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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study

When exposed to fire, the integrity of cement-based materials is governed by thermally-induced changes in the mechanical properties of their binding phase, i.e., the calcium–silicate–hydrate (C–S–H) gel. However, the effect of temperature on the structure, density, and mechanical properties of C–S–H remains only partially known. Here, based on reactive molecular dynamics simulations, we reveal the nature of thermally-induced damage in C–S–H gels. In general, we show that, at the atomic scale, exposure to high temperature results in partial dehydration, volumetric shrinkage, disordering, and stiffening in the C–S–H grains. However, we show that the thermal response of C–S–H strongly depends on its chemical composition, wherein C–S–H systems associated with lower Ca/Si molar ratios are able to undergo higher temperatures before amorphization. Based on these results, we demonstrate that the stiffness of C–S–H gels (i.e., including porosity—as probed by nanoindentation) is governed by a competition between the stiffening of the grains and the decrease in packing density—wherein the latter eventually become predominant.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phonon confinement and interface lattice dynamics of ultrathin high- k rare earth sesquioxide films: the case of Eu 2 O 3 on YSZ(001)

The spatial confinement of atoms at surfaces and interfaces significantly alters the lattice dynamics of thin films, heterostructures and multilayers. Ultrathin films with high dielectric constants (high-k) are of paramount interest for applications as gate layers in current and future integrated circuits. Here we report a lattice dynamics study of high-k Eu 2 O 3 films with thicknesses of 21.3, 2.2, 1.3, and 0.8 nm deposited on YSZ(001). The Eu-partial phonon density of states (PDOS), obtained from nuclear inelastic scattering, exhibits broadening of the phonon peaks accompanied by up to a four-fold enhancement of the number of low-energy states compared to the ab initio calculated PDOS of a perfect Eu 2 O 3 crystal. Our analysis demonstrates that while the former effect reflects the reduced phonon lifetimes observed in thin films due to scattering from lattice defects, the latter phenomenon arises from an ultrathin EuO layer formed between the thin Eu 2 O 3 film and the YSZ(001) substrate. Thus, our work uncovers another potential source of vibrational anomalies in thin films and multilayers, which has to be cautiously considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory ToolKit). DFTTK is based on the atomate package and integrates our experiences in the last decades on the development of theoretical methods and computational softwares. It includes task submissions on all major operating systems and task executions on high-performance computing environments. Furthermore, the distribution of the DFTTK package comes with examples of calculations of phonon density of states, heat capacity, entropy, enthalpy, and free energy under the quasi-harmonic phonon scheme for the stoichiometric phases of Al, Ni, Al 3 Ni, AlNi, AlNi 3 , Al 3 Ni 4 , and Al 3 Ni 5 , and the fcc solution phases treated using the special quasirandom structures at the compositions of Al 3 Ni, AlNi, and AlNi 3 .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Correlated Ion Transport Governed by Dynamic Local Structure in High Concentration and Localized High Concentration Electrolytes

Understanding the dynamics of cluster formation and network percolation provides the mechanistic link between microscopic solvation structure and transport in concentrated electrolytes, including localized high-concentration electrolytes (LHCEs). Although recent studies have shown LHCEs to form micelle-like aggregates at specific compositions, a quantitative understanding of how solvation structures and transport properties depend on salt–solvent–diluent ratios remains limited. Here, we integrate molecular dynamics with Onsager transport analyses to chart the evolution of solvation microstructure and associated ionic transport in LiFSI/DMC/TTE, achieving good agreement with experimental conductivities across composition. We show that micelle formation arises from a dynamic instability of the cation–anion network, and that network percolation is the primary determinant of conductivity. Two compositional thresholds emerge: A critical network concentration (CNC) and a critical micelle concentration (CMC) that delineate transitions from extended percolating networks to micelle-like clusters and then to fragments. These structural transitions rationalize the nonintuitive conductivity decrease at intermediate dilution despite monotonically decreasing viscosity and provide composition-level design rules for LHCEs.

Mohanakrishnan, Rohith Srinivaas [University of Ca↗
DOE OSTI2023

Direct comparison between experiments and dislocation dynamics simulations of high rate deformation of single crystal copper

A long standing challenge in computational materials science is to establish a quantitative connection between the macroscopic properties of plastic deformation with the microscopic mechanisms of dislocations in crystalline materials. Although the discrete dislocation dynamics (DDD) simulation method has been developed for several decades with the goal of addressing this challenge, a one-to-one comparison between the DDD predictions on single crystal stress–strain curves and experimental measurements under identical conditions has not been possible to date. Such a comparison is an essential step towards establishing a dislocation-physics based theory of plasticity and a multiscale framework of the plastic behaviors of crystalline materials. Here we provide direct comparisons between the stress–strain curves of Cu single crystals under high strain rate loading in the [0 0 1] and [0 1 1] directions obtained from miniaturized desktop Kolsky bar experiments and those from DDD simulations under identical loading conditions. With an appropriate set of parameters, DDD simulations can produce stress–strain curves that are in reasonable agreement with the experimental results. However, the dislocation mobility values needed to achieve this agreement are an order of magnitude lower than expected based on previous measurements and atomistic simulations. We hypothesize that this discrepancy could be caused by drag forces from jogs and point defects produced during the plastic deformation. Cross-slip of screw dislocations is also found to be necessary to capture the experimental stress–strain behavior, especially for the [0 1 1] loading direction. Finally, this work provides an example of how direct comparisons between DDD simulations and experimental measurements can provide new insight into the fundamental mechanisms of plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Performance Simulation of Dynamic Hydrologic Exchange and Implications for Surrogate Flow and Reactive Transport Modeling in a Large River Corridor

Hydrologic exchange flows (HEFs) have environmental significance in riverine ecosystems. Key river channel factors that influence the spatial and temporal variations of HEFs include river stage, riverbed morphology, and riverbed hydraulic conductivity. However, their impacts on HEFs were often evaluated independently or on small scales. In this study, we numerically evaluated the combined interactions of these factors on HEFs using a high-performance simulator, PFLOTRAN, for subsurface flow and transport. The model covers 51 square kilometers of a selected river corridor with large sinuosity along the Hanford Reach of the Columbia River in Washington, US. Three years of spatially distributed hourly river stages were applied to the riverbed. Compared to the simulation when riverbed heterogeneity is not ignored, the simulation using homogeneous riverbed conductivity underestimated HEFs, especially upwelling from lateral features, and overestimated the mean residence times derived from particle tracking. To derive a surrogate model for the river corridor, we amended the widely used transient storage model (TSM) for riverine solute study at reach scale with reactions. By treating the whole river corridor as a batch reactor, the temporal changes in the exchange rate coefficient for the TSM were derived from the dynamic residence time estimated from the hourly PFLOTRAN results. The TSM results were evaluated against the effective concentrations in the hyporheic zone calculated from the PFLOTRAN simulations. Our results show that there is potential to parameterize surrogate models such as TSM amended with biogeochemical reactions while incorporating small-scale process understandings and the signature of time-varying streamflow to advance the mechanistic understanding of river corridor processes at reach to watershed scales. However, the assumption of a well-mixed storage zone for TSM should be revisited when redox-sensitive reactions in the storage zones play important roles in river corridor functioning.

Fang, Yilin↗
DOE OSTI2026

Robust dynamic operation of high temperature electrolysis solid oxide cells

Here, this study evaluates the durability of Ni/YSZ-supported SOECs under dynamic operating conditions relevant to real-world applications. Systematic tests were conducted to assess cell performance under steam cycling (3 to 75% humidified H 2 ), mode cycling between SOFC and SOEC operation, thermal cycling (150 to 750 °C at OCV, and 600 to 800 °C at 1.3V), and redox cycling (between 50% humidified H 2 and 50% humidified N 2 ). Steam cycling, mode cycling, and thermal cycling at OCV do not significantly accelerate performance degradation. Thermal cycling at 1.3V caused minimal damage within 600 to 800 °C. Full redox cycling (multi-hour oxidation holds) induced cell structural failure, while partial redox cycling (0.5 h holds) was tolerated. Extensive characterization revealed some material evolution, namely Sr and Co secondary phase formation, within the oxygen electrode due to La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ instability, especially for steam cycling and mode cycling. Minimal changes were identified within the Ni-YSZ fuel electrodes. These findings provide critical insights into SOEC reliability under dynamic conditions, supporting their application in dynamic or intermittent energy systems.

08 HYDROGEN↗
DOE OSTI2025

Effects of Temperature Fluctuations on Surface Mobility of Atomic Steps and Oxidation Dynamics in High-Temperature Alloys

In contrast to the traditional perspective that thermal fluctuations are insignificant in surface dynamics, here we report their influence on surface reaction dynamics. Using real-time low-energy electron microscopy imaging of NiAl(100) under both vacuum and O 2 atmospheres, we demonstrate that transient temperature variations substantially alter the direction of atom diffusion between the surface and bulk, leading to markedly different oxidation outcomes. During heating, substantial outward diffusion of atoms from the bulk to the surface results in step growth. Conversely, cooling induces considerable inward diffusion of adatoms, producing a distinct oxide morphology. In both scenarios, initially formed oxide islands impede local atomic step mobility, thereby increasing step length due to mass transfer between the surface and bulk, with atomic steps acting as adatom sinks during heating and sources during cooling. Furthermore, we show that this pinning effect on atomic step mobility can be mitigated by applying persistent temperature fluctuations. As a result, understanding these nuances is vital for accurately predicting and dynamically manipulating the performance of active materials in various chemical processes under transient thermal conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Bandwidth Low-Inductance Current Shunt for Wide-Bandgap Devices Dynamic Characterization

High bandwidth sensors are required to measure the wide-bandgap devices' transient behavior because of their fast switching speed. In addition to high bandwidth, the current sensor must introduce little extra parasitic inductance to the switching power loop. The analysis of conventional shunt resistors shows the key to high bandwidth is the coaxial structure and its parasitic inductance is proportional to its transient heat energy rating. Additionally, by combining the structure of coaxial shunt resistor and alumina substrate surface mount thin film resistors, a novel surface mount coaxial shunt resistor is introduced. Experimental measurement verifies its capability of achieving very high bandwidth while introducing very low parasitic inductance. The design can achieve up to 2.23-GHz measurement bandwidth while keeping its parasitic inductance as low as 0.12 nH. Application in gallium nitride heterojunction-field-effect-transistors double pulse test shows it can faithfully capture the transient current waveform while introducing little interference to the switching behavior.

42 ENGINEERING↗
DOE OSTI2024

Investigation of high field plasma dynamics in a laser-produced plasma expanding into a background gas

This paper presents an overview of experimental results of a laser-produced plasma expanding into a background gas, immersed within a large range of highly uniform magnetic fields (of up to 3 T), that are transverse to the expanding plasma. We used intensified gated imaging to capture the expansion of the plasma across and along the magnetic field lines to observe the spatiotemporal expansion dynamics for different magnetic field strengths. We observe changes in the perpendicular and parallel dynamics of the laser-produced plasmas expansion at high magnetic field. In addition, our results have also indicated the presence of electron-ion hybrid instabilities at relatively high pressures (100 mTorr) and relatively high magnetic field strengths (2 T), in accordance with theoretical calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Imaging Wavepackets in Real-Space & Disentangling Ultrafast Solvation Dynamics with High-Energy Ultrafast X-ray Scattering

The microscopic information of solute and solute-solvent motions can be measured using ultrafast diffuse x-ray scattering, and compared to molecular dynamics simulations, as demonstrated in studies of solvated molecular systems done in X-ray free-electron lasers. However, for the typical photon energies used in these experiments, the photon momentum transfer range was limited to lower Q values where the signals arising from different parts of the studied system overlap significantly. Recently, this limitation was greatly alleviated by extending the photon energy at the Linac Coherent Light-Source (LCLS), significantly increasing the accessible momentum transfer range. This improvement is transformative for ultrafast diffuse x-ray scattering measurements, enabling for the first time to disentangle the solute scattering difference signal, that persists to higher Q values, from the bulk solvent and solute-solvent cross-terms difference signals. In addition, it enhances the prediction ability of modeling and simulation methods such as the hybrid QM/MM approach. The extended Q range also opens the way to resolve in real-space details regarding coherent wavepackets motions beyond their center-of-mass positions. Here, we present the first results on high-energy (18keV) diffuse x-ray scattering in solution, demonstrating high fidelity time-resolved scattering and analysis of the photoexcited model photocatalysts PtPOP ([Pt2(POP)4]4-), and IrDimen ([Ir2(dimen)4]2+) in several solvents. These complexes provide ideal systems for demonstrating the ability of high-Q ultrafast scattering and QM/MM simulations to decompose ultrafast solvation dynamics into specific changes in the solute-solvent pair distribution function with a particular focus on how electronically excited states change the interaction between the solvent and photo-catalytically active metal sites. We introduce an approach to further utilize the high-energy capability and demonstrate a single-shot ultra-wide-angle X-ray Scattering modality using two perpendicular detectors, spanning a scattering angle range of more than 100 degrees, allowing to extend the accessible momentum transfer range up to Q~14 Å-1. We develop a model-free method to invert the x-ray scattering signals and enable the recovery of multiple pair-density motions that happen simultaneously, allowing us to directly measure in real-space nuclear wavepacket motions. . [1] Natan, Adi. "Real-Space Inversion and Super-Resolution of Ultrafast X-ray Scattering using Natural Scattering Kernels." arXiv preprint arXiv:2107.05576 (2021)

Natan, Adi↗
DOE OSTI2025

Nanoscale Magnetic Ordering Dynamics in a High Curie Temperature Ferromagnet

Thermally driven transitions between ferromagnetic and paramagnetic phases are characterized by critical behavior with divergent susceptibilities, long-range correlations, and spin dynamics that can span kHz to GHz scales as the material approaches the critical temperature T c , but it has proven technically challenging to probe the relevant length and time scales with most conventional measurement techniques. In this study, we employ scanning nitrogen-vacancy center based magnetometry and relaxometry to reveal the critical behavior of a high-T c ferromagnetic oxide near its Curie temperature. Cluster analysis of the measured temperature-dependent nanoscale magnetic textures points to a 3D universality class with a correlation length that diverges near T c . Meanwhile, the temperature-dependent spin dynamics, measured through all optical relaxometry suggest that the phase transition is in the XY universality class. In conclusion, our results capture both static and dynamic aspects of critical behavior, providing insights into universal properties that govern phase transitions in magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantifying the role of moss in terrestrial ecosystem carbon dynamics in northern high latitudes

Mosses are ubiquitous in northern terrestrial ecosystems, and play an important role in regional carbon, water and energy cycling. Current global land surface models that do not consider mosses may bias the quantification of regional carbon dynamics. Here we incorporate mosses as a new plant functional type into the process-based Terrestrial Ecosystem Model (TEM 5.0), to develop a new model (TEM_Moss). The new model explicitly quantifies the interactions between vascular plants and mosses and their competition for energy, water, and nutrients. Compared to the estimates using TEM 5.0, the new model estimates that the regional terrestrial soils currently store 132.7 Pg more C and will store 157.5 and 179.1 Pg more C under the RCP8.5 and RCP2.6 scenarios, respectively, by the end of the 21st century. Ensemble regional simulations forced with different parameters for the 21st century with TEM_Moss predict that the region will accumulate 161.1±142.1 Pg C under the RCP2.6 scenario and 186.7±166.1 Pg C under the RCP8.5 scenario over the century. Our study highlights the necessity of coupling moss into Earth system models to adequately quantify terrestrial carbon–climate feedbacks in the Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Quantification of Sub-Pixel Dynamics in High-Speed Neutron Imaging

The high penetration depth of neutrons through many metals and other common materials makes neutron imaging an attractive method for non-destructively probing the internal structure and dynamics of objects or systems that may not be accessible by conventional means, such as X-ray or optical imaging. While neutron imaging has been demonstrated to achieve a spatial resolution below 10 μm and temporal resolution below 10 μs, the relatively low flux of neutron sources and the limitations of existing neutron detectors have, until now, dictated that these cannot be achieved simultaneously, which substantially restricts the applicability of neutron imaging to many fields of research that could otherwise benefit from its unique capabilities. In this work, we present an attenuation modeling approach to the quantification of sub-pixel dynamics in cyclic ensemble neutron image sequences of an automotive gasoline direct injector at a 5 μs time scale with a spatial noise floor in the order of 5 μm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Ultrafast nonequilibrium dynamics and high-harmonic generation in two-dimensional quantum spin Hall materials

For this work, we develop the theoretical framework of nonequilibrium ultrafast photonics in monolayer quantum spin Hall insulators supporting a multitude of topological states. In these materials, ubiquitous strong light-matter interactions in the femtosecond scale lead to nonadiabatic quantum dynamics, resulting in topology-dependent nonlinear optoelectronic transport phenomena. We investigate the mechanism driving topological Dirac fermions interacting with strong ultrashort light pulses and uncover various experimentally accessible physical quantities that encode fingerprints of the quantum material's topological electronic state from the high-harmonic generated spectrum. Our work sets the theoretical cornerstones to realize the full potential of time-resolved harmonic spectroscopy for understanding nonequilibrium processes in quantum topological systems and identifying topological invariants in two-dimensional quantum spin Hall solid state systems.

2-dimensional systems↗
DOE OSTI2021

Spectroscopic and Dynamical Studies of Highly Energized Small Polyatomic Molecules (End-of-Grant Report)

The aim of this research program has been to develop models for qualitative and quantitative understanding of complex processes in small molecules, such as vibronic coupling, predissociation, photodissociation, and isomerization. Simple models capture physical insights and lead to intuitive ideas that can enlighten a broad array of problems. Numerical fits can provide predictive power, but rarely impart insights into the underlying mechanisms responsible for the observed phenomena. This DOE supported program has prioritized a quantum mechanical understanding over a perfect numerical fit of spectra. Finding few-parameter models, when those parameters have physical meaning, allows the insights gained from one problem to be easily applied to related problems in other systems. The systems that have been under investigation include atmospherically relevant sulfur-containing compounds, various unimolecular dynamical processes of electronically excited acetylene, and the rovibrational dynamics of formaldehyde and SO 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes

In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future work to improve the predictive capabilities and generality of the models.

42 ENGINEERING↗
DOE OSTI2024

Extended dynamic mode decomposition for model reduction in fluid dynamics simulations

High computational cost and storage/memory requirements of fluid dynamics simulations constrain their usefulness as a predictive tool. Reduced-order models (ROMs) provide a viable solution to this challenge by extracting the key underlying dynamics of a complex system directly from data. We investigate the efficacy and robustness of an extended dynamic mode decomposition (xDMD) algorithm in constructing ROMs of three-dimensional cardiovascular computations. Focusing on the ROMs' accuracy in representation and interpolation, we relate these metrics to the truncation rank of singular value decomposition, which underpins xDMD and other approaches to ROM construction. Our key innovation is to relate the truncation rank to the singular values of the original flow problem. This result establishes a priori guidelines for the xDMD deployment and its likely success as a means of data compression and reconstruction of the system's dynamics from dominant spatiotemporal structures present in the data.

Mechanics↗