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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 OSTI2025

Two-step spin-coating of vacancy-ordered double perovskites enables growth of thin films for electronic devices

Vacancy-ordered double perovskites (VODPs), such as Cs 2 TeX 6 (X = Cl, Br, I), are lead-free alternatives to conventional metal-halide perovskites (MHPs). One limitation of VODPs is the lack of processes to form thin films relevant for physical characterization and electronic devices. A two-step spin-coating method was developed for synthesizing high-quality films of Cs 2 TeBr 6 . Independently depositing CsBr and TeBr 4 enables high precursor concentrations and control over crystallization kinetics. By optimizing the spin-coating parameters, conversion of precursors to phase pure films was observed using structural and surface characterization methods. The growth of mixed-halide systems was investigated using alternative salts including CsCl and CsI. The formation of halide alloys was found to depend on the existence of routes to byproducts. Lastly, single carrier diodes of Cs2TeBr6 were designed following valence band characterization with photoelectron spectroscopy. Temperature-dependent space-charge-limited current measurements revealed that transport occurs by hopping and the hole mobility is 3.2 × 10 −5 cm 2 V −1 s −1 near room temperature. As a result, the insights from the 2-step procedure provide a pathway towards making semiconducting devices from VODPs.

Kuklinski, Owen [University of California, Santa B↗
DOE OSTI2025

Relativistic approach to manipulating angular distribution of charged particles via kinetic equations

Deflection angles of charged particles interacting with materials play a critical role in various plasma applications. The development of a mathematically well-posed kinetic collision operator that accounts for deflection angles of strong Coulomb interactions remains a fundamental open problem. This paper presents a relativistic method for modifying the electromagnetic field in an anisotropic and adjustable manner to manipulate a system of charged particles, specifically by the transfer of angular momentum from a superluminal wave source to particles at specific times and locations. The method provides a mechanism to influence the scattering outcomes of strong interactions by manipulating the angular distribution of particles, and thus the deflection angles of their interactions with a solid surface, without requiring detailed knowledge of the kinetic collision operator. To this end, we demonstrate how a specific type of singularity, generated by Maxwell's equations for a superluminal wave source at the boundary of the plasma, can modify the electromagnetic field in a highly directional manner. The proposed method can lead to the development of novel approaches for controlling interactions of charged particles with a material in plasma systems. Published by the American Physical Society 2025

Moini, Nima (ORCID:0009000929568824)↗
DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗
DOE OSTI2026

Michel Electron Selection with SPINE for DUNE Far Detector Simulation

Michel electrons are a valuable input for particle detector calibration due to their consistent kinetic energy distribution. This report details the evaluation of a Michel electron identification method's application to simulated data from the DUNE (Deep Underground Neutrino Experiment) far detector. This method, which relies on the neural network-based particle classification software SPINE (Scalable Particle Imaging with Neural Embeddings), was developed and calibrated using simulated data for the SBND (Short-Baseline Neutrino Detector) experiment before being applied to simulated DUNE data from a 1x2x6 subset of far detector modules.

Wilson, Dante [Colorado State U.]↗
DOE OSTI2024

Artificial correlation heating in PIC simulations

The Particle-in-Cell (PIC) method, a cornerstone in plasma modeling, is widely employed for its ability to simulate kinetic phenomena in device-scale domains. Part of what makes this possible is that computational macroparticles represent many physical particles. It converges under certain constraints, including a grid spacing that resolves the Debye length and a time step small enough to respect the Courant–Friedrichs–Lewy condition and plasma frequency stability limit. Here, we introduce a new constraint necessary to avoid Artificial Correlation Heating (ACH). This requires that the macroparticle coupling strength be smaller than one, Γ ω < 1, where Γ ω ≡ Γω 2/3 ⁠, Γ = Z 2 e 2 /(4πε 0 ak B T) is the physical coupling strength, and w is the macroparticle weight. This is particularly relevant to 3D simulations of dense plasmas, which are becoming common with modern computing power. If this condition is violated, the finite macroparticle weight artificially enhances the coupling strength and causes the plasma to heat until the macroparticle coupling strength is near unity, depending on the grid resolution. A comprehensive model of ACH is developed that incorporates electron density, temperature, macroparticle weight, and grid resolution. It is then tested using PIC simulations, delineating the boundaries of the method's applicability and offering a predictive framework for ACH. Moreover, the research explores a runaway heating process induced by ACH in the presence of ionization, which can lead to numerical instability. A conclusion of this study is that the onset of ACH can impose a more stringent constraint on the macroparticle weight and average number of macroparticles per cell than what is typically expected, particularly in 3D simulations of dense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Transient Catalytic Reaction Analysis Through Signal Defragmentation

The Temporal Analysis of Products (TAP) pulse response technique provides valuable insights into catalytic function and reaction kinetics. However, complex fragmentation patterns in the TAP mass spectrometry signals can complicate precise quantification, particularly when analyzing transient gas flux data typical of TAP experiments. This work demonstrates a standard defragmentation method that deconvolves transient TAP signals while maintaining the temporal resolution of the experiment. First, the integrals of calibration gas fluxes are used to determine the fingerprint fragmentation pattern and construct a fragmentation matrix. This matrix is then used to defragment experimental flux data at each recorded time point via a non-negative least squares regression. The effectiveness of this method is demonstrated using virtual data and control experiments with a TAP reactor system. The defragmentation is then applied to the more complex propane dehydrogenation reaction on a chromia/alumina catalyst, which can contain up to ten significant gas species in the reactor outlet. Initial propane pulsing reveals an induction period during which propane is fully oxidized to CO2, followed by partial reduction to CO. Afterwards, there is a transition in chemistries towards coking and propylene production. Our example illustrates a practical method for the accurate determination of the time-dependent reactant/product concentrations and rates for a thorough analysis of the propane dehydrogenation kinetics. This approach can be broadly applied to any transient mass spectrometry experiment for a better understanding of catalyst-reaction dynamics.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Pauli potential formalism at finite temperature

At zero temperature, the Pauli potential—the functional derivative of the Pauli kinetic energy density functional—is the key to the accuracy of the orbital-free density functional theory (OFDFT) as it is supposed to capture all the effects associated with the Pauli exclusion principle. Here, we extend this concept to finite temperature by defining Pauli free energy and the modified Pauli free energy, both representing the natural generalizations of the Pauli term from zero- T to finite- T . We discuss their physical interpretation, the mathematical nuances, and the applicability, arguing that the modified Pauli potential should be used as an extension of the zero- T counterpart within the OF-DFT framework. Through analytical and numerical methods, we then analyze some of the exact properties concerning the modified Pauli free- and kinetic-energy terms and examine the temperature dependence of the modified Pauli potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electrochemically Enhanced Carbonate Precipitation into Building Materials: A Scalable Carbon Sequestration Strategy

Decarbonization goals across hard-to-abate industries have prompted an urgent need for advanced carbon capture and storage technologies. Sequestering CO2 into carbonate minerals is a scalable method of carbon management with the ability to produce value-added carbon negative materials from waste streams for the construction industry. Waste streams rich in Ca and Mg such as nickel mine tailings, iron/steel slag, and reverse osmosis brines can store 7.6 Mt CO2/year as minerals. Additionally, CO2 mineralization in acid-neutralization processes currently present in industrial waste treatment can eliminate associated CO2 emissions of lime processing by improving process circularity. The carbonate minerals formed from these waste sources are valuable as components of carbon-negative concrete, which have the potential to sequester 1.8 billion Mt of CO2/year. Electrochemical means of CO2 mineralization improves the kinetics of the thermodynamically favorable mineralization process, lessening or eliminating the high energy requirements of traditional methods. Here, we investigate benchtop scale electrochemical CO2 mineralization of alkaline mining waste, highlighting the effects of key constituents in mining waste on the mineralization process.

carbon capture↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2025

Online Bayesian State Estimation for Real-Time Monitoring of Growth Kinetics in Thin Film Synthesis

Rapid validation of newly predicted materials through autonomous synthesis requires real-time adaptive control methods that exploit physics knowledge, a capability that is lacking in most systems. Here, in this study, we demonstrate an approach to enable real-time control of thin film synthesis by combining in situ optical diagnostics with a Bayesian state estimation method. We developed a physical model for film growth and applied the direct filter (DF) method for real-time estimation of nucleation and growth rates during pulsed laser deposition (PLD). We validated the approach using simulated and experimental reflectivity data for WSe 2 growth and ultimately deployed the algorithm on an autonomous PLD system during the growth of 1T'-MoTe 2 . The DF robustly estimates growth parameters in real time at early stages of growth, down to 15% monolayer area coverage. This fusion of in situ diagnostics, data assimilation, and physical modeling opens new opportunities in adaptive control of synthesis trajectories toward desired material states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Laser-plasma ion beam booster based on hollow-channel magnetic vortex acceleration

Laser-driven ion acceleration provides ultrashort, high-charge, low-emittance beams, which are desirable for a wide range of high-impact applications. Yet after decades of research, a significant increase in maximum ion energy is still needed. This paper introduces a quality-preserving staging concept for ultraintense ion bunches that is seamlessly applicable from the nonrelativistic plasma source to the relativistic regime. Full three-dimensional particle-in-cell simulations prove robustness and capture of a high-charge proton bunch, suitable for readily available and near-term laser facilities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Zero-Order Reaction Kinetics v. 3.6

Zero-RK is a software package that simulates chemically reacting systems using sparse, preconditioned, adaptive matrix methods to achieve orders-of-magnitude reduction in simulation time while maintaining accurate results.

McNenly, MatthewJ [Lawrence Livermore National Lab↗
DOE OSTI2024

Computational study on the impact of gasoline-ethanol blending on autoignition and soot/NO x emissions under low-load gasoline compression ignition conditions

Here, in the present work, computational fluid dynamics (CFD) simulations of a single-cylinder gasoline compression ignition (GCI) engine are performed to investigate the impact of gasoline-ethanol blending on autoignition, nitrogen oxide (NO x ), and soot emissions under low-load conditions. In order to represent the test gasoline (RD5-87), a four-component toluene primary reference fuel (TPRF)+ethanol (ETPRF) surrogate (with 10% ethanol by volume; E10) is employed. A three-dimensional (3D) engine CFD model employing finite-rate chemistry with a skeletal kinetic mechanism (including NO x sub-mechanism), adaptive mesh refinement (AMR), and hybrid method of moments (HMOM) is adopted to capture the in-cylinder combustion phenomena and soot/NO x emissions. The engine CFD model is validated against experimental data for three gasoline-ethanol blends: E10, E30 and E100, with varying ethanol content by volume. Model validation is carried out for a broad range of start-of-injection (SOI) timings (−21, −27, −36, and −45 crank angle degrees (°CA) after top-dead-center (aTDC)) with respect to in-cylinder pressure, heat release rate, combustion phasing, NO x and soot emissions. For relatively later injection timings (−21 and −27 °CA aTDC), E30 yields higher amount of soot than E10; while the trend reverses for early injection cases (−36 and −45 °CA aTDC ). On the other hand, E100 yields the lowest amount of soot among all fuels irrespective of SOI timing. Further, E10 shows a non-monotonic trend in soot emissions with SOI timing: SOI-36>SOI-45>SOI-21>SOI-27, while soot emissions from E30 exhibit monotonic decrease with advancing SOI timing. NO x emissions from various fuels follow a trend of E10>E30>E100. On the other hand, NO x emissions increase as SOI timing is advanced for all fuels, with an anomaly for E10 and E100 where NO x decreases when SOI is advanced beyond −36 °CA aTDC. Detailed analysis of the numerical results is performed to investigate the soot/NO x emission trends and elucidate the impact of chemical composition and physical properties on autoignition and emissions characteristics.

Computational fluid dynamics↗
DOE OSTI2024

Novel microbial based enzymatic CO2 fixation mechanisms: Conformational control of enzymatic reactivity

The broad, long-term goal of the research is to provide insight into the mechanism of novel carboxylation and electron bifurcation reactions as paradigms to study how enzyme utilized protein conformational change to protect reactive intermediates and/or control the pathway in a catalytic cycle. catalyzed by enzymes involved in bacterial alkene, ketone, and epoxide metabolism. We are examining two paradigms in which conformational change is a key mechanistic feature of 1) protecting reaction intermediates that are sensitive to breakdown in the presence of water and 2) directing electron flow in reactions that split electron pairs along two pathways in reactions that fine tune metabolic efficiency in microbial metabolism. Both paradigms are of key importance in defining the molecular determinants of reactions relevant to CO 2 capture and fuel upcycling. In the first paradigm the compounds acetone and bicarbonate are activated by the addition of phosphate creating reaction intermediates (phosphoenolacetone and carboxyphosphate) that are very sensitive to breakdown in the presence of water. We are studying the mechanism of how the enzyme protects these reactive intermediates from water by encapsulating them upon their formation within a hydrophobic protein channel leading to an enzyme active site approximately 40 Å away. In the second paradigm, we are examining how the direction of electron transfer reactions can be modulated through protein conformational change that alters either the difference driving force or distance or both between electron transfer pathways in enzymes that catalyze electron bifurcation. We are using a combination of enzyme kinetics, mass spectrometry, spectroscopy, and structural analysis through X-ray diffraction and scattering methods to characterize the mechanism of conformational changes along the catalytic path. Within the context of the mission of the Department of Energy and the core activities of the Energy Biosciences, the results obtained in the study will reveal new insights into the fundamentals of novel carboxylation / CO 2 capture chemical transformations and electron transfer reactions that equate to biological fuel upcycling.

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

Catalytic water splitting kinetics and optimization

This project was motivated primarily by the opportunity of turning photocatalysis into a cost efficient hydrogen generation method for domestic energy and chemical production, and by the need to provide detailed mechanisms of photocatalytic reactions of broad scientific and technological interest. Specifically, we focused on the development of a new technique for analysis of (photo)catalytic reaction mechanisms to guide photocatalyst design. Our approach was based on applying velocity map imaging (VMI) to surface catalyzed reactions in order to identify photocatalytic reaction products, intermediates, and relate these to photocatalyst composition, dimensions, size and other characteristics. By coupling VMI with other spectroscopic and microstructural characterization, we aimed to reveal the features that limit performance of photocatalysis. As a first step to achieve this goal, we constructed a custom VMI microscope specifically designed for investigation of surface photocatalytic reactions and validated it’s design using a photodissociatinon of MnBr(CO) 5 adsorbed on a metallic surface. Using both 230 nm and 266 nm pulsed laser excitations, we observed that there are likely three main pathways for photodissociation of Mn(CO)5Br: from the gas phase, the surface, and ejected Mn complex from the surface increasing the gas phase concentration.

08 HYDROGEN↗
DOE OSTI2026

High temperature stabilization of ultrafine grain tungsten alloys through synergistic compositional complexities

Thermally-stabilized fine-grained microstructures in tungsten provide a pathway to harnessing enhanced properties such as a reduced ductile-to-brittle transition temperature and improved strength while mitigating the adverse effects of grain growth and recrystallization. Here, in this study, we employ a material design strategy that relies on grain boundary segregation in the nanocrystalline state driven by alloy thermodynamics balanced with impurity scavenging through in situ formation of kinetically-stabilizing metal carbides. A W-Ti-Cr alloy is designed through lattice Monte Carlo methods and subsequently synthesized in a single-phase nanocrystalline state, which upon annealing, evolves into an ultrafine grained microstructure containing chromium grain boundary segregation collectively with a dispersed TiX (X=C,O) phase through the reaction of titanium with carbon and oxygen impurities. In situ synchrotron X-ray diffraction experiments demonstrate that increased Ti promotes stabilization across a larger temperature range but with diminishing returns above 10 at.% Ti. Long-term stability was confirmed through the retention of the ultrafine grained microstructure for a total of 8 days (192 h) at 1300 °C without grain/carbide growth and/or recrystallization. Our results demonstrate that, through strategic tailoring of composition and microstructure, one can harness the benefits of both thermodynamic and kinetic stabilization mechanisms, opening pathways for future alloy formulations that expand the window of stability.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Transient Multi-Level method for Monte Carlo reactor statics calculations

The Transient Multi-Level (TML) method is applied to a time-dependent Monte Carlo transport solver to offload some of the computational burden of the expensive Monte Carlo solve to lower-order Coarse Mesh Finite Difference (CMFD) and Exact Point Kinetics Equations (EPKE) solvers via factorization of the neutron flux at the transport and CMFD levels using the Predictor Corrector Quasi-Static Method (PCQM). The Monte Carlo transient is solved by a modified fission source iteration scheme that introduces a single transient source bank. The method is implemented in the production-level Monte Carlo code, Shift, and verified with prescribed reactivity ramps from the two-dimensional version of the C5G7-TD reactor benchmark. The results show that, as compared to other quasi-static methods, the TML reduces the stochastic noise inherent to the transient Monte Carlo solver by factors of ~2 to 6 for various norm comparisons of the reactor power amplitude. Finally, the TML additionally reduces the number of Monte Carlo evaluations needed to simulate the transient, leading to roughly an order of magnitude improvement in CPU time relative to the standard PCQM for the problems tested.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Conservative projection-based data-driven model order reduction of a fluid-kinetic spectral solver

Kinetic simulations are computationally intensive due to six-dimensional phase space discretization. Many kinetic spectral solvers use the asymmetrically weighted Hermite expansion due to its conservation and fluid-kinetic coupling properties, i.e., the lower-order Hermite moments capture and describe the macroscopic fluid dynamics, and higher-order Hermite moments describe the microscopic kinetic dynamics. We leverage this structure by developing a parametric data-driven reduced-order model based on the proper orthogonal decomposition, which projects the higher-order kinetic moments while retaining the fluid moments intact. We demonstrate analytically and numerically that the method ensures local and global mass, momentum, and energy conservation. The numerical results show that the proposed method effectively replicates the high-dimensional spectral simulations at a fraction of the computational cost and memory, as validated on the weak Landau damping and two-stream instability benchmark problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗