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DOE OSTI2026

Multi-physics Preconditioning for Thermally Activated Batteries

Thermal batteries, also known as molten-salt batteries, are single-use reserve power systems activated by pyrotechnic heat generation, which transitions the solid electrolyte into a molten state. The simulation of these batteries relies on multiphysics modeling to evaluate performance and behavior under various conditions. This paper presents advancements in scalable preconditioning strategies for the Thermally Activated Battery Simulator (TABS) tool, enabling efficient solutions to the coupled electrochemical systems that dominate computational costs in thermal battery simulations. We propose a hierarchical block Gauss-Seidel preconditioner implemented through the Teko package in Trilinos, which effectively addresses the challenges posed by tightly coupled physics, including charge transport, porous flow, and species diffusion. The preconditioner leverages scalable subblock solvers, including smoothed aggregation algebraic multigrid (SA-AMG) methods and domain-decomposition techniques, to achieve robust convergence and parallel scalability. Strong and weak scaling studies demonstrate the solver’s ability to handle problem sizes up to 51.3 million degrees of freedom on 2048 processors, achieving near sub-second setup and solve times for the end-to-end electrochemical solve. These advancements significantly improve the computational efficiency and turnaround time of thermal battery simulations, paving the way for higher-resolution models and enabling the transition from 2D axisymmetric to full 3D simulations.

25 ENERGY STORAGE↗

DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗

DOE OSTI2024

3D printed carbon fiber reinforced carbon as an energy efficient alternative to graphite for EFAS tooling

As Electric Field Assisted Sintering (EFAS) gains more industrial acceptance and use, it becomes more important to develop more efficient means to implement this technology. To this aim, 3D printed continuous carbon fiber reinforced carbon (CCC) was manufactured and fabricated into tooling for EFAS systems as an alternative to traditional graphite tooling. The impact of fiber orientation on the thermal and electrical properties of the CCC was characterized. Sample material was sintered in Tokai G535 graphite tooling, under common processing conditions and compared with CCC tooling. There was nearly 50 % energy savings compared to graphite while maintaining equivalent sample density and microstructure plus keeping ram temperatures 39 % cooler. This is due to spatial control of generated heat and thermal diffusivity within the molds, by means of fiber orientation anisotropy. Finite element modeling of the tooling design supported the experimental results as well as displays the effect of optimization of this 3D printed CCC material.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Energetic solar particle behaviour in the magnetosphere

The behavior of energetic solar flare particles in the magnetosphere is discussed. In the absence of magnetospheric motion, the problem of particle transport can be treated as simple propagation of charged particles in a stationary magnetic field configuration using, for instance, trajectory calculations in model fields. This single particle approach is the basis for the determination of intensity and anisotropy structures over the polar caps and in the geomagnetic tail from different interplanetary conditions. Particle transport on closed field lines is in addition strongly affected by resonant interaction processes as pitch angle scattering and radial diffusion.

Scholer, M.↗

NASA NTRS1980

Baffle aperture design study of hollow cathode equipped ion thrusters

A simple theoretical model which can be used as an aid in the design of the baffle aperture region of a hollow cathode equipped ion thruster was developed. An analysis of the ion and electron currents in both the main and cathode discharge chambers is presented. From this analysis a model of current flow through the aperture, which is required as an input to the design model, was developed. This model was verified experimentally. The dominant force driving electrons through the aperture was the force due to the electrical potential gradient. The diffusion process was modeled according to the Bolm diffusion theory. A number of simplifications were made to limit the amount of detailed plasma information required as input to the model to facilitate the use of the model in thruster design. This simplified model gave remarkably consistant results with experimental results obtained with a given thruster geometry over substantial changes in operating conditions. The model was uncertain to about a factor of two for different thruster cathode region geometries. The design usefulness was limited by this factor of two uncertainty and by the accuracy to which the plasma parameters required as inputs to the model were specified.

Brophy, J. R., Jr.↗

NASA NTRS1984

Calculations of turbulent mass transport in a bluff-body diffusion-flame combustor

Experimental measurements of turbulent mass transit in a bluff-body diffusion-flame combustor (using CO2 instead of fuel) are analyzed to evaluate the accuracy of physical models used in flow computations. The data of Lightman and Magill (1981), Lightman et al. (1983), and Roquemore et al. (1983) are used to calculate apparent turbulent Schmidt numbers (TSN) for a series of flow conditions by a modified TEACH viscous-flow code. The modeling principles, calculation grid, and boundary conditions are discussed, and the results are presented in graphs comparing calculated and measured values. It is shown that models such as the two-equation (K - epsilon) model which use a single value of the TSN are inappropriate for conditions typical of gas-turbine combustors: local TSN variations due to turbulence behavior must be taken into account in improved models.

Sturgess, G. J.↗

NASA NTRS1985

The universal spectrum of AGNs and QSOs

The effects of the feedback of e(+)-e(-) pair reinjection in a plasma due to photon photon absorption of its own radiation are examined. A mechanism is presented which can produce an electron distribution function that can account for the overall spectral distribution of radiation of AGNs and QSOs and the specific slopes observed in the IR to UV and 2-50 keV bands. It is interesting to note that the necessary condition for this mechanism to work (i.e., most of energy injected at e(M sub e)(C sup 2) is realized in the accretion shock model of Kazanas and Ellison. This mechanism involves only one free parameter the compactness of the sources, L/R, whose mean value can also account for the diffuse gamma ray background in terms of AGNs.

Kazanas, D.↗

NASA NTRS1988

Mass transport phenomena between bubbles and dissolved gases in liquids under reduced gravity conditions

This paper will describe the experimental and analytical work that has been done to establish justification and feasibility for a Shuttle mid-deck experiment involving mass transfer between a gas bubble and a liquid. The experiment involves the observation and measurement of the dissolution of an isolated, immobile gas bubble of specified size and composition in a thermostatted solvent liquid of known concentration in the reduced gravity environment of earth orbit. Methods to generate and deploy the bubble have been successful both in normal gravity using mutually buoyant fluids and under reduced gravity conditions in the NASA Lear Jet. Initialization of the experiment with a bubble of a prescribed size and composition in a liquid of known concentration has been accomplished using the concept of unstable equilibrium. Subsequent bubble dissolution or growth is obtained by a step increase or decrease in the liquid pressure. A numerical model has been developed which simulates the bubble dynamics and can be used to determine molecular parameters by comparison with the experimental data. The primary objective of the experiment is the elimination of convective effects that occur in normal gravity. The results will yield information on transport under conditions of pure diffusion.

Dewitt, Kenneth J.↗

NASA NTRS2001

High Pressure, Transport Properties of Fluids: Theory and Data from Levitated Fluid-Drops at Combustion-Relevant Temperatures

The objective of this investigation is to derive a set of consistent mixing rules for calculating diffusivities and thermal diffusion factors over a thermodynamic regime encompassing the subcritical and supercritical ranges. These should serve for modeling purposes, and therefore for accurate simulations of high pressure phenomena such as fluid disintegration, turbulent flows and sprays. A particular consequence of this work will be the determination of effective Lewis numbers for supercritical conditions, thus enabling the examination of the relative importance of heat and mass transfer at supercritical pressures.

Bellan, J.↗

NASA NTRS2010

Simplified Vicarious Radiometric Calibration

A measurement-based radiance estimation approach for vicarious radiometric calibration of spaceborne multispectral remote sensing systems has been developed. This simplified process eliminates the use of radiative transfer codes and reduces the number of atmospheric assumptions required to perform sensor calibrations. Like prior approaches, the simplified method involves the collection of ground truth data coincident with the overpass of the remote sensing system being calibrated, but this approach differs from the prior techniques in both the nature of the data collected and the manner in which the data are processed. In traditional vicarious radiometric calibration, ground truth data are gathered using ground-viewing spectroradiometers and one or more sun photometer( s), among other instruments, located at a ground target area. The measured data from the ground-based instruments are used in radiative transfer models to estimate the top-of-atmosphere (TOA) target radiances at the time of satellite overpass. These TOA radiances are compared with the satellite sensor readings to radiometrically calibrate the sensor. Traditional vicarious radiometric calibration methods require that an atmospheric model be defined such that the ground-based observations of solar transmission and diffuse-to-global ratios are in close agreement with the radiative transfer code estimation of these parameters. This process is labor-intensive and complex, and can be prone to errors. The errors can be compounded because of approximations in the model and inaccurate assumptions about the radiative coupling between the atmosphere and the terrain. The errors can increase the uncertainty of the TOA radiance estimates used to perform the radiometric calibration. In comparison, the simplified approach does not use atmospheric radiative transfer models and involves fewer assumptions concerning the radiative transfer properties of the atmosphere. This new technique uses two neighboring uniform ground target areas having different reflectance values. The target areas can be natural or artificial and must be large enough to minimize adjacent-pixel contamination effects. The radiative coupling between the atmosphere and the terrain needs to be approximately the same for the two targets. This condition can be met for relatively uniform backgrounds when the distance between the targets is within a few hundred meters. For each target area, the radiance leaving the ground in the direction of the satellite is measured with a radiometrically calibrated spectroradiometer. Using the radiance measurements from the two targets, atmospheric adjacency and atmospheric scattering effects can be subtracted, thereby eliminating many assumptions about the atmosphere and the radiative interaction between the atmosphere and the terrain. In addition, the radiometrically calibrated spectroradiometer can be used with a known reflectance target to estimate atmospheric transmission and diffuse- to-global ratios without the need for ancillary sun photometers. Several comparisons between the simplified method and traditional techniques were found to agree within a few percent. Hence, the simplified method reduces the overall complexity of performing vicarious calibrations and can serve as a method for validating traditional radiative transfer models

Stanley, Thomas↗

NASA NTRS1996

Annual Research Briefs - 1996, Center for Turbulence Research

Partial contents include: (1) Simulation of jet impingement heat transfer with the k-e-V2 model; (2) A new methodology for turbulence modelers using Direct Numerical Simulation (DNS) database analysis; (3) A particle representation model for the deformation of homogeneous turbulence; (4) Modeling of inhomogeneous compressible turbulence using a two-scale statistical theory; (5) Lewis number effects on partially premixed flames; (6) Conditional moment closure of mixing and reaction in turbulent non-premixed combustion; (7) Dynamic models for LES of turbulent front propagation with a spectral method; (8) Jet noise using large eddy simulation; (9) Towards numerical simulations of trailing-edge aeroacoustics; (10) A model for the onset of vortex breakdown; (11) Compressing an elliptic vortex: transition to turbulence by tumble breakdown; (12) A new method for the adaptive control of vortex-wall interactions; (13) Symmetries in turbulent boundary layer flows; (14) Near-wall models in large eddy simulations of flow behind a backward-facing step; (15) Assessment of the subgrid-scale models at low and high Reynolds numbers; (16) Large-eddy simulations of flow around a NACA 4412 airfoil using unstructured grids; (17) Progress on LES of flow past a circular cylinder; (18) Experimental investigation of flow through an asymmetric plane diffuser; (19) Progress in the large-eddy simulation of an asymmetric plane diffuser; (20) A numerical study of self-similarity in a turbulent plane wake using large-eddy simulation; (21) On the generation of turbulent inflow conditions for boundary layer simulations, and (22) A new class of finite difference schemes.

COMPUTATIONAL FLUID DYNAMICS↗

DOE OSTI2024

Denoising diffusion probabilistic models for generative alloy design

Inverse material design is an extremely challenging optimization task made difficult by, in part, the highly nonlinear relationship linking performance with composition. Quantitative approaches have improved significantly owing to advances in high throughput experimentation and computational thermodynamics. However, existing physics-based tools are mostly forward models; input a chemistry and obtain a prediction. More recently the materials community has leveraged advances in the machine learning community to establish novel inverse design frameworks. Very recently denoising diffusion probabilistic models have been shown to be extremely powerful generators producing synthetic data of various modalities e.g. images, text, audio, tables, etc.. In this work a novel framework for alloy design and optimization is proposed leveraging these class of models. Five key generative tasks are demonstrated (1) unconditional generation (2) composition conditioned generation (3) property conditioned generation (4) multi-feedstock conditioned generation and (5) generative optimization. These methods were tested on three case studies: high entropy alloy design, superalloy binder jet additive manufacturing, and in-situ dual-feedstock wire-arc additive manufacturing. Results indicate that the established models are extremely flexible, expressive, and robust. The architecture’s flexibility and training procedure empower the model to learn complex intra-compositional and composition-property relationships. Furthermore, the probabilistic nature of these models makes them well suited for addressing solution non-uniqueness and tackling uncertainty quantification tasks. While the fidelity and quantity of the underlying training data is paramount, we envision that future alloy design frameworks will make extensive use of these kinds of machine learning models as “search” tools bolstering the utility of experimental and computational approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Decoupling thermal and irradiation effects on grain boundary segregation

Radiation-induced segregation (RIS) is most often measured by peak solute concentration at a boundary. However, this may give an incomplete picture of segregation quantity and phenomena. Radiation-induced and thermal segregation at grain boundaries was investigated in Fe-9.6 at.% Cr after 9 MeV Fe 3+ ion irradiation at 400 °C. The experimental results were compared to kinetic Monte Carlo (KMC) simulations. The study revealed that Cr enrichment (peak segregation) at the grain boundaries was comparable in both the irradiated and non-irradiated conditions, although irradiation resulted in broader segregation profiles in both experiments and simulations, indicating an overall increase in grain boundary segregation due to irradiation. This broadening is attributed to back diffusion into the grain interior. While it is an established phenomenon, this study offers a quantitative evaluation using experimental data and KMC modeling. Further, these results emphasize the importance of analyzing the entire segregation profile and decoupling the thermal and irradiation contributions to solute segregation.

Grain boundary segregation↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Defect diffusion graph neural networks (d2gnn)

SAND2025-01004O Defect Diffusion Graph Neural Networks (d2gnn) is a software tool that assists in the discovery of new materials for high-temperature, clean-energy applications. It uses advanced graph neural networks to model the relationship between material structures and their defect properties. The application helps predict how materials will behave under different conditions and accelerates the development of innovative materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Witman, Matthew [Sandia National Lab. (SNL-CA), Li↗

NASA NTRS1977

Performance at Mach 3.52 of a Mach 2.5 all external-compression, two dimensional inlet

A quick-look test was conducted in the 10- by 10-foot supersonic wind tunnel to provide some qualitative information on operating a low Mach number design inlet in a highly oversped condition. The model which is a two-dimensional, three-ramp, all-external-compression inlet designed to match a J-85 turbojet engine at Mach 2.5 was run at Mach 3.52 and zero angle-of-attack and yaw. Results are presented showing the effect of external ramp angle combinations, diffuser ramp position, and amount of bleed.

Cubbison, R. W.↗