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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Twisto-Electrochemical Activity Volcanoes in Trilayer Graphene

In this work, we develop a twist-dependent electrochemical activity map, combining a low-energy continuum electronic structure model with modified Marcus–Hush–Chidsey kinetics in trilayer graphene. We identify a counterintuitive rate enhancement region spanning the magic angle curve and incommensurate twists in the system geometry. We find a broad activity peak with a ruthenium hexamine redox couple in regions corresponding to both magic angles and incommensurate angles, a result qualitatively distinct from the twisted bilayer case. Flat bands and incommensurability offer new avenues for reaction rate enhancements in electrochemical transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Investigating shock-induced chemical reactions in Ni+Al multilayers: A continuum-based mesoscale approach with Arrhenius kinetics and artificial thermal conduction

A new continuum-based mesoscale modeling approach for shock-induced chemical reactions (SICRs) in Ni+Al multilayers is demonstrated in Sandia’s shock physics hydrocode, CTH. The approach utilizes Arrhenius-type kinetics and artificial thermal conduction. Our work builds upon previous efforts to parameterize equations of state for Ni x Al y [J. Appl. Phys. 137, 075102 (2025)], as well as simulations of inert shocks in realistic 2D microstructures [J. Appl. Phys. 137, 225301 (2025)]. To calibrate the reaction kinetics, pairs of the reaction coordinate, R′, vs time are extracted from the molecular dynamics (MD) literature. Here, the MD-informed kinetics are used to simulate the dynamic evolution of pressure and temperature in 2D mesoscale simulations. Overall, the MD-informed kinetics obtained for planar interfaces are too slow, as initial reaction is not observed on a nanosecond time scale. Even with quasi-periodic shock focusing leading to the formation of so-called “hot-spots,” the hot spots are unable to grow and coalesce using the fitted Arrhenius rate constants. However, by increasing the rate constants by two orders of magnitude, SICRs are observed at a shock pressure near 30 GPa, which is supported by experiments. Consequently, these mesoscale simulations suggest that unresolved shear-based mechanical mixing might possibly account for the discrepancies in kinetic rates, with shock-generated intense perturbations, interfacial vortical flows, and elevated temperatures serving as favorable reaction conditions. Future work will calibrate a shear-dependent reaction rate from the MD simulations with realistic interfaces that are wavy, diffuse, and disordered.

Kittell, David E. [Sandia National Laboratories (S↗
DOE OSTI2023

Multiphysics modelling in PyLith: poroelasticity

SUMMARY PyLith, a community, open-source code for modelling quasi-static and dynamic crustal deformation with an emphasis on earthquake faulting, has recently been updated with a flexible multiphysics implementation. We demonstrate the versatility of the multiphysics implementation by extending the code to model fully coupled continuum poromechanics. We verify the newly incorporated physics using standard benchmarks for a porous medium saturated with a slightly compressible fluid. The benchmarks include the 1-D consolidation problem as outlined by Terzaghi, Mandel’s problem for the 2-D case, and Cryer’s problem for the 3-D case. All three benchmarks have been added to the PyLith continuous integration test suite. We compare the closed form analytical solution for each benchmark against solutions generated by our updated code, and lastly, demonstrate that the poroelastic material formulation may be used alongside the existing fault implementation in PyLith.

Geochemistry & Geophysics↗
DOE OSTI2020

Sensitivity of Thermal Predictions to Uncertain Surface Tension Data in Laser Additive Manufacturing

To understand the process-microstructure relationships in additive manufacturing (AM), it is necessary to predict the solidification characteristics in the melt pool. This study investigates the influence of Marangoni driven fluid flow on the predicted melt pool geometry and solidification conditions using a continuum finite volume model. A calibrated laser absorptivity was determined by comparing the model predictions (neglecting fluid flow) against melt pool dimensions obtained from single laser melt experiments on a nickel super alloy 625 (IN625) plate. Using this calibrated efficiency, predicted melt pool geometries agree well with experiments across a range of process conditions. When fluid mechanics is considered, a surface tension gradient recommended for IN625 tends to overpredict the influence of convective heat transfer, but the use of an intermediate value reported from experimental measurements of a similar nickel super alloy produces excellent experimental agreement. Despite its significant effect on the melt pool geometry predictions, fluid flow was found to have a small effect on the predicted solidification conditions compared to processing conditions. We find that this result suggests that under certain circumstances, a model only considering conductive heat transfer is sufficient for approximating process-microstructure relationships in laser AM. Extending the model to multiple laser passes further showed that fluid flow also has a small effect on the solidification conditions compared to the transient variations in the process. Furthermore, limitations of the current model and areas of improvement, including uncertainties associated with the phenomenological model inputs are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Status and Targets for Polymer-Based Solid-State Batteries for Electric Vehicle Applications

There is growing interest in the development of Li-metal-based solid state batteries, driven by their promise in improving the energy density to satisfy electric vehicle requirements. In this work, we examine the status of Solid polymer electrolytes (SPEs) based solid state batteries for electric vehicle applications using a continuum scale mathematical model. We examine LiFePO4(LFP) cathode/lithium metal anode batteries containing three different electrolytes, namely (1) a liquid electrolyte, (2) the polystyrene-b-poly(ethylene oxide) (SEO) block copolymer electrolyte, and (3) a single-ion conducting (SIC) block copolymer electrolyte, with the liquid electrolyte serving as the baseline for the comparison. By using an optimization procedure, we assemble "virtual" batteries to identify the optimal design that maximizes energy density while allowing the power requirements of electric vehicles (EVs) to be satisfied. Results show the present status of different SPEs are still below what is considered acceptable and further improvements are needed to achieve electric vehicle targets. The optimization studies conducted here show that for low transference number electrolytes (similar to 0.2) the conductivity target is 5 x 10(-3)S cm(-1), while for a unity transference number electrolyte this target decreases to 4 x 10(-4)S cm(-1). These targets provide guidance for polymer synthesis researchers to develop better polymers for use in EVs.

25 ENERGY STORAGE↗
DOE OSTI2026

A Search for Successful and Choked Jets in Nearby Broad-lined Type Ic Supernovae

The observational link between long gamma-ray bursts (GRBs) and broad-lined stripped-envelope core-collapse supernovae (SNe Ic-BL) is well established. Significant progress has been made in constraining what fraction of SNe Ic-BL may power high- or low-luminosity GRBs when viewed at small off-axis angles. However, the GRB–SN connection still lacks a complete understanding in the broader context of massive-star evolution and explosion physics. Models predict a continuum of outcomes for the fastest ejecta, from choked to ultrarelativistic jets, and observations from radio to X-rays are key to probing these scenarios across a range of viewing angles and velocities. Here, we present results from a coordinated radio-to-X-ray campaign targeting nearby (z ≲ 0.1) SNe Ic-BL designed to explore this diversity. With eight new radio-monitored events and updated data for one previously observed SN, we further tighten constraints on the fraction of SNe Ic-BL as relativistic as SN 1998bw (GRB 980425). We identify SN 2024rjw as a new radio-loud event likely powered by strong interaction with circumstellar material, and add evidence supporting a similar interpretation for SN 2020jqm. We also establish new limits on the properties of radio-emitting ejecta with velocities consistent with cocoons from choked jets, highlighting SN 2022xxf as a promising cocoon-dominated candidate. These results refine our understanding of the continuum linking ordinary SNe Ic-BL, engine-driven explosions, and GRBs, and contribute to building a sample that will inform future multimessenger searches for electromagnetic counterparts to high-energy neutrinos.

O’Dwyer, Tanner [Johns Hopkins Univ., Baltimore, M↗
NASA NTRS1975

A finite-difference program for stresses in anisotropic, layered plates in bending

The interlaminar stresses induced in a layered laminate that is bent into a cylindrical surface are studied. The laminate is modeled as a continuum, and the resulting elasticity equations are solved using the finite difference method. The report sets forth the mathematical framework, presents some preliminary results, and provides a listing and explanation of the computer program. Significant among the results are apparent symmetry relationships that will reduce the numerical size of certain problems and an interlaminar stress behavior having a sharp rise at the free edges.

Salamon, N. J.↗
NASA NTRS1976

The Mg II h and k lines. II - Comparison with synthesized profiles and Ca II K

Measured high-dispersion center and limb profiles of the solar Mg II h and k resonance lines are compared with synthetic spectra computed with a partial-redistribution formalism and based on several upper-photosphere and lower-chromosphere temperature distributions. Profiles of the analogously formed Ca II K resonance line are also synthesized for the same atmospheric models. The spectrum-synthesis approach is outlined, and the collisional and fixed radiative rates appropriate to the adopted model atoms and solar atmosphere are discussed. It is found that the HSRA and VAL models predict systematically lower intensities in the h, k, and K inner wings than observed and that models with a somewhat higher minimum temperature (about 4450 K) can reproduce the measured inner wings and limb darkening. A 'Ca II' solar model with a minimum temperature of 4450 K is proposed as an alternative to the class of models based on continuum observations.

Ayres, T. R.↗
NASA NTRS1984

Simulation of solidification in a Bridgman cell

Bridgman-type crystal growth techniques are attractive methods for producing homogeneous, high-quality infrared detector and junction device materials. However, crystal imperfections and interface shapes still must be controlled through modification of the temperature and concentration gradients created during solidification. The objective of this investigation was to study the temperature fields generated by various cell and heatpipe configurations and operating conditions. Continuum's numerical model of the temperature, species concentrations, and velocity fields was used to describe the thermal characteristics of Bridgman cell operation.

Dakhoul, Y. M.↗
NASA NTRS1984

Subcritical Fracture Propagation in Rocks: an Examination Using the Methods of Fracture Mechanics and Non-Destructive Testing

An experimental investigation of tensile rock fracture is presented with an emphasis on characterizing time dependent crack growth using the methods of fracture mechanics. Subcritical fracture experiments were performed in moist air on glass and five different rock types at crack velocities using the double torsion technique. The experimental results suggest that subcritical fracture resistance in polycrystals is dominated by microstructural effects. Evidence for gross violations of the assumptions of linear elastic fracture mechanics and double torsion theory was found in the tests on rocks. In an effort to obtain a better understanding of the physical breakdown processes associated with rock fracture, a series of nondestructive evaluation tests were performed during subcritical fracture experiments on glass and granite. Comparison of the observed process zone shape with that expected on the basis of a critical normal principal tensile stress criterion shows that the zone is much more elongated in the crack propagation direction than predicted by the continuum based microcracking model alone.

Swanson, P. L.↗
NASA NTRS1986

Transport properties of droplet clusters in gravity-free fields

Clusters of liquid droplets are suspended in an atmosphere of saturated vapor and are subjected to an external force field. This system can be modeled as a continuum whose macroscopic properties may be determined by applying the generalized theory of Taylor dispersion.

Brenner, Howard↗
NASA NTRS1989

Hypersonic rarefied-flow aerodynamics inferred from Shuttle Orbiter acceleration measurements

Data obtained from multiple flights of sensitive accelerometers on the Space Shuttle Orbiter during reentry have been used to develop an improved aerodynamic model for the Orbiter normal- and axial-force coefficients in hypersonic rarefied flow. The lack of simultaneous atmospheric density measurements was overcome in part by using the ratio of normal-to-axial acceleration, in which density cancels, as a constraint. Differences between the preflight model and the flight-acceleration-derived model in the continuum regime are attributed primarily to real gas effects. New insights are gained into the variation of the force coefficients in the transition between the continuum regime and free molecule flow.

Blanchard, R. C.↗
NASA NTRS1991

H-beta photometry of V1010 Ophiuchi

An analysis is presented of previously unpublished intermediate and narrow band H-beta light curves of the short period eclipsing binary V1010 Oph. The temperature of the primary is determined directly by comparing the UV continuum with Kurucz model atmospheres and solve the broadband lightcurve using the Wilson-Devinney program. The present solution has the primary filling its Roche lobe while the secondary is detached from its lobe. An asymmetry in the light curve in which first quadrature (0.25 P) is brighter than the second quadrature (0.75 P) may be the result of local heating of the inner surface of the secondary by mass transfer from the primary. The present semidetached solution indicates that the system is probably evolved.

Corcoran, M. F.↗
NASA NTRS1992

Inelastic Deformation of Metal Matrix Composites: Plasticity and Damage Mechanisms - Part 1

The deformation mechanisms of a Ti 15-3/SCS6 (SiC fiber) metal matrix composite (MMC) were investigated using a combination of mechanical measurements and microstructural analysis. The objectives were to evaluate the contributions of plasticity and damage to the overall inelastic response, and to confirm the mechanisms by rigorous microstructural evaluations. The results of room temperature experiments performed on 0 degree and 90 degree systems primarily are reported in this report. Results of experiments performed on other laminate systems and at high temperatures will be provided in a forthcoming report. Inelastic deformation of the 0 degree MMC (fibers parallel to load direction) was dominated by the plasticity of the matrix. In contrast, inelastic deformations of the 90 degree composite (fibers perpendicular to loading direction) occurred by both damage and plasticity. The predictions of a continuum elastic plastic model were compared with experimental data. The model was adequate for predicting the 0 degree response; however, it was inadequate for predicting the 90 degree response largely because it neglected damage. The importance of validating constitutive models using a combination of mechanical measurements and microstructural analysis is pointed out. The deformation mechanisms, and the likely sequence of events associated with the inelastic deformation of MMCs, are indicated in this paper.

Majumdar, B. S.↗
NASA NTRS1993

An explicit solution to the optimal LQG problem for flexible structures with collocated rate sensors

We present a class of compensators in explicit form (not requiring numerical computer calculations) for stabilizing flexible structures with collocated rate sensors. They are based on the explicit solution, valid for both Continuum and FEM Models, of the LQG problem for minimizing mean square rate. They are robust with respect to system stability (will not destabilize modes even with mismatch of parameters), can be instrumented in state space form suitable for digital controllers, and can be specified directly from the structure modes and mode 'signature' (displacement vectors at sensor locations). Some simulation results are presented for the NASA LaRC Phase-Zero Evolutionary Model - a modal Trust model with 86 modes - showing damping ratios attainable as a function of compensator design parameters and complexity.

Balakrishnan, A. V.↗
NASA NTRS1993

Similarity and scale in catchment storm response

Until recently, very little progress had been made in understanding the relationship between small-scale variability of topography, soil, and rainfalls and the storm response seen at the catchment scale. The work reviewed here represents the first attempt at a systematic theoretical framework for such understanding in the context of surface runoff generation by different processes. The parameterization of hydrological processes over a range of scales is examined, and the concept of the 'representative elementary area' (REA) is introduced. The REA is a fundamental scale for catchment modeling at which continuum assumptions can be applied for the spatially variable controls and parameters, and spatial patterns no longer have to be considered explicitly. The investigation of scale leads into the concept of hydrologic similarity in which the effects of the environmental controls on runoff generation and flood frequency response be investigated independently of catchment scale. The paper reviews the authors' initial results and hopefully will motivate others to also investigate the issues of hydrologic scale and similarity.

Wood, Eric F.↗