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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Physics-informed machine-learning model of temperature evolution under solid phase processes

We model temperature dynamics during Shear Assisted Proccess Extrusion (ShAPE), a solid phase process that plasticizes feedstock with a rotating tool and subsequently extrudes it into a consolidated tube, rod, or wire. Control of temperature is critical during ShAPE processing to avoid liquefaction, ensure smooth extrusion, and develop desired material properties in the extruded products. Accurate modeling of the complicated thermo-mechanical feedbacks between process inputs, material temperature, and heat generation presents a significant barrier to predictive modeling and process design. In particular, connecting micro-structural scale mechanisms of heat generation to macro-scale predictions of temperature can become computationally intractable. In this work we use a neural network (NN) model of heat generation to bridge this gap, by combining it with a simplified model of the temperature dynamics due to conduction and convection to capture the macro scale evolution of temperature. We inform the construction of the NN heat generation model using crystal plasticity simulations at the micro-structural scale to model the effects of process inputs on generation of heat. We achieved close fits of the temperature dynamics model to a diverse experimental data-set. Further, the relationships learned by the NN model between process inputs and heat generation showed qualitative agreement with those predicted by crystal plasticity simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1974

A preliminary theoretical line-blanketed model solar photosphere

In the theoretical approach to model-atmosphere construction, all opacities are computed theoretically and the temperature-pressure structure is determined by conservation of energy. Until recently, this has not been a very useful method for later type stars, because the line opacity was both poorly known and difficult to calculate. However, methods have now been developed that are capable of representing the line opacity well enough for construction of realistic models. A preliminary theoretical solar model is presented that produces closer agreement with observation than has been heretofore possible. The qualitative advantages and shortcomings of this model are discussued and projected improvements are outlined.

Kurucz, R. L.↗
DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗
DOE OSTI2023

Ultra-fast interpretable machine-learning potentials

Abstract All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and predictive accuracy. To address this challenge, we combine effective two- and three-body potentials in a cubic B-spline basis with regularized linear regression to obtain machine-learning potentials that are physically interpretable, sufficiently accurate for applications, as fast as the fastest traditional empirical potentials, and two to four orders of magnitude faster than state-of-the-art machine-learning potentials. For data from empirical potentials, we demonstrate the exact retrieval of the potential. For data from density functional theory, the predicted energies, forces, and derived properties, including phonon spectra, elastic constants, and melting points, closely match those of the reference method. The introduced potentials might contribute towards accurate all-atom dynamics simulations of large atomistic systems over long-time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for glass/ceramic lithium thiophosphates to date. This database can be used to correlate S spectral features with distinct S species based on their local coordination and short-range ordering in sulfide-based solid electrolytes. The data is openly distributed via the Materials Cloud, allowing researchers to access it for free and use it for further analysis, such as spectral fingerprinting, matching with experiments, and developing machine learning models.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation

Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be inferred. Based on many-body perturbation theory with GW approximation, we theoretically compute the quasiparticle electronic structure of chloride anion solution, which is modeled by path-integral abinitio molecular dynamics simulation by taking account the nuclear quantum effects (NQEs). The electronic levels of hydrated anion as well as water are determined and compared with the recent experimental photoelectron spectra. It is found that NQEs improve the agreement between theoretical prediction and experiment because NQEs effectively weaken the hybridization of the between the Cl – anion and water. Furthermore, our study indicates that NQEs plays a small but non-negligible role in predicting the electronic structure of the aqueous solvation of ions of the Hofmeister series.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fundamental 235 Uranium Nuclear Resonance Spectroscopy (End of Year Report)

Uranium-235 is ubiquitous in the nuclear industry however, detailed characterization by magnetic resonance spectroscopy has remained largely elusive to-date. Conventional nuclear magnetic resonance techniques are ill-suited for characterizing 235 U due to the small gyromagnetic ratio and extremely large quadrupole moment of this spin$^{7}$ /2 isotope. Thus, we have designed and built a high-frequency nuclear quadrupole resonance spectrometer for measuring the quadrupole resonance of this important isotope. A successful nuclear quadrupole resonance measurement of 235 U would be a significant accomplishment and could yield valuable physical parameters such as chemical shifts, local electric field gradients, and through-bond and through-space internuclear couplings, all of which are directly related to local structure. These terms can be used to understand structural details of poorly characterized uranium materials and can improve computational models of uranium for which accurate reference data is lacking

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Preliminary modeling of triply periodic minimal surface (TPMS) structures using RELAP5-3D

With the United States Department of Energy (DOE)’s goal of quadrupling the nation’s nuclear energy supply by 2050, and with the Advanced Fuels Campaign pushing for new types of advanced reactor fuels and geometries, the need has arisen for new nuclear fuel designs. One such design is to swap out current nuclear fuel geometries in exchange for another type of geometry, called a Triply Periodic Minimal Surface (TPMS). TPMSs are self-supporting, infinitely repeating lattices—attributes that lend themselves well to additive manufacturing. These surfaces also possess enhanced heat transfer properties thanks to their internal area changes and large surface-area-to-volume ratios. Their drawback, however, is an increased pressure drop. Given the small amount of correlations and data (Reynolds numbers in the 2,000–8,000 range), and the minimal amount of experience so far obtained by modeling TPMS structures using 1D systems codes such as the Reactor Excursion and Leak Analysis Program (RELAP5-3D), further research into this topic was needed. Using data from the University of Wisconsin - Madison (UW), curve fits were created for both a Heat Transfer Coefficient (HTC) correlation and a Darcy friction factor empirical coefficient correlation. The curves’ coefficients and multipliers were then output and utilized in RELAP5-3D models of two upcoming experiments—Flow Loop for INFLUX Pressure drop (FLIP) and Microreactor Agile Non-nuclear Experimental Test (MAGNET)—aimed at increasing the available data for Reynolds numbers to the 16,000–36,000 range for TPMS structures. The models were run under the conditions utilized by a Computational Fluid Dynamics (CFD) analysis performed by another group at Idaho National Laboratory. Only CFD pressure drop values were obtained from the FLIP test, and those values showed that the RELAP5-3D models had a lower rate of pressure increase in comparison to the CFD values. In addition, there seemed to be a vertical shift upward in the pressure drop for both models whenever the TPMS porosity decreased, and the RELAP5-3D models showed a higher vertical shift in comparison to the CFD values. The MAGNET results did not correspond to any CFD or experimental results against which they could be compared, so they were instead compared against the proposed CFD input conditions. These values were then compared with each other to make sure the model seemed to be performing as expected, paving the way for future tests that can be run for the purpose of further analyses and comparisons. The pressure drop increased with temperature and mass flow rate independently. The temperature change would decrease with increasing mass flow rate and temperature, which was just as we expected based on the fact that the lower viscosity and decreased density would result in higher friction and churning losses. The last metric that was assessed was the enthalpy flow change, which increased with increasing mass flow rate and decreasing temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1971

Advanced substructuring techniques

Computer programs for evaluating vibrational characteristics of complicated structural systems mathematically modeled as assemblages of arbitrary substructures

Jones, C. E.↗
NASA NTRS1971

Mission definition study for Stanford relativity satellite. Volume 3: Appendices

An analysis is presented for the cost of the mission as a function of the following variables: amount of redundancy in the spacecraft, amount of care taken in building the spacecraft (functional and environmental tests, screening of components, quality control, etc), and the number of flights necessary to accomplish the mission. Thermal analysis and mathematical models for the experimental components are presented. The results of computer structural and stress analyses for support and cylinders are discussed. Reliability, quality control, and control system simulation by computer are also considered.

Source record↗
NASA NTRS1977

The external magnetic field environment

Calculations were made to predict magnetic field intensities surrounding an aircraft following a lightning strike. Aircraft design and aircraft structural geometry were considered in the computations. A wire grid aircraft model was used to aid in magnetic flux estimation.

Franklin A Fisher↗
NASA NTRS1980

JPL analytical performance prediction capability

The development of a computer code to simulate and predict the performance of large deployable antenna structures is discussed. The computer code is expected to account for all phases of hardware use, i.e., ground handling, boost, deployment, on orbit station keeping, and transfer from LEO to GEO, if applicable. In addition to accounting for static and dynamic loading of the basic structure, the variation in the precision of the reflector surface and the alignment of the feed support structure as a function orbit are scrutinized in order to accommodate electromagnetic analysis. Specific tasks directed towards the development of the computer code are reported and a number of thermal and structural models are discussed.

Chen, R.↗
NASA NTRS1984

Fully-coupled analysis of jet mixing problems. Part 1. Shock-capturing model, SCIPVIS

A computational model, SCIPVIS, is described which predicts the multiple cell shock structure in imperfectly expanded, turbulent, axisymmetric jets. The model spatially integrates the parabolized Navier-Stokes jet mixing equations using a shock-capturing approach in supersonic flow regions and a pressure-split approximation in subsonic flow regions. The regions are coupled using a viscous-characteristic procedure. Turbulence processes are represented via the solution of compressibility-corrected two-equation turbulence models. The formation of Mach discs in the jet and the interactive analysis of the wake-like mixing process occurring behind Mach discs is handled in a rigorous manner. Calculations are presented exhibiting the fundamental interactive processes occurring in supersonic jets and the model is assessed via comparisons with detailed laboratory data for a variety of under- and overexpanded jets.

Dash, S. M.↗
NASA NTRS1986

International SAMPE Symposium and Exhibition, 31st, Los Angeles, CA, April 7-10, 1986, Proceedings

The present conference on the development status of advanced structural materials considers topics arising in such areas as automated structural manufacturing, advanced material and structure design techniques, environmental effects on materials, composite matrix processing, computer modeling for materials and processes, materials development trends in Europe and in Japan, fiber and whisker reinforcement development status, and novel thermoplastic materials and their applications. Also discussed are pressure-sensitive adhesive systems, materials suitable for space applications, polyimide resin systems, electronic materials, novel resin chemistries, ceramic and metallic systems, and the impact performance of state-of-the-art materials.

Bauer, J. L.↗
NASA NTRS1987

Reduced complexity structural modeling for automated airframe synthesis

A procedure is developed for the optimum sizing of wing structures based on representing the built-up finite element assembly of the structure by equivalent beam models. The reduced-order beam models are computationally less demanding in an optimum design environment which dictates repetitive analysis of several trial designs. The design procedure is implemented in a computer program requiring geometry and loading information to create the wing finite element model and its equivalent beam model, and providing a rapid estimate of the optimum weight obtained from a fully stressed design approach applied to the beam. The synthesis procedure is demonstrated for representative conventional-cantilever and joined wing configurations.

Hajela, Prabhat↗
NASA NTRS1989

Coherent Cerenkov radiation from the Spacelab 2 electron beam

The plasma environment of the Spacelab 2 mission was investigated through the deployment of the Plasma Diagnostics Package (PDP) by the Space Shuttle Orbiter and the Orbiter's ejection of a continuous 1-keV/50-mA electron beam along a field line. As the PDP flew by the beam, its plasma-wave instrument detected intense whistler-mode radiation originating from the beam. A detailed model has been developed of the coherent Cerenkov emission process, using a one-dimensional computer simulation of the beam to model the expected phase space structure of the electrons. The power calculated for the modeled 200-m beam segment can easily account for the measured whistler mode wave power.

Farrell, W. M.↗
NASA NTRS1990

PATRAN-STAGS translator (PATSTAGS)

A a computer program used to translate PATRAN finite element model data into Structural Analysis of General Shells (STAGS) input data is presented. The program supports translation of nodal, nodal constraints, element, force, and pressure data. The subroutine UPRESS required for the readings of live pressure data into STAGS is also presented.

Otte, Neil↗