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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Molecular models for creep in oriented polyethylene fibers

Highly oriented and crystalline polyetheylene (PE) fibers have a large failure stress under rapid tensile loading but exhibit significant creep at much smaller stresses that limits applications. A possible mechanism is slip of chains due to stress-enhanced, thermally activated nucleation of dislocations at chain ends in crystalline regions. Molecular dynamics simulations are used to parameterize a Frenkel–Kontorova model that provides analytic expressions for the limiting stress and activation energy for dislocation nucleation as a function of stress. Results from four commonly used hydrocarbon potentials are compared to show that the qualitative behavior is robust and estimate quantitative uncertainties. In all cases, the results can be described by an Eyring model with values of the zero-stress activation energy Ea0≈1.5 eV and activation volume V* ≈ 45 Å3 that are consistent with the experimental results for increasingly crystalline materials. The limiting yield stress is ∼8 GPa. These results suggest that activated dislocation nucleation at chain ends is an important mechanism for creep in highly oriented PE fibers.

O’Connor, Thomas C. (ORCID:0000000293930295)↗
DOE OSTI2021

A reactive flow model for the 3,3'-diamino-4,4'-azoxyfurazan based plastic bonded explosive (PBX 9701)

Here, this paper describes the calibration of the Arrhenius Wescott–Stewart–Davis (AWSD) reactive flow model for the recently developed high explosive PBX 9701, which consists of 97% 3,3'-diamino-4,4'-azoxyfurazan (DAAF) and 3% FK-800 binder by weight. DAAF-based explosive formulations have several desirable qualities as they are relatively insensitive to non-shock insults but have higher performance than triaminotrinitrobenzene based formulations. Equations of state for the explosive reactants and products are calibrated using a combination of existing and new experimental data and theoretical calculations. The AWSD rate law calibration utilizes both one-dimensional shock-to-detonation and multidimensional rate stick experiments to capture the shock initiation and propagating detonation regimes. Validation of the calibrated model is demonstrated through comparison with recent gas-gun experiments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Fluid modeling of low-temperature plasmas

Fluid models are essential for understanding and predicting low-temperature plasma (LTP) behavior in various scientific and industrial settings. This paper provides an introductory tutorial on fluid modeling of LTPs, covering model formulation, implementation, and computational simulations. The tutorial focuses on five main components of the formulation of LTP fluid models: fluid flow, energy, chemistry, electromagnetism, and material properties, as well as in essential aspects of model implementations, including multiscale phenomena, multiphysics coupling, and numerical convergence. Designed for students and early-career researchers, this work offers a practical foundation for developing and using fluid models, from in-house computational codes to commercial software, bridging fundamental theory with real-world applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Validation of a Hybrid Domain Overlapping Coupling Between SAM and CFD Against the TALL-3D Transients

The System Thermal Hydraulics (STH) code SAM has been coupled to the Computational Fluid Dynamics (CFD) code Simcenter STAR-CCM+ utilizing a hybrid domain overlapping method with an explicit coupling in time. The coupling aims to extend the STH code’s applicability to scenarios where local momentum and energy transfers are important yet difficult for STH codes to capture, such as three-dimensional (3D) mixing. The coupling method’s numerical stability was verified in the past against two closed-loop configurations, and it was validated against a double T-junction experiment with 3D scalar mixing. In the present work, the coupling method is validated against the TALL-3D STH/CFD coupling benchmark facility. TALL-3D is a three-legged, liquid-metal facility with a large, pool-type enclosure (test section) that exhibits 3D flow effects to be modeled by a CFD code. The rest of the system exhibits approximately 1D behavior well-predicted by an STH code. First, the present STAR-CCM+ CFD model of the 3D test section is validated against experimental data. Then, the SAM-STARCCM+ coupled model is validated against six different TALL-3D steady states, including SAM standalone model results for comparison. Lastly, the SAM-STARCCM+ coupled model is validated against two TALL-3D transients, one exhibiting flow reversal in the test section and one exhibiting nonlinear, Limit Cycle Oscillations (LCO). For the first transient, the SAM-STARCCM+ coupled model properly predicts an increase in the test section’s inlet temperature during flow reversal, and this is not predicted by the SAM standalone model. Following flow reversal, the SAM-STARCCM+ coupled model better-predicts the initial flow recovery and following oscillations as the system approaches a final natural circulation state. For the second transient, no true final steady state is observed due to LCO. Neither the SAM-STARCCM+ coupled model nor the SAM standalone model can perfectly capture the experiment’s changing oscillation frequency during the transient. However, the SAM-STARCCM+ coupled model does reproduce the oscillatory feedback observed in the system. This is a significant achievement as the SAM-STARCCM+ coupled model only uses an explicit coupling in time, as opposed to a semi-implicit coupling. In comparison, previous STH/CFD coupling efforts of the TALL-3D facility required semi-implicit coupling to obtain similar results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Application of a Machine Learning Algorithm in Generating an Evapotranspiration Data Product From Coupled Thermal Infrared and Microwave Satellite Observations

Land surface evapotranspiration (ET) is one of the main energy sources for atmospheric dynamics and a critical component of the local, regional, and global water cycles. Consequently, accurate measurement or estimation of ET is one of the most active topics in hydro-climatology research. With massive and spatially distributed observational data sets of land surface properties and environmental conditions being collected from the ground, airborne or space-borne platforms daily over the past few decades, many research teams have started to use big data science to advance the ET estimation methods. The Geostationary satellite Evapotranspiration and Drought (GET-D) product system was developed at the National Oceanic and Atmospheric Administration (NOAA) in 2016 to generate daily ET and drought maps operationally. The primary inputs of the current GET-D system are the thermal infrared (TIR) observations from NOAA GOES satellite series. Because of the cloud contamination to the TIR observations, the spatial coverage of the daily GET-D ET product has been severely impacted. Based on the most recent advances, we have tested a machine learning algorithm to estimate all-weather land surface temperature (LST) from TIR and microwave (MW) combined satellite observations. With the regression tree machine learning approach, we can combine the high accuracy and high spatial resolution of GOES TIR data with the better spatial coverage of passive microwave observations and LST simulations from a land surface model (LSM). The regression tree model combines the three LST data sources for both clear and cloudy days, which enables the GET-D system to derive an all-weather ET product. This paper reports how the all-weather LST and ET are generated in the upgraded GET-D system and provides an evaluation of these LST and ET estimates with ground measurements. The results demonstrate that the regression tree machine learning method is feasible and effective for generating daily ET under all weather conditions with satisfactory accuracy from the big volume of satellite observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Computational Fluid Dynamic Study on Polymer Heat Exchangers

Polymer heat exchangers have been developed for the applications involving weight restrictions or chemical compatibility and fouling issues owing to the low density, anticorrosive properties, and low thermal expansion of polymers. Recently development of additive manufacturing also brings new opportunities to make polymer heat exchangers with desired design that was hard to realize before. However, due to the lower thermal conductivity polymer composite, the overall heat transfer performance is still a challenge in the polymer heat exchanger technology. In present work, a computational fluid dynamic (CFD) model has been developed to study the overall heat transfer performance of additively manufactured polymer heat exchangers. The CFD results offer an insight of fluid flow and temperature distribution in the polymer heat exchangers. This study provides a guidance not only on the polymer material selection but also on the design of polymer heat exchangers. The conclusions will be helpful to design a polymer heat exchanger whose overall heat transfer performance is comparable to a metal heat exchanger.

Zhang, Mingkan↗
DOE OSTI2022

Simulation of 15% and 50% Thermal Power Dispatch to an Industrial Facility Using a Flexible Generic Full-Scope Pressurized Water Reactor Plant Simulator

Nuclear power plants in the United States are increasingly challenged to compete in wholesale electricity markets due to the low electricity costs and increasingly dynamic grid conditions from competing generation sources. An alternative market for nuclear power is industrial facilities that can use the thermal and/or electrical power generated by a nuclear power plant to offset the economic losses incurred by electricity market challenges. A generic pressurized water reactor (PWR) simulator was used to show the results of a basic design for a generic thermal power extraction system and tests were run using a set of procedures to show what happens when a nuclear power plant transitions from full electrical power dispatch to 15% and 50% thermal power dispatch. This type of operation leads to losses in turbine performance efficiency due to the deviation from the design operating point, but because the thermal power is also used by the industry load without conversion losses, the combined thermal efficiency of the PWR increases. For the 15% case, the thermal efficiency increased from 32% to 41.9%, while for the 50% case, the efficiency increased up to 60.1%. In addition, for 50% thermal power dispatch, the power dissipated by the condenser decreased from approximately 2000 to approximately 1300 MW (thermal), indicating a substantially diminished impact on the environment in terms of releasing heat into the cooling water reservoir.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

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

Continued performance improvement and integration of MOOSE's thermal-hydraulics capabilities (M3 Milestone Report)

This work introduces performance, robustness and workflow improvements to Multiphysics Object-Oriented Simulation Environment (MOOSE)-based thermal-hydraulics solvers. It presents work related to the acceleration of segregated fluid dynamics algorithms, which show approximately a factor of 10 speedup compared to the preceding implementation. Additionally, we discuss approaches to use advanced, Schurr complement-based, field split preconditioners for monolithic solution algorithms relying on the finite volume method. The presence of the Rhie-Chow interpolation makes the utilization of this preconditioner challenging, but the results indicate that for a moderately large problem a factor of 3.4 speedup can be achieved in conjunction with a factor of 3.5 reduction in memory usage. Furthermore, we introduce several pseudo-time stepping approaches to MOOSE for the robust convergence to steady-state solutions when steady-state solves don't converge due to the initial guesses being too far from the solution in Newton's method. Every MOOSE-based application has access this algorithm and can benefit from its use. Moreover, several new avenues have been presented for importing meshes from commercial software which make meshing easier. Lastly, the Component system within the Thermal-Hydraulics Module (THM) of MOOSE is abstracted by separating geometry- and physics-related properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Alaskan carbon-climate feedbacks will be weaker than inferred from short-term manipulations: Alaskan Benchmark Data and Model runs

This submission aimed to assess differences in short-term step warming manipulations and long-term chronic response to climate change in Alaskan ecosystems. Briefly, climate warming is occurring fastest at high latitudes. Based on short-term field experiments, this warming is projected to stimulate soil organic matter decomposition, and promote a positive feedback to climate change. We show here that the tightly coupled, nonlinear nature of high-latitude ecosystems implies that short-term (< 10 year) warming experiments produce emergent ecosystem carbon stock temperature sensitivities inconsistent with emergent multi-decadal responses. We first demonstrate that a well-tested mechanistic ecosystem model accurately represents observed carbon cycle and active layer depth responses to short-term summer warming in four diverse Alaskan sites. We then show that short-term warming manipulations do not capture the non-linear, long-term dynamics of vegetation, and thereby soil organic matter, that occur in response to thermal, hydrological, and nutrient transformations belowground. Our results demonstrate significant spatial heterogeneity in multi-decadal Arctic carbon cycle trajectories and argue for more mechanistic models to improve predictive capabilities.The model used in the current study is available publicly (https://github.com/jinyun1tang/ECOSYS), and the current submission contains the python/ matlab codes for analyzing output from the model (includng a readme file to explain the codes). The benchmark data, also enclosed, was collected from a range of published and publicly available sources (extracted using GRABIT: https://www.mathworks.com/matlabcentral/fileexchange/7173-grabit). These sources describe warming induced changes in tundra/ boreal ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Temperature Rise on Liner Surfaces of Fuel Cell Electric Vehicle Tanks during Fueling Process

Herein, the temperature of the inner tank walls, or plastic liners, of composite pressure tanks in fuel cell electric vehicles during fueling using three‐dimensional computational fluid dynamics (CFD) models is evaluated. The liner materials are limited to 85.0 °C to prevent thermal stress causing material failure that would result in a hydrogen leak. Therefore, the temperature of hydrogen gas must be limited to below 85.0 °C during the fueling process as dictated by the current fueling protocol. However, there are limited experimental or simulation data confirming that the temperature changes do not exceed the threshold. Herein, the liner temperatures with CFD tank models for two sizes of type IV tanks representative of the upper and lower system bounds that are close to the SAE J2601 fueling protocol (36.0 and 244.0 L) are evaluated. First, each model's reliability is validated with experimental data and then analyzed, and the data are used to evaluate the maximum hydrogen and liner temperatures under real‐world fueling conditions. The evaluation shows that the maximum liner surface temperature of each tank model is at least 7 °C lower than that of the hydrogen. Additionally, there is at least 12 °C difference found between the upper limit and actual liner temperatures.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

Uncovering electron-phonon scattering and phonon dynamics in type-I Weyl semimetals

Studies of topological semimetals have revealed spectacular transport phenomena spanning extreme magnetoresistance effects and ultrahigh mobilities. As phonon dynamics and electron-phonon scattering play a critical role in the electrical and thermal transport, in this work we pursue a fundamental understanding of these effects in type-I Weyl semimetals NbAs and TaAs. In the temperature-dependent Raman spectra of NbAs we reveal a previously unreported Fano line shape, a signature stemming from the electron-phonon interaction. Additionally, the temperature dependence of the A 1 phonon linewidths in both NbAs and TaAs strongly deviate from the standard model of anharmonic decay. To capture the mechanisms responsible for the observed Fano asymmetry and the atypical phonon linewidth, we present first-principles calculations of the phonon self-energy correction due to the electron-phonon interaction. Through this study of the phonon dynamics and electron-phonon interaction in these Weyl semimetals, we consider specific microscopic pathways which could contribute to the nature of their macroscopic transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Understanding why poly(acrylic acid) works: decarbonylation and cross-linking provide an ionically conductive passivation layer in silicon anodes

Poly(acrylic acid) (PAA) is commonly used as a binder for fabricating silicon (Si) anode active materials in lithium-ion batteries due to its useful properties including high polar solvent solubility, good rheology, and strong adhesive properties. However, the role and evolution of PAA during electrode fabrication, cycling, and calendar aging are not well understood. In this work, we reveal the evolution of PAA during electrode curing and relate its chemical change to the final electrode properties and performance. These studies are made possible using two types of in situ attenuated total reflectance-infrared Fourier transform (ATR-FTIR) spectroscopy: thermal ATR-FTIR to probe the cross-linking reaction, and ATR-FTIR spectroelectrochemistry of three-dimensional composite electrodes, a unique technique developed herein that probes the solvation dynamics of lithium ions at the silicon anode interface under electrochemical polarization. Specifically, we show that PAA undergoes a thermally-mediated, cross-linking decarbonylation reaction to form an ether-based network polymer. To show the importance of the polyether moieties, we synthesize partially esterified PAA analogues that do not undergo this cross-linking decarbonylation reaction and correlate the degree of cross-linking to half-cell performance metrics. Finally, we unveil the mechanism of the polyether binder performance through in situ ATR-FTIR spectroelectrochemistry and show that PAA acts as an interfacial material that conducts lithium-ions, limits solvent molecule access to the Si surface, and stabilizes the electrode against parasitic lithium inventory loss at high state of charge for an extended period of time.

25 ENERGY STORAGE↗
DOE OSTI2023

Plant-specific Model and Data Analysis using Dynamic Security Modeling and Simulation

The requirements for U.S. nuclear power plants to maintain a large on-site physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an update on the progress in applying a dynamic computational framework that links results from a commercially available force-on-force simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework or MASS-DEF. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report does not contain any plant's sensitive information and/or Safeguards Information. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO 4 from first principles

It is reported that the self-forming CrTaO 4 oxide scale can protect refractory high-entropy alloys from oxidation, superior to Cr 2 O 3 . In this paper, the phase stability, mechanical, and thermal properties of three polymorphous phases of CrTaO 4 are systematically investigated from first-principles density functional theory calculations. The mechanical properties predicted using the strain–energy methods indicated that all three phases are mechanically stable. The temperature dependence of elastic constants and polycrystalline moduli of three phases demonstrated the thermal softening as temperature increase. The Helmholtz-free energies as a function of volume and temperature are derived from phonon dispersions within the quasi-harmonic approximation at six strained volumes. The calculated apparent bulk coefficients of thermal expansion of these three phases are evaluated, the highest value approximately 13.4× 10 –6 K –1 within a temperature range of 500–2000 K for the rutile I4 1 md phase. The lattice thermal conductivity calculated by the Debye–Callaway model suggested that the rutile type I4 1 md phase has the lowest value of approximately 2.1 W/m/K at 1800 K. The other two phases, C2/m and P2/c, exhibit higher values due to relatively lower Grüneisen parameters and larger phonon velocities. The melting point of CrTaO 4 is predicted to be between 1975 and 2449 K using ab initio molecular dynamics simulations. Finally, this work provides a comprehensive theoretical understanding of the thermodynamic, mechanical, and thermal properties for the new material CrTaO 4 and serves as an example of a viable computational design strategy for improved oxidation resistance of refractory alloys at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static and dynamic topological defects in the domain textures in the helical antiferromagnet Ni 2 ⁢CoTeO 6

Real-space Bragg coherent x-ray-diffractive imaging unveils the formation of bubble and stripe antiferromagnetic (AFM) phase domains on the surface of Ni 2 ⁢CoTeO 6 single crystal. The stripe domains exhibit dislocation-type topological defects. The defects typically form as defect-antidefect pairs and can be created or annihilated by temperature changes and local heating. Thermal fluctuations of the AFM domain walls are observed near the Néel temperature. Topological defect pairs dynamically form and disappear in the fluctuating state. These observations provide a real-space perspective on the dynamics of the AFM phase transition in a helical antiferromagnet. Finally, the remarkable tunability of AFM domain walls in a helical antiferromagnet underscores their potential for AFM spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchically Structured Vitrimer Biocomposites for Sustainable Manufacturing

Polymers containing dynamic covalent bonds (DCBs) exhibit thermoplastic-like flow above their topology freezing temperature (T v ) while maintaining thermoset-like properties below it, making them promising for sustainable manufacturing. However, their large-scale adoption remains limited due to challenges in accurately determining T v and achieving efficient fiber-matrix bonding in composite applications. Here, hierarchically structured epoxy-anhydride-based polyester vitrimer composites reinforced with cellulosic filaments is demonstrated, where hydroxyl groups on fiber surfaces participate directly in transesterification with the matrix. Further, this dynamic interfacial bonding delivers exceptional mechanical properties, including ≈70 MPa shear strength and >10% strain-to-failure, while enabling thermal malleability. Using a combination of nuclear magnetic resonance and nano-infrared spectroscopies, direct evidence is provided that chemical bond exchange begins well below the conventionally measured T v , supporting the hypothesis that rheologically determined T v reflects a combination of chemical exchange and frictional dynamics rather than a discrete transition. The composites demonstrate excellent processability through vacuum-assisted resin transfer molding and maintain >90% of their mechanical properties after multiple thermal reforming cycles. These findings advance both the fundamental understanding of vitrimeric transitions and the practical development of sustainable, high-performance composite materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗