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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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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Modeling athermal phonons in novel materials using the G4CMP simulation toolkit

Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, models charge and phonon transport within silicon and germanium detectors and has been validated by experimental measurements of phonon caustics, mean charge-carrier drift velocities, and heat pulse propagation times. Here, in this work, we present a concise framework for expanding the capabilities for phonon transport to a number of other novel substrate materials of interest to the dark matter and quantum computing communities, including sapphire (Al 2 O 3 ), gallium arsenide (GaAs), lithium fluoride (LiF), calcium tungstate (CaWO 4 ), and calcium fluoride (CaF 2 ). We demonstrate the use of this framework in generating phonon transport properties of these materials and compare these properties with experimentally-determined values where available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Simulating Superconducting Devices in Novel Materials Using the G4CMP Simulation Toolkit

Understanding the kinematics of phonons and charge propagation in superconducting devices is crucial for conducting low-threshold dark matter searches and minimizing correlated errors in superconducting qubits. For nearly a decade, the Geant4 Condensed Matter Physics (G4CMP) package, originally developed for the Cryogenic Dark Matter Search (CDMS) experiment, has been limited to simulating charge and phonon transport in silicon and germanium materials. In this work, we have expanded the capabilities of G4CMP to include novel substrate materials such as sapphire (Al2O3), Gallium Arsenide (GaAs), Lithium Fluoride (LiF), Calcium Tungstate (CaWO4), and Calcium Fluoride (CaF2). We demonstrate the use of this toolkit in generating phonon transport properties for these materials and compare the results with experimentally determined values where available. Additionally, we explore the performance of superconducting devices utilizing these materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Electrothermal mineralization of per- and polyfluoroalkyl substances for soil remediation

Abstract Per- and polyfluoroalkyl substances (PFAS) are persistent and bioaccumulative pollutants that can easily accumulate in soil, posing a threat to environment and human health. Current PFAS degradation processes often suffer from low efficiency, high energy and water consumption, or lack of generality. Here, we develop a rapid electrothermal mineralization (REM) process to remediate PFAS-contaminated soil. With environmentally compatible biochar as the conductive additive, the soil temperature increases to >1000 °C within seconds by current pulse input, converting PFAS to calcium fluoride with inherent calcium compounds in soil. This process is applicable for remediating various PFAS contaminants in soil, with high removal efficiencies ( >99%) and mineralization ratios ( >90%). While retaining soil particle size, composition, water infiltration rate, and cation exchange capacity, REM facilitates an increase of exchangeable nutrient supply and arthropod survival in soil, rendering it superior to the time-consuming calcination approach that severely degrades soil properties. REM is scaled up to remediate soil at two kilograms per batch and promising for large-scale, on-site soil remediation. Life-cycle assessment and techno-economic analysis demonstrate REM as an environmentally friendly and economic process, with a significant reduction of energy consumption, greenhouse gas emission, water consumption, and operation cost, when compared to existing soil remediation practices.

Science & Technology - Other Topics↗

DOE OSTI2026

Predicting Open Quantum Dynamics with Data-Informed Quantum-Classical Dynamics

We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be optimized to fit sparse and noisy data from local observations of an extensive open quantum system. We demonstrate the accuracy and efficiency of DIQCD for both experimental and simulated quantum devices. We show that DIQCD can predict entanglement dynamics of ultracold molecules (calcium fluoride) in optical tweezer arrays. DIQCD also successfully predicts carrier mobility in organic semiconductors (rubrene) with accuracy comparable to nearly exact numerical methods.

Lindblad equation↗

DOE OSTI2026

Denudation, solute export, landscape evolution modeling, and geographic information system data for the East River watershed, Colorado, USA (2020-2024)

This data package contains geographic information system (GIS) layers and tabular datasets associated with the study of lithologic controls on denudation, solute export, carbon-scaling relationships, and transient landscape evolution in the East River watershed near Crested Butte, Colorado, USA. The package includes GIS layers used to produce the Figure 2 map, including drainage, hillshade, lithology, sample locations, and basin polygons, together with comma-separated value (CSV) tables and matching CSV data dictionaries. One group of tables reports sample-level and catchment-level information for river-sediment samples analyzed for in situ-produced cosmogenic beryllium-10 (10Be), including sample names, outlet elevations, geographic coordinates, upstream drainage area, rock-type classes, production-rate scaling scheme, analyzed nuclide, catchment-averaged denudation rates, and associated lower and upper analytical uncertainties. Sample and catchment attributes provide the basis for comparing denudation rates across intrusive, shale, sedimentary, and mixed-lithology settings. A second group of tables reports supporting information for landscape-evolution modeling and the mapped geologic framework of the study area. Included files list parameter values and definitions for the two-phase landscape-evolution simulations, summarize full-domain model erosion fluxes and topographic metrics for different simulation configurations, provide a fixed-area carbon-model scaling table, and summarize mapped geologic units within the East River study domain, including geologic code, formation name, lithologic description, mapped area, and lithologic class grouping. Model outputs and geologic summaries support interpretation of transient landscape behavior and its relation to the mapped distribution of shale, intrusive, sedimentary, and surficial units. A third group of tables reports hydrologic and hydrochemical information used to quantify dissolved export from the watershed. Included files provide site-level values for drainage area, mean annual solute export, standard error of annual export, area-normalized solute yield, and equivalent weathering rate for five East River monitoring sites, along with metadata describing the number, sampling cadence, and date range of discharge records and partial and full total dissolved solids observations used in the solute-yield analyses. The package also contains a supplementary daily ion-load time series with daily mean discharge, discharge observation counts, dissolved concentrations, and daily loads for calcium, magnesium, sodium, potassium, chloride, sulfate, nitrate, fluoride, dissolved silica, charge-balance bicarbonate, and total dissolved solids. The package contains GIS files, comma-separated value files (.csv), CSV data dictionaries, a file-level metadata table, a package-tree text file, and a readme text file.

10Be↗

DOE OSTI2024

ENDF/B-VIII.1: Thermal Neutron Scattering Sublibrary

The thermal neutron scattering law (TSL) sublibrary aims to describe the interaction of incident neutrons at thermal or sub-thermal energies with different compound materials such fuels, moderators and special-purpose materials. In ENDF/B-VIII.1 there was a large number of new and updated TSL evaluations, including traditional moderators (light water, Beryllium metal, Beryllium Oxide, Calcium Hydride, plastics (Polystyrene and Lucite), graphite (reactor-grade and crystalline), anhydrous Hydrogen Fluoride, and heavy paraffinic oil); exotic moderators (Beryllium Carbide, Zirconium Hydride, Yttrium Hydride, Lithium-7 Hydride and Deuteride), FLiBe molten salt, structural materials and cladding (Silicon Carbide, Silicon Dioxide, Zirconium Carbide), fuels (Plutonium Dioxide, Uranium Carbide, Uranium metal, Uranium Nitride, Uranium Dioxide, Uranium Hydride), and special purpose materials. In ENDF/B-VIII.1 we also distribute alongside the evaluated files, a comma-separated file (CSV), named TSL_MAT_numbers.csv, which lists all evaluated files in the current release and their corresponding unique MAT number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Silver diamine fluoride differentially affects dentin and hypomineralized enamel permeabilities

OBJECTIVES: To investigate the physicochemical effect of silver diamine fluoride (SDF) by correlating permeability with mineral density and elemental composition of hypomineralized enamel and carious dentin. METHODS: Enamel and dentin from human carious primary teeth with and without SDF treatment in-vivo, and hypomineralized enamel from permanent molars with and without SDF treatment in-vitro were scanned using micro X-ray computed tomography. Spatial maps of biometals (calcium, zinc), phosphorus, and silver were generated using X-ray fluorescence microprobe. Permeabilities were computed using Porous Microstructure Analysis software. RESULTS: The intrinsic permeability of SDF-treated carious dentin was 14.3 % lower than untreated sound dentin (6.39e-15 ± 3.01e-15 m² vs 7.46e-15 ± 1.82e-15 m²; P < 0.0001), while untreated carious dentin was 98.4 % higher (1.48e-14 ± 7.11e-15 m²; P < 0.0001). SDF-treated and untreated transparent dentin showed similar reduced permeabilities (75.6 % and 78.4 % lower than untreated sound dentin, respectively; P = 0.93). Severely hypomineralized enamel showed permeability reaching 108.1 % of adjacent sound dentin (5.71e-15 ± 2.04e-15 m² vs 5.28e-15 ± 1.30e-15 m²; P = 0.1409) and was significantly higher than mildly hypomineralized enamel (1.39e-15 ± 1.04e-15 m²; P < 0.0001). SDF treatment did not significantly impact the permeability of severely hypomineralized enamel (12.4 % reduction; P = 0.07). Principal component regression identified Zn level as a significant effector of tissue permeabilities in carious primary teeth (P < 0.0001). SIGNIFICANCE: This study introduces a computational method to measure dental tissue permeability, and demonstrates that SDF significantly reduces permeability in carious dentin but not intact hypomineralized enamel. The study reveals biometal Zn localization can alter dentin and enamel permeabilities, providing new insights into pathobiological mechanisms underlying caries and hypomineralization.

Chou, Conrad↗