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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

Materials Engineering for High Performance and Durability Proton Exchange Membrane Water Electrolyzers

Proton exchange membrane water electrolyzers (PEMWEs) are expected to play a crucial role in the global green energy transition during the 21st century. They provide a versatile and sustainable solution for generating hydrogen with very high purity in combination with renewable energies, such as solar and wind. Despite their promise, PEMWEs face several critical problems, including high costs, performance limitations, and durability challenges, particularly at low iridium (Ir) loading on the anode. Advancing next-generation PEMWEs requires extensive work on materials engineering of all cell components, including the catalyst layer (CL), membrane, porous transport layer (PTL), bipolar plate (BPP), and gasket. This task must be performed with the complementary contribution of different modeling and characterization techniques. This review presents a critical perspective from academia, research centers, and industry, mapping main developments, remaining gaps, and strategic pathways to advance PEMWE technology. A focus is devoted to key aspects, such as operation at low Ir loading, membrane durability, multiscale transport layers, porous and non-porous flow fields, multiphysics modeling, and multipurpose characterization techniques, which are thoroughly discussed. By unifying these topics, this review provides readers with the essential knowledge to grasp current developments and tackle tomorrow's challenges in PEMWE engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

2-D moving mesh modeling of lithium dryout in open surface liquid metal flow applications

Liquid lithium displays increasing promise as a replacement for solid plasma facing components (PFCs) in fusion device applications. The Liquid Metal Infused Trench (LiMIT) system, developed at the University of Illinois (UIUC), has demonstrated how thermoelectric magnetohydrodynamics (TEMHD) can be harnessed to drive liquid lithium flow in an open surface PFC. However, in the highest heat flux applications, large local acceleration is created via TEMHD, and the sudden increase in velocity can cause the liquid level to expose the underlying solid, eliminating the protective benefits of the lithium. In order to study potential mitigation strategies, a 2-D COMSOL Multiphysics model was developed using the moving mesh module to capture free surface flow. The model depicts the development of the dryout phenomenon for 2 test cases – slow (1 cm/s) and medium (10 cm/s) flow in 5 mm deep trenches – including the liquid level reduction under the high heat flux and the pileup of slower flow both upstream and downstream of the heat stripe. The effectiveness of trench shaping dryout mitigation strategies is examined. For the slow flow case, it is shown that a 1.8 mm ledge placed under the heat stripe will stop dryout, and for the medium flow case, a 2.7 mm ledge is required to mitigate the effect. This model can be used to identify strategies for increasing the viable heat load for open surface liquid lithium PFCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bayesian calibration of irradiated graphite property models under high temperatures

Graphite under high temperatures and irradiation is central to advanced reactors. We develop a Bayesian calibration framework for graphite property models that explicitly represents model-data mismatch via a Gaussian-process discrepancy. The approach propagates uncertainty from parameters, experimental noise, and model form, with a hierarchical variance structure to capture group and cross-group noise. Using two predictive models across five grades (IG-110, NBG-18, PCEA, NBG-17, 2114) and four properties-irradiation-induced dimension change, creep, Young’s modulus change ratio, and coefficient of thermal expansion change ratio-we obtain average predictive-error reductions of 54%, 65%, 17%, and 17% when discrepancy is included. We illustrate engineering impact with a multiphysics model of a very-high-temperature reactor prismatic reflector brick, analyzing stresses under high fluence and temperature. Accounting for model discrepancy markedly improves predictive accuracy and provides a robust basis for reliable graphite component design in advanced reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Mechanistic definition and prediction of the mass exchange coefficient between rivers and hyporheic zones: The $α$ of two $Ω$s

Solute transport in interconnected rivers and hyporheic zones is typically modeled through dual-domain models where first-order solute mass transfer between the two domains, Ω R and Ω HZ , is represented by a coefficient α. The transient storage model (TSM) is an example of such an approach. In practice, α is determined by fitting the tails of solute tracer breakthrough curves using a TSM. This approach has led to ambiguity regarding α’s physical meaning and transferability. Here, in this work, we investigated the physical basis for α and tested it with virtual experiments through the fully coupled multiphysics model hyporheicFoam for the Ω R – Ω HZ system. hyporheicFoam explicitly simulated coupled flow and solute transport over a kilometer with centimeter-scale resolution. Model results were analyzed to calculate α following its theoretical definition directly. Using the determined α within a TSM enables accurate reproduction of solute transport, underscoring α’s physical relevance and precision.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Mathematical modeling of novel porous transport layer architectures for proton exchange membrane electrolysis cells

Thin foil based porous transport layers (PTLs) that contain highly structured pore arrays have shown promise as anode PTLs in proton exchange membrane electrolysis cells. These novel PTLs, fabricated with advanced manufacturing techniques, produce thin, tunable, multifunctional layers with reduced flow and interfacial resistances and high thermal and electric conductivities. To further optimize their design, it is important to understand their fundamental impact on the transport of protons, electrons, and liquid/vapor mixtures in the electrode. In this work, we develop a two-dimensional multiphysics model to simulate the coupled electrochemistry and multiphase transport in an electrolysis cell operated with the novel PTL architecture. The results show that larger pores improve access of water to the anode catalyst layer, which is beneficial for both the oxygen evolution reaction and membrane hydration. Larger pore sizes also improve oxygen gas transport from the catalyst layer, because generated oxygen gas is forced to travel in-plane through the anode catalyst layer until it reaches a pore opening that is connected to a channel. The discussed results confirm that the proposed thin foil based PTLs are fundamentally different from conventional PTLs, such as felts or layered meshes. The model developed in this work also provides generalizable insight into fundamental PEMEC phenomena, such as the competition between liquid and gas phase transport, membrane hydration and water management, and nonuniform electrochemical reactions, which are processes relevant to all PEMEC designs.

25 ENERGY STORAGE↗
DOE OSTI2021

Modeling the performance and faradaic efficiency of solid oxide electrolysis cells using doped barium zirconate perovskite electrolytes

Y-doped BaZrO 3 (BaZr 1 x Y x O 3 δ , or “BZY”), a proton-conducting ceramic featuring high bulk conductivity and good chemical stability, is a promising electrolyte material for solid oxide electrolysis cells. Further doping with Ce and/or Yb (creating materials “BCZY” and “BCZYYb”) can improve conductivity and sintering properties, but at significant penalty to cells’ faradaic efficiency (FE). Studies have proposed that reduction of lattice Ce can occur in the hydrogen electrode, which consumes some hydrogen produced by the hydrogen evolution reaction, leading to decreased FE. Despite studies suggesting this phenomenon, the mechanism is largely unknown. In this work, we developed a multiphysics model to study the transport of multiple defect species and the performance of BZY, BCZY, and BCZYYb, capturing the tradeoff between enhanced performance at the cost of FE for BCZY and BCZYYb electrolytes compared to BZY. We also found that increasing the water content of the anode gas supply lowers the current output of the cell but results in better FE. The model, which uses several parameters previously unavailable in the literature, was validated to experiments varying temperature, steam water content, and electrolyte material, as well as two performance metrics (performance curves and FE). Results verify and explain observed trends, informing future work on Ce-doped BZY electrolytes.

08 HYDROGEN↗
DOE OSTI2020

Impact of Grain Size on Performance Degradation of TREAT LEU

We argue that radiation damage induced degradation of thermal conductivity does not set a lower limit on fuel grain sizes for the low enriched uranium fuel design of the Transient Reactor Test Facility (TREAT). Earlier work reports that smaller grains cause a larger degradation of thermal conductivity than larger grains constraining the smallest feasible size of fuel grains. This work assesses TREAT’s transient performance in the presence of radiation damage. The difference between the two studies is in treating damaged and fresh graphite as serial (this work) or parallel (previous) heat resistors. We use a multiphysics model of TREAT fuel grains to compute the reduction in transient capability measured by the total deposited energy as a function of irradiation dose. We find that radiation damage has a negligible effect on energy deposition.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Numerical modelling of impact seismic sources using the stress glut theory

SUMMARY Meteorite impacts have proved to be a significant source of seismic signal on the Moon, and have now been recorded on Mars by InSight seismometers. Understanding how impacts produce seismic signal is key to the interpretation of this unique data, and to improve their identification in continuous seismic records. Here, we use the seismic Representation Theorem, and particularly the stress glut theory, to model the seismic motion resulting from impact cratering. The source is described by equivalent forces, some resulting from the impactor momentum transfer, and others from the stress glut, which represents the mechanical effect of plasticity and non linear processes in the source region. We condense these equivalent forces into a point-source with a time-varying single force and nine-component moment tensor. This analytical representation bridges the gap between the complex dynamics of crater formation, and the linear point-source representation classically used in seismology. Using the multiphysics modelling software HOSS, we develop a method to compute the stress glut of an impact, and the associated point-source from hypervelocity impact simulations. For a vertical and an oblique impact at 1000 m s−1, we show that the moment tensor presents a significant deviatoric component. Hence, the source is not an ideal isotropic explosion contrary to previous assumptions, and draws closer to a double couple for the oblique impact. The contribution of the point force to the seismic signal appears negligible. We verify this model by comparing two signals: (1) HOSS is coupled to SPECFEM3D to propagate the near-source signal elastically to remote seismic stations; (2) the point-source model derived from the stress-glut theory is used to generate displacements at the same distance. The comparison shows that the point-source model is accurately simulating the low-frequency impact seismic waveform, and its seismic moment is in trend with Lunar and Martian impact data. High-frequencies discrepancies exist, which are partly related to finite-source effects, but might be further explained by the difference in mathematical framework between classical seismology and HOSS’ numerical modelling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Temperature and Strain Sensing Characteristics of a 128° YX-Cut LiNbO 3 Rayleigh-Mode SAW Sensor From Room to Cryogenic Temperatures

Accurate, passive, and wireless monitoring of cryogenic hardware is essential for high-energy physics, space propulsion, and biomedical instrumentation. Here, this study quantifies the coupled temperature-strain behavior of Rayleigh-mode surface acoustic-wave (SAW) delay-line sensors fabricated on 128° YX-cut LiNbO 3 . A nonlinear finite element (FE) model incorporating Varshni-based elastic constants, higher-order thermal expansion, and temperature-dependent piezo- and dielectric coefficients was developed and validated experimentally between 280K and 80K. Free-standing (first test condition) and bonded/wired (second test condition) devices exhibited indistinguishable thermal responses; the average temperature coefficient of delay (TCD) in the critical cryogenic range from 130K down to 80K differed by only 0.15 ppm/K (0.32%), confirming that bonding-induced stress is negligible. Over 280-80K the measured TCD was 61.77 ppm/K, while the FE model predicted an equivalent temperature coefficient of frequency (TCF) of −62.74 ppm/K with an overall coefficient of determination R2 = 0.998. In the critical cryogenic interval 130-80K the TCD fell to 47.66 ppm/K, indicating improved thermal stability at low temperature. Controlled loading (0-300 με) revealed a strain coefficient of delay (SCD) that rises from 0.53 ± 0.02 ppm/με at 300K to 1.05 ± 0.02 ppm/με at 80K. This modest sensitivity confirms that, for temperature sensing, strain is a second-order perturbation above 135K but must be compensated at deeper cryogenic levels. Overall, this work establishes a predictive multiphysics model together with repeatable wired measurements that confirm the suitability of SAW sensors for temperature and strain monitoring in extreme cryogenic environments, while also providing a baseline for future wireless implementations.

25 ENERGY STORAGE↗
DOE OSTI2025

Models and Measurements Quantify Photon Recycling, Charge-Carrier Diffusion and Photon Scattering Contributions to Photoluminescence in InP Nanowire Arrays

Nanowire arrays present many unique advantages for solar-to-chemical energy conversion. One possible advantage is that photon recycling between neighboring nanowires has the potential to increase solar energy conversion efficiencies. Here, in this work, we explore three underlying mechanisms of optical and electronic coupling between neighboring nanowires─incident photon scattering, photon recycling, and charge-carrier transport from the photoexcited nanowire to the neighboring nanowire via the underlying substrate─using single nanowire-level microscopy and spectroscopy measurements. We present a comprehensive analysis of light absorption and emission of a single nanowire at open circuit, and subsequent re-absorption and re-emission by a neighboring nanowire. We developed a novel correlated single nanowire microspectroscopy and widefield imaging methodology to spatially resolve photon communication pathways between neighboring nanowires and selectively image re-emitted and reflected photons. We developed unique multiphysics models to couple wave optics and semiconductor photophysics to especially isolate contributions from photon recycling and electronic transport to photon emission from neighboring nanowires. By systematically varying the morphologies of the nanowires modeled, we identified pathways to maximize photon recycling between neighboring nanowires. We concluded that the measured photoluminescence is more strongly influenced by the diffusion of charge carriers as compared to photon recycling in materials with moderate-to-large charge-carrier mobilities (>10 cm 2 V –1 s –1 ), and that photon recycling dictates photoluminescence intensity only when the charge-carrier mobility is low (<1 cm 2 V –1 s –1 ). The experimental and simulation platforms developed herein for photon management strategies can be leveraged by the semiconductor photocatalysis community to enhance solar-to-chemical conversion efficiencies in semiconductor nanowire arrays.

25 ENERGY STORAGE↗
DOE OSTI2020

High-Performance Solid-State Lithium-Ion Battery with Mixed 2D and 3D Electrodes

It is well established that the miniaturization of batteries has not kept pace with the miniaturization of electronics. Three-dimensional (3D) batteries, which were developed with the intent of improving microbattery performance, have had limited success because of fabrication challenges and material constraints. Solid-state, 3D batteries have been particularly susceptible to these shortcomings. In this paper we demonstrate that the incorporation of a high conductivity, solid electrolyte is the key to achieving a non-planar solid-state battery with high areal-capacity and high power-density. The model, 2.5D platform used in this study is a modification of the more typical 3D configuration in that it is comprised of a cathode array of pillars (3D) and a planar (2D) anode. This 2.5D geometry exploits the use of a high conductivity, ionogel electrolyte (10 -3 S cm -1 ) which interpenetrates the 3D electrode array. The 2.5D battery offers high areal energy densities from the post array while the high-conductivity, solid electrolyte enables high power densities (3.7 mWh cm -2 at 2.8 mW cm -2 ). Here, the reported solid-state 2.5D device exceeds the energy and power densities of any 3D solid-state system and the derived multiphysics model provides guidance for achieving significantly higher energy and power densities.

2.5D batteries↗
DOE OSTI2023

MODELING AND OPTIMIZATION OF A PCM-BASED OCEAN THERMAL ENERGY HARVESTER FOR POWERING UNMANNED UNDERWATER VEHICLES

As oceans cover over 70% of the planet’s surface, they represent a large reservoir of resources that remained vastly untapped. Uncrewed Underwater Vehicles (UUVs) are becoming key technology for ocean exploration. Ocean thermal gradient is a permanent and reliable energy source that can be used to power UUVs using phase change material (PCM)-based thermal engines. However, the main drawback of this technology is its low conversion efficiency. When using PCM-based thermal engines to power UUVs, there are different energy conversion stages, thermal-hydraulic, hydraulic-kinetic, kinetic-electrical, dependent of a wide variety of parameters. Thus, optimization of the overall energy conversion is still a challenge for powering the increasing energy demanding UUVs for long missions. The goal of this study is to propose a PCM-based ocean thermal energy harvesting system for powering the Solo II float. Using the ocean thermal energy reduces the cost for battery replacement and expands the float’s mission time. For this purpose, we developed a multiphysics model for a system consisting of thermal material, hydraulic, and electrical systems. This system is designed to provide the electrical power needed for the instruments aboard the underwater vehicle. The models of the hydraulic and the electric systems are implemented in MATLAB-Simulink/Simscape environment. The final model developed can provide 13.66 kJ of electrical energy, which is more than 1.5 times the energy requirement per cycle for the SOLO II float.

Ouro-Koura, Habilou↗
DOE OSTI2021

Structured large-pore foams improve thermal performance of LiMIT-style liquid lithium PFC

As magnetically confined fusion devices improve, the conditions at the walls become increasingly intense. Plasma facing components (PFCs) must withstand these extreme heat and particle loads without damage or degradation. Liquid lithium PFCs are known to be quite resilient, and the presence of lithium also serves to improve plasma properties. The liquid metal infused trench (LiMIT) concept is an open surface liquid lithium PFC design that has been tested extensively at the University of Illinois and in fusion devices around the world. LiMIT utilizes thermoelectric magnetohydrodynamics (TEMHD) to passively drive liquid lithium flow. This work demonstrates an extension of the LiMIT trench geometry to three dimensions. Additively manufactured large pore metallic foams maintain TEMHD drive while drastically improving heat flux handling and resistance to lithium dryout, a phenomenon where locally high TEMHD forces depresses the lithium level and exposes underlying solid structure. COMSOL multiphysics modeling of the system yields insight into the forces at play in dryout development, and shows the 3D structures can eliminate dryout. Here, low heat proof-of-concept experimental testing of the system matches computational results, and high heat flux electron beam tests more than double the proven operational range of a LiMIT-style PFC, to 6.8 MW m –2 , with no indications of dryout or impending damage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Coupled CVD and Float Zone Reactor for Lower Cost, Higher Efficiency Si Boules (Final Technical Report)

This project modeled a new type of photovoltaic (PV) Si production reactor with the promise to reduce the cost, increase the efficiency, and reduce the energy required to manufacture Si wafers. The production of photovoltaic (PV) grade Si is well established, based on the pulling of single crystalline Si boules from polycrystalline Si created from trichlorosilane using the Siemens process. However, these processes are very energy intensive, and manufacturing of PV Si occurs almost entirely in China. To disrupt this paradigm and on-shore production of this critical material and provide benefits to the public, a substantial technological leap is required to move past incumbent technology. This study evaluated a new float zone chemical vapor deposition (Fz-CVD) concept in which trichlorosilane (TCS), the feedstock for polysilicon in the Siemens process, is injected directly into a float zone crystallizer to continuously deposit the feed rod for the boule pulling process through a combination of multiphysics modeling and technoeconomic analysis.

14 SOLAR ENERGY↗
DOE OSTI2022

Fundamental Investigations into the Properties and Performance of Advanced Materials

Intelligent engineering designs require an accurate understanding of material behavior, since any uncertainties or gaps in knowledge must be counterbalanced with heightened factors of safety, leading to overdesign. Therefore, building better structures and pushing the performance of new components requires an improved understanding of the thermomechanical response of advanced materials under service conditions. This dissertation provides fundamental investigations of several advanced materials: thermoset polymers, a common matrix material for fiber-reinforced composites and nanocomposites; aluminum alloy 7075-T6 (AA7075-T6), a high-performance aerospace material; and ceramic matrix composites (CMCs), an advanced composite for extreme-temperature applications. To understand matrix interactions with various interfaces and nanoinclusions at their fundamental scale, the properties of thermoset polymers are studied at the atomistic scale. An improved proximity-based molecular dynamics (MD) technique for modeling the crosslinking of thermoset polymers is carefully established, enabling realistic curing simulations through its ability to dynamically and probabilistically perform complex topology transformations. The proximity-based MD curing methodology is then used to explore damage initiation and the local anisotropic evolution of mechanical properties in thermoset polymers under uniaxial tension with an emphasis on changes in stiffness through a series of tensile loading, unloading, and reloading experiments. Aluminum alloys in aerospace applications often require a fatigue life of over 109 cycles, which is well over ii the number of cycles that can be practically tested using conventional fatigue testing equipment. In order to study these high-life regimes, a detailed ultrasonic cycle fatigue study is presented for AA7075-T6 under fully reversed tension-compression loading. The geometric sensitivity, frequency effects, size effects, surface roughness effects, and the corresponding failure mechanisms for ultrasonic fatigue across different fatigue regimes are investigated. Finally, because CMCs are utilized in extreme environments, oxidation plays an important role in their degradation. A multiphysics modeling methodology is thus developed to address the complex coupling between oxidation, mechanical stress, and oxygen diffusion in heterogeneous carbon fiber-reinforced CMC microstructures.

Schichtel, Jacob J.↗
DOE OSTI2024

Development of a Computational Framework for Multiphysics Multiphase Species Tracking using NEAMS Tools

This report implements a high-fidelity multiphysics modeling framework using the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program tools to track isotopic species in Molten Salt Reactors (MSRs), with a specific focus on the 91-depletion chain within the Molten Salt Reactor Experiment (MSRE). The model integrates neutronics, thermal-hydraulics, depletion, and thermochemistry to simulate the production, transport, and phase transitions of isotopes under steady-state and transient conditions. The main findings reveal that isotopes such as bromine-91 largely remain in the liquid phase, while others, including krypton-91and yttrium-91, transition to the gas phase, significantly influencing the reactor’s radiological source term. The study also shows that during transients, like a reactivity insertion transient, rapid void formation and the expansion of the liquid-gas interface led to substantial transfers of dissolved isotopes into the gas phase, altering isotope distribution and largely increasing the source term in the off-gas system. Additionally, the research highlights that short-lived isotopes dominate the initial off-gas response during transients, while longer-lived isotopes determine the equilibrium state, underscoring the necessity of dynamic simulations for accurate species tracking and reactor safety analysis. The developed methodology will be applied in the future to the tracking of a larger number of species and introduce other species tracking mechanisms, such as deposition and plating.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Molten Halide Salt Surface Tension: Methods and Correlations

Here, this paper reviews various methods for studying surface tension and their applicability to fluoride and chloride molten salt systems, including a comparison of benefits and drawbacks. Such a comparison aids in experiment design based on desired factors such as scale, accuracy, and repeatability. A detailed review is presented for existing literature data regarding the surface tension of molten fluoride and chloride salts. These reference data were compiled and analyzed to determine cross-validated correlation equations for several alkali and alkaline earth fluoride and chloride salts as functions of temperature. These correlations are necessary for reliable multiphysics modeling approaches as well as accurate design and analysis of multiphase molten salt phenomena such as gas sparging and bubble formation/transport. This analysis supports the development of the thermophysical arm of the Molten Salt Thermal Properties Database (MSTDB-TP) managed by Oak Ridge National Laboratory.

Chloride↗