-parameter microkinetic model consisting of ~10 million reactions and over 20 000 species. The integrated approach elucidates previously unrecognized roles of catalyst pK a on COF yield and water on growth rate and size distribution. COF crystalline yield increases with decreasing pK a of the catalysts, whereas the effect of water is to reduce the growth rate of COF and broaden the size distribution. The microkinetic model reproduces the experimental data and quantitatively predicts the role of synthesis conditions such as temperature, catalyst, and precursor concentration on the nucleation and growth rates. Furthermore, the model also validates the second-order reaction mechanism of COF-5 and predicts the activation barriers for classical and non-classical growth of COF-5 crystals. The microkinetic model developed here is generalizable to different COFs and other multicomponent systems.

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

Exploring Cs 2 AgIn x Bi 1− x Cl 6 double perovskites for optoelectronics: insights from theoretical and photophysical approaches

Lead-free halide double perovskites (HDPs) have become attractive materials for optoelectronic applications owing to their nontoxicity, structural stability, and germane photoelectric properties. In this work, we report the synthesis of high-quality In-alloyed Cs 2 AgIn x Bi (1−x) Cl 6 nanocrystals (NCs) using the antisolvent recrystallization method and comprehensively investigate the effects of In alloying on the structural, morphological, optoelectronic, and temperature-dependent photoluminescence (TDPL) properties using the state-of-the-art experimental and computational tools. Both XRD and Raman spectroscopy analyses confirmed the synthesis of highly crystalline Cs 2 AgIn x Bi (1−x) Cl 6 materials, which exhibited cubic morphology, as confirmed by TEM analysis. Room-temperature photoluminescence (PL) measurements revealed a drastic increase in the intensity above 75% In concentration with dual emission, whereas the time-resolved PL (TR-PL) results show an increase in the average lifetime values with an increase in In content, suggesting that the materials have excellent optical properties and hence are suitable candidates for optoelectronics. The TDPL measurements revealed the smallest Huang–Rhys factor (18.6) for the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample, indicating weak exciton–phonon coupling in this composition. When deployed in the fabrication of a photodetector device, the Cs 2 AgIn x Bi (1−x) Cl 6 (x = 0.9) sample exhibited significantly enhanced photoresponsivity and a faster response time, confirming its potential for photodetector applications. Complementary DFT calculations showed that In alloying modifies the band structure of Cs 2 AgIn x Bi (1−x) Cl 6 . Our results provide valuable insights for designing multifunctional Cs 2 AgIn x Bi (1−x) Cl 6 -based materials for next-generation energy and optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2025

Engineering modular enzyme assembly: synthetic interface strategies for natural products biosynthesis applications

Covering: 2020 to 2025Natural products remain indispensable sources of therapeutic and bioactive compounds, yet traditional discovery strategies are constrained by compound rediscovery. Modular biosynthetic enzymes, such as type I polyketide synthases (PKSs) and type A non-ribosomal peptide synthetases (NRPSs), offer promising platforms for combinatorial biosynthesis owing to their programmable architectures. However, practical implementation is frequently limited by inter-modular incompatibility and domain-specific interactions. This review highlights recent advances in modular enzyme assembly enabled by synthetic interfaces-including cognate docking domains, synthetic coiled-coils, SpyTag/SpyCatcher, and split inteins-which function as orthogonal, standardized connectors to facilitate post-translational complex formation. These interfaces support rational investigations into substrate specificity, module compatibility, and pathway derivatization as well as general enzyme clustering applications beyond PKS and NRPS systems. Synthetic interfaces can be integrated with computational tools to support a more systematic and scalable framework for modular enzyme engineering by providing predictive insights into domain compatibility and interface design. These approaches within iterative design-build-test-learn workflows can accelerate the programmable assembly of biosynthetic systems and expand the accessible chemical space for natural products.

Kim, Gahyeon↗
DOE OSTI2021

Accelerating End-to-End Deep Learning for Particle Reconstruction using CMS open data

Machine learning algorithms are gaining ground in high energy physics for applications in particle and event identification, physics analysis, detector reconstruction, simulation and trigger. Currently, most data-analysis tasks at LHC experiments benefit from the use of machine learning. Incorporating these computational tools in the experimental framework presents new challenges. This paper reports on the implementation of the end-to-end deep learning with the CMS software framework and the scaling of the end-to-end deep learning with multiple GPUs. The end-to-end deep learning technique combines deep learning algorithms and low-level detector representation for particle and event identification. We demonstrate the end-to-end implementation on a top quark benchmark and perform studies with various hardware architectures including single and multiple GPUs and Google TPU.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Classical trajectory Monte Carlo code for simulating ion beam focusing or defocusing with magnetic elements modeled as current loops or current lines

A computational tool is described that can be used for designing magnetic focusing or defocusing systems. A fully three-dimensional classical trajectory Monte Carlo simulation has been developed. Ion trajectories are simulated in the presence of magnetic elements that can be modeled as any combination of current loops and current lines. Each current loop or line may be located anywhere in the system and oriented along any of the three coordinate axes. The configuration need not be axisymmetric. The solutions are obtained using normalized parameters, which can be used for easily scaling the results. Examples are provided of the utility of the code.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Data needs for X-ray astronomy satellites

I review the current status of atomic data for X-ray astronomy satellites. This includes some of the astrophysical issues which can be addressed, current modeling and analysis techniques, computational tools, the limitations imposed by currently available atomic data, and the validity of standard assumptions. I also discuss the future: challenges associated with future missions and goals for atomic data collection.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Advances in electron kinetics and theory of gas discharges

“Electrons, like people, are fertile and infertile: high-energy electrons are fertile and able to reproduce.”—Lev TsendinModern physics of gas discharges increasingly uses physical kinetics for analysis of non-equilibrium plasmas. The description of underlying physics at the kinetic level appears to be important for plasma applications in modern technologies. In this paper, we attempt to grasp the legacy of Professor Lev Tsendin, who advocated the use of the kinetic approach for understanding fundamental problems of gas discharges. We outline the fundamentals of electron kinetics in low-temperature plasmas, describe elements of the modern kinetic theory of gas discharges, and show examples of the theoretical approach to gas discharge problems used by Lev Tsendin. Important connections between electron kinetics in gas discharges and semiconductors are also discussed. Using several examples, we illustrate how Tsendin's ideas and methods are currently being developed for the implementation of next generation computational tools for adaptive kinetic-fluid simulations of gas discharges used in modern technologies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Chiral symmetry restoration at large chemical potential in strongly coupled SU(N) gauge theories

We show that at sufficiently large chemical potential SU(N) lattice gauge theories in the strong coupling limit with staggered fermions are in a chirally symmetric phase. The proof employs a polymer cluster expansion which exploits the anisotropy between timelike and spacelike directions in the presence of a quark chemical potential μ. The expansion is shown to converge in the infinite volume limit at any temperature for sufficiently large μ. All expectations of chirally non-invariant local fermion operators vanish identically, or, equivalently, their correlations cluster exponentially, within the expansion. The expansion itself may serve as a computational tool at large μ and strong coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Computer modeling of properties of complex molecular systems

Large molecular aggregates present important examples of strongly nonhomogeneous systems. We apply combined quantum mechanics / molecular mechanics approaches that assume treatment of a part of the system by quantum-based methods and the rest of the system with conventional force fields. Herein we illustrate these computational approaches by two different examples: (1) large-scale molecular systems mimicking natural photosynthetic centers, and (2) components of prospective solar cells containing titan dioxide and organic dye molecules. We demonstrate that modern computational tools are capable to predict structures and spectra of such complex molecular aggregates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Estimation of beryllium ground state energy by Monte Carlo simulation

Quantum Monte Carlo method represent a powerful and broadly applicable computational tool for finding very accurate solution of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. Using variational Monte Carlo method we have calculated the ground state energy of the Beryllium atom. Our calculation are based on using a modified four parameters trial wave function which leads to good result comparing with the few parameters trial wave functions presented before. Based on random Numbers we can generate a large sample of electron locations to estimate the ground state energy of Beryllium. Our calculation gives good estimation for the ground state energy of the Beryllium atom comparing with the corresponding exact data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Energy transfer upon collision of selectively excited CO{sub 2} molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows

Carbon dioxide molecules can store and release tens of kcal/mol upon collisions, and such an energy transfer strongly influences the energy disposal and the chemical processes in gases under the extreme conditions typical of plasmas and hypersonic flows. Moreover, the energy transfer involving CO{sub 2} characterizes the global dynamics of the Earth-atmosphere system and the energy balance of other planetary atmospheres. Contemporary developments in kinetic modeling of gaseous mixtures are connected to progress in the description of the energy transfer, and, in particular, the attempts to include non-equilibrium effects require to consider state-specific energy exchanges. A systematic study of the state-to-state vibrational energy transfer in CO{sub 2} + CO{sub 2} collisions is the focus of the present work, aided by a theoretical and computational tool based on quasiclassical trajectory simulations and an accurate full-dimension model of the intermolecular interactions. In this model, the accuracy of the description of the intermolecular forces (that determine the probability of energy transfer in molecular collisions) is enhanced by explicit account of the specific effects of the distortion of the CO{sub 2} structure due to vibrations. Results show that these effects are important for the energy transfer probabilities. Moreover, the role of rotational and vibrational degrees of freedom is found to be dominant in the energy exchange, while the average contribution of translations, under the temperature and energy conditions considered, is negligible. Remarkable is the fact that the intramolecular energy transfer only involves stretching and bending, unless one of the colliding molecules has an initial symmetric stretching quantum number greater than a threshold value estimated to be equal to 7.

74 ATOMIC AND MOLECULAR PHYSICS↗