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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Influence of Alkyl Spacers and Molecular Weight on the Charge Transport and Storage Properties of Oxy‐Bithiophene‐Based Conjugated Polymers

Conjugated polymers (CPs) with polar side chains can conduct electronic and ionic charges simultaneously, making them promising for bioelectronics, electrocatalysis and energy storage. Recent work showed that adding alkyl spacers between CP backbones and polar side chains improved electronic charge carrier mobility, reduced swelling and enhanced stability, without compromising ion transport. However, how alkyl spacers impact polymer backbone conformation and, subsequently, electronic properties remain unclear. In this work, we design two oxy-bithiophene-based CP series, each featuring progressively extended alkyl spacer lengths and two distinct molecular weight (MW) distributions. Using operando characterisations, we evaluate the (spectro)electrochemical and swelling properties of the polymer thin films, and their performance in organic field-effect transistors and organic electrochemical transistors. Surprisingly, alkyl spacers negatively impact the hole mobility of our polymers, with higher MW amplifying this effect. Using molecular dynamics simulations, we show that it is thermodynamically favourable for adjacent non-polar alkyl spacers to aggregate in polar electrolytes, leading to backbone twisting. Further spectroscopic measurements corroborate this prediction. Our findings demonstrate the active interactions between side chain structure, MW and electrolyte/solvent polarity in influencing polymer performance, underscoring the importance of considering solvation environment effects on polymer conformation when designing new mixed conducting CPs for electrochemical applications.

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

Electron transport in a tokamak scrape-off layer: impact of toroidal nonuniformities of divertor targets

An analysis of electron dynamics is carried out in the tokamak scrape-off layer (SOL) region. Small non-axisymmetric perturbations of the divertor target sheath potential affect electron drift orbits in the SOL and may lead to non-ambipolar electron radial transport. The resulting rates of electron convection, diffusion, and mobility are calculated analytically, and the analytic results are compared with direct numerical simulations of electron drift orbits. The proposed mechanism of non-ambipolar electron transport may be relevant to the sustainment of the SOL plasma quasi-neutrality in the ‘heuristic’ model of the SOL width (Eich et al 2011 Phys. Rev. Lett. 107 215001).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Impacts of vacancy-induced polarization and distortion on diffusion in Solid Electrolyte Li 3 OCl

We report that Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li + concentrations in Li 3 OCl using ab initio molecular dynamics simulations. The simulations accurately capture the complex interactions between Li + vacancies (V$^'_{Li}$), the dominant mobile species in Li 3 OCl. The V$^'_{Li}$ polarize and distort the host lattice, inducing additional non-vacancy-mediated diffusion mechanisms and correlated diffusion events that reduce the activation energy barrier at concentrations as low as 1.5% V$^'_{Li}$. Our analyses of discretized diffusion events in both space and time illustrate the critical interplay between correlated dynamics, polarization and local distortion in promoting ionic conductivity in Li 3 OCl.

25 ENERGY STORAGE↗
DOE OSTI2022

Radiation-Hardened GaN HEMT and Cell Design, Modeling, and Fabrication for Nuclear Instrumentation Applications

Recent advances in nuclear power generation technologies show great promise for efficient, safe generation of carbon-free power in the near future. Consequently, many new generation reactor designs are being pursued by government and industry groups, including both fission- and fusion-based technologies. Radiation- and temperature-tolerant sensor technology continues to advance, yet development of the electronics/instrumentation technologies suitable for these environments have fallen behind. Industry has adequately addressed harsh environment electronics needs for low earth orbit satellites, but the much more extreme conditions associated with electronics placed near or in a reactor core remain unaddressed. This project investigates the use of gallium nitride (GaN) circuit technology to address the unique needs for sensor interface electronics and communications in reactor environments. This report provides a summary of the first year’s project activities related to developing and optimizing devices and circuits for this GaN high electronic mobility transistor (HEMT) process. Activities reported include multiple analog and digital circuit designs simulated using custom Verilog-A models generated from measured GaN devices fabricated in the target process. Digital circuit designs included fundamental logic circuits such as an inverter, NAND, NOR, AND and OR gates, as well as a 5-stage ring oscillator. Each design was simulated using an open-source SPICE simulator, and an integrated circuit layout was produced of each design for use in future fabrication. Analog circuit designs focused on the fundamental building blocks to be used to construct sensor interface and communications circuits. These included current mirrors, matched differential pairs, and a Gilbert cell mixer design, each with an associated integrated circuit layout. Layout tools used for these designs included two open-source packages—KLayout and Magic—which were customized for specific use with the OSU GaN process layers. Design rules and preliminary device extraction capabilities were built for the Magic tool to enable device extraction and subsequent netlist generation for SPICE simulation. Finally, future research directions for year two are summarized. When the year-two directions are implemented, the project will be in position to advance the state of the art in electronics for near- or in-reactor sensor interfacing and communications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Core Modeling & Decision Support Capabilities: FASTSim, RouteE, T3CO & OpenPATH

These are the slides on NREL's Core Modeling and Decision Support Capabilities project for presentation at the 2023 Annual Merit Review for the U.S. Department of Energy, Vehicle Technologies Office. The project is funded by the Energy-Efficient Mobility Systems program to support four core tools: the Future Automotive Systems Technology Simulator (FASTSim), the Route Energy Prediction Model (RouteE), the Transportation Technology Total Cost of Ownership (T3CO) tool, and the Open Platform for Agile Trip Heuristics (OpenPATH).

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Subsetted model output for static variables from a LASSO-CACTI WRF simulation

Static model output from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables on the raw, model eta and soil levels. The variables in this file are ones that do not change during a simulation, such as the terrain height and map-scale factors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Subsetted model output for aerosol-related variables from a LASSO-CACTI WRF simulation

Aerosol-related model output from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. This version of the output is a collection of variables subsetted from the raw WRF output to reduce the file overhead for users not needing the full raw dataset. The subset files are in netCDF format with the height-based variables on the raw, model eta levels. The aerosol properties are consistent with the Thompson aerosol-aware cloud microphysics scheme where the simulated aerosol are proxies for representative “water friendly” and “ice friendly” aerosol.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Mobility of twinning dislocations in copper up to supersonic speeds

Understanding the mobility of twinning dislocations is important for multiscale modeling of crystal plasticity, especially at high strain rates, where such dislocations may reach transonic or supersonic speeds. Here, we used molecular dynamics simulations to investigate the relationship between dislocation velocity and the applied resolved shear stress of an edge twinning dislocation in copper up to supersonic speeds. The twinning dislocation mobility relation is composed of two branches separated by a band of forbidden velocities. The lower velocity branch is limited by the first transverse sound speed ~2000 m/s while the upper branch stretches from ~3500 m/s in the transonic regime to supersonic velocities. Twinning dislocations cannot undergo uniform steady-state motion at velocities within the forbidden band. Our simulation results also reveal that edge twinning dislocation motion in copper is kink-mediated. We discuss the implications of our findings for the motion of twins, twinning dislocations, and twinning dislocation kinks in copper.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase Transition and Liquid-like Superionic Conduction in Ag 2 S

Superionic conductivity in certain polymorphs of Ag 2 S has inspired numerous concepts for materials applications, but the relationship between the structure and the mobility of silver ions remains poorly explored. In this paper, we report ab initio molecular dynamics simulations for low- (acanthite) and high-temperature (argentite) Ag 2 S polymorphs that reveal the dynamical processes, giving rise to the superionic behavior in the latter. Similarities between their sulfur sublattices enable simulations of silver ion diffusivities and pathways on essentially an equal footing. For the higher temperature polymorph, calculated temperature-dependent mean square displacements and activation energies by the nudged elastic band method show good correspondence with expectations from the experiment. In the superionic state, silver atoms diffuse in a liquid-like behavior with no preferred diffusion pathways, within the relatively stable body-centered cubic sulfur framework. Conversely, conduction in acanthite appears to depend more on the mobilities of electronic charge carriers.

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

Double Paddle‐Wheel Enhanced Sodium Ion Conduction in an Antiperovskite Solid Electrolyte

Abstract Antiperovskite structure compounds (X 3 AB, where X is an alkali cation and A and B are anions) have the potential for highly correlated motion between the cation and a cluster anion on the A or B site. This so‐called “paddle‐wheel” mechanism may be the basis for enhanced cation mobility in solid electrolytes. Through combined experiments and modeling, the first instance of a double paddle‐wheel mechanism, leading to fast sodium ion conduction in the antiperovskite Na 3− x O 1− x (NH 2 ) x (BH 4 ), is shown. As the concentration of amide (NH 2 − ) cluster anions is increased, large positive deviations in ionic conductivity above that predicted from a vacancy diffusion model are observed. Using electrochemical impedance spectroscopy, powder X‐ray diffraction, synchrotron X‐ray diffraction, neutron diffraction, ab initio molecular dynamics simulations, and NMR, the cluster anion rotational dynamics are characterized and it is found that cation mobility is influenced by the rotation of both NH 2 − and BH 4 − species, resulting in sodium ion conductivity a factor of 10 2 higher at x = 1 than expected for the vacancy mechanism alone. Generalization of this phenomenon to other compounds could accelerate fast ion conductor exploration and design.

25 ENERGY STORAGE↗
DOE OSTI2022

Sand Migration Simulation during Gas Production from Gas Hydrate Reservoir at Kuparuk 7–11–12 site in the Prodhoe Bay Unit, Alaska

Uncontrolled sand production impedes continuous gas production from a hydrate reservoir as observed in the past field-scale gas production tests. Sand mobilization is strongly linked with sediment deformation and high pressure gradient. Sand production occurs when the mobilized sands reach the well. Throughout gas production from a hydrate reservoir, because of hydrate dissociation, deformation and pressure gradient change both in time and space. Therefore, it is necessary to consider the entire process to identify where sand is likely mobilized and how much mobilized sand could reach the well. Here, this study utilizes a coupled thermal, hydrological, chemical, and mechanical (thermo-hydro-chemo-mechanical) sand migration model to simulate a year long gas production from the hydrate reservoir at the Kuparuk 7–11–12 site in the Prodhoe Bay Unit, Alaska. It is found that sand would mainly come from the lower portion of the production zone where faster hydrate dissociation occurs. The relatively faster hydrate dissociation coupled with the fact that hydrate-bearing sediments and hydrate-free sediments have similar stiffness but different strengths causes complex stress transfer, which results in excessive shear deformation when the upper portion of the production zone starts to dissociate. This is evident not only near the well but also away from the well, leading to a large amount of sand mobilization. Another focus of the modeling study is evaluation of the effect of sand migration on gas production. The comparison of two extreme cases–with sandscreen and without sandscreen–suggests that migrated and settled solids around a sand control device can prevent pressure drop across the near-wellbore zone and lead to reduction of the gas production rate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Charge Transport in Twisted Organic Semiconductor Crystals of Modulated Pitch

Many molecular crystals (approximately one third) grow as twisted, helicoidal ribbons from the melt, and this preponderance is even higher in restricted classes of materials, for instance, charge-transfer complexes. Previously, twisted crystallites of such complexes present an increase in carrier mobilities. In this paper, the effect of twisting on charge mobility is better analyzed for a monocomponent organic semiconductor, 2,5-bis(3-dodecyl-2-thienyl)-thiazolo[5,4-d]thiazole (BDT), that forms twisted crystals with varied helicoidal pitches and makes possible a correlation of twist strength with carrier mobility. Films are analyzed by X-ray scattering and Mueller matrix polarimetry to characterize the microscale organization of the polycrystalline ensembles. Carrier mobilities of organic field-effect transistors are five times higher when the crystals are grown with the smallest pitches (most twisted), compared to those with the largest pitches, along the fiber elongation direction. A tenfold increase is observed along the perpendicular direction. Simulation of electrical potential based on scanning electron microscopy images and density functional theory suggests that the twisting-enhanced mobility is mainly controlled by the fiber organization in the film. A greater number of tightly packed twisted fibers separated by numerous smaller gaps permit better charge transport over the film surface compared to fewer big crystallites separated by larger gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Raw WRF model output files from a LASSO-CACTI simulation

The raw model output from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. The raw model output is in netCDF format as output by the WRF model, i.e., the “wrfout” files, with the files renamed for archival purposes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

WRF restart files for a LASSO-CACTI simulation

The restart files from a Weather Research and Forecasting (WRF) simulation from the Large-Eddy Simulation (LES) Atmospheric Radiation Measurement (ARM) Symbiotic Simulation and Observation (LASSO) deep-convection scenario for the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. The LASSO-CACTI simulations span grid spacings from 7.5 km to 100 m through the use of four nested domains, labeled d1 through d4. Restarts are available for the LES domains, i.e., d3 and d4. The simulations are of convection near the Sierras de Córdoba mountain range, roughly centered on the ARM Mobile Facility. More information can be found at https://www.arm.gov/capabilities/modeling/lasso. The restart files are output every 30 minutes in netCDF format as output by the WRF model, i.e., the “wrfrst” files, with the files renamed for archival purposes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Development of interatomic potential and effect of ordering on defect properties in CrMnV

Developing materials that can withstand extreme environments, such as high radiation doses and elevated temperatures, is crucial for next-generation particle accelerators, including the 2.4 MW Long-Baseline Neutrino Facility. High-Entropy Alloys have emerged as promising candidates for beam window materials due to their superior mechanical strength, corrosion resistance, and radiation tolerance. In this study, we focus on the Cr–Mn–V alloy system, developing and employing machine-learning interatomic potentials (MLIPs) to investigate the formation of an ordered phase and its influence on defect properties. Using hybrid Monte Carlo-Molecular Dynamics simulations, we observe the formation of a B2-ordered phase at lower temperatures, consistent with Density Functional Theory (DFT) predictions. Ordered structures display a bimodal distribution of migration energies and reduced mean square displacement values, indicating suppressed vacancy diffusion. Our results also show that the migration energy barrier varies based on the atomic species, with Mn and V exhibiting the highest and lowest average barriers, respectively. These findings suggest that atomic ordering inhibits defect mobility, potentially enhancing the radiation resistance of CrMnV alloys. The validated MLIP provides a reliable framework for simulations that are faster than traditional DFT while maintaining the accuracy required to study defect and ordering properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The potential for New Mexico basalts to sequester CO 2 with a focus on critical element mobility

This study evaluates the potential of New Mexico basaltic rocks and mafic mine waste for CO₂ sequestration via mineral carbonation. Batch experiments up to 200 days at 40°C simulated CO₂-bearing fluid interactions with various crushed basaltic materials at different grain sizes. Results showed that 70–80% of injected CO₂ was mineralized, with the finest grain sizes showing the most rapid and effective drawdown. The experiments also assessed the mobility of critical metals (Cu, Ni, Zn, Co), revealing trends tied to mineral dissolution and secondary mineral formation. The findings support the dual potential of mine waste for CO₂ sequestration and critical element recovery, informing future carbon capture and resource upcycling strategies.

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

Increasing thermostability of the key photorespiratory enzyme glycerate 3‐kinase by structure‐based recombination

As global temperatures rise, improving crop yields will require enhancing the thermotolerance of crops. One approach for improving thermotolerance is using bioengineering to increase the thermostability of enzymes catalysing essential biological processes. Photorespiration is an essential recycling process in plants that is integral to photosynthesis and crop growth. The enzymes of photorespiration are targets for enhancing plant thermotolerance as this pathway limits carbon fixation at elevated temperatures. We explored the effects of temperature on the activity of the photorespiratory enzyme glycerate kinase (GLYK) from various organisms and the homologue from the thermophilic alga Cyanidioschyzon merolae was more thermotolerant than those from mesophilic plants, including Arabidopsis thaliana. To understand enzyme features underlying the thermotolerance of C. merolae GLYK (CmGLYK), we performed molecular dynamics simulations using AlphaFold-predicted structures, which revealed greater movement of loop regions of mesophilic plant GLYKs at higher temperatures compared to CmGLYK. Based on these simulations, hybrid proteins were produced and analysed. These hybrid enzymes contained loop regions from CmGLYK replacing the most mobile corresponding loops of AtGLYK. Two of these hybrid enzymes had enhanced thermostability, with melting temperatures increased by 6 °C. One hybrid with three grafted loops maintained higher activity at elevated temperatures. Whilst this hybrid enzyme exhibited enhanced thermostability and a similar Km for ATP compared to AtGLYK, its Km for glycerate increased threefold. This study demonstrates that molecular dynamics simulation-guided structure-based recombination offers a promising strategy for enhancing the thermostability of other plant enzymes with possible application to increasing the thermotolerance of plants under warming climates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

High-Resolution Simulations of Geological CO 2 Injection: Application to the SPE11 Benchmark

Geological carbon sequestration (GCS) will play a critical role in decarbonization and in facilitating the transition to clean energy systems. Because CO 2 is highly mobile, ensuring its safe and permanent injection into subsurface geological formations involves monitoring over larger spatial domains and longer time periods than is typical for hydrocarbon reservoirs. This can benefit from simulation tools capable of modeling key CO 2 trapping mechanisms, particularly those optimized for speed and scalability on high-performance computing systems. Using isothermal versions of the SPE11B and SPE11C benchmark cases, we conduct a mesh refinement study simulating CO 2 injection into kilometer-scale rock formations at centimeter resolution with the GEOS open-source simulation framework. We focus on how mesh refinement improves the accuracy of convective mixing in both 2D and 3D simulations. The computational costs associated with achieving a converged solution highlight the need for predictive upscaling techniques. A systematic performance scaling analysis—including both central processing unit (CPU) and graphics processing unit (GPU) architectures—complements the “Results” section.

Geosciences↗