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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Influence of baroclinic vorticity production on unsteady drag coefficient in shock–particle interaction

The influence of baroclinic vorticity production on the unsteady drag coefficient in shock–particle interaction is numerically studied in this work. Numerical simulations are performed for shock–particle interaction utilizing a high–resolution axisymmetric solver for the Euler equations that allows for multi-material interface and shock propagation in both the particle and surrounding medium. We consider an aluminum particle in nitromethane and allow for particle deformation. We compute the vorticity production and unsteady drag coefficient as a function of time to explain the complex physical mechanisms that occur during shock–particle interaction. We observe baroclinic vorticity production as the shock propagates over the particle and find that the vorticity is primarily generated at the surface of the particle. After the passage of the shock over the particle, the generated vortex traverses downstream, thus creating a sharpened particle edge and low pressure on the downstream side of the particle, followed by the trapping of the vortex at the particle edge. These mechanisms lead to the generation of a quasi-steady drag force even after the passage of the shock, thus suggesting the importance of baroclinic vorticity production to the unsteady drag coefficient. Finally, we compute the unsteady drag coefficient for various shock Mach numbers and particle ellipticities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. In this work, we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A collective elastic fluctuation mechanism for decoupling and stretched relaxation in glassy colloidal and molecular liquids

We propose a microscopic theory for the decoupling of self-diffusion and structural relaxation in glass-forming liquids within the Elastically Collective Nonlinear Langevin Equation (ECNLE) activated dynamics framework. Our central hypothesis is that the heterogeneity relevant to this problem is static fluctuations of local density on the scale of 3–4 particle diameters and how this changes local packing correlations. These fluctuations modify the degree of dynamical cage expansion that mechanistically couples intracage large amplitude hopping and longer range collective elasticity in ECNLE theory. Decoupling only emerges in the deeply supercooled regime where the strongly temperature dependent elastic barrier becomes non-negligible relative to its noncooperative local analog. The theory makes predictions for various aspects of the decoupling phenomenon, including apparent fractional power law Stokes-Einstein behavior, that appear to be consistent with experiments and simulations on hard sphere fluids and molecular liquids. Of central importance is a microscopic connection between the barrier fluctuation variance and most probable barrier height. Sensible results are also obtained for the nonexponential stretching of a generic relaxation time correlation function and its temperature evolution. Nonuniversality can arise from the relative importance of the local and collective barriers (related to fragility) and the precise magnitude of the length scale that defines the transition from local cage to elastic physics. Comparison is made with a traplike model based on a Gaussian distribution of barriers.

Xie, Shi-Jie (ORCID:0000000333174720)↗
DOE OSTI2020

Charge transfer rate constants for the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation

Charge transfer rate constants were calculated for the carotenoid-porphyrin-C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran. The calculation was based on mapping the all-atom anharmonic Hamiltonian of this system onto the spin-boson Hamiltonian. The mapping was based on discretizing the spectral density from the time correlation function of the donor–acceptor potential energy gap, as obtained from all-atom molecular dynamics simulations. Different spin-boson Hamiltonians were constructed for each of the possible transitions between the three excited electronic states in two different triad conformations. The rate constants of three possible transitions were calculated via the quantum-mechanically exact Fermi’s golden rule (FGR), as well as a progression of more approximate expressions that lead to the classical Marcus expression. The advantage of the spin-boson approach is that once the mapping is established, the quantum-mechanically exact FGR and the hierarchy of approximations are known in closed form. The classical Marcus charge transfer rate constants obtained with the spin-boson Hamiltonians were found to reproduce those obtained from all-atom simulations with the linearized semiclassical approximation, thereby confirming the equivalence of the two approaches for this system. Furthermore, within the spin-boson Hamiltonian, we also found that the quantum-mechanically exact FGR rate constants were significantly enhanced compared to the classical Marcus theory rate constants for two out of three transitions in one of the two conformations under consideration. The results confirm that mapping to the spin-boson model can yield accurate predictions for charge transfer rate constants in a system as complex as CPC 60 dissolved in tetrahydrofuran.

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

Spectral sensor error analysis for measuring x-ray radiation drive using the DANTE diagnostic toward inertial confinement fusion experiments

DANTE is a diagnostic used to measure the x-radiation drive produced by heating a high-Z cavity (“hohlraum”) with high-powered laser beams. It records the spectrally and temporally resolved radiation flux at x-ray energies between 50 eV and 20 keV. Each sensor configuration on DANTE is composed of filters, mirrors, and x-ray diodes to define 18 different x-ray channels whose output is voltage as a function of time. The absolute flux is then determined from the photometric calibration of the sensor configuration and a spectral reconstructing algorithm. The reconstruction of the spectra vs time from the measured voltages and known response of each channel has presented challenges. Here we demonstrate a novel approach here for quantifying the error on the determined flux based on the channel sensor configuration and most commonly used reconstruction algorithm. In general, we find that the integrated spectral flux from a hohlraum can robustly be reconstructed (within ~14%) using a traditional unfold approach with as few as ten channels due to the underlying assumption of a largely Planckian spectral intensity distribution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A purely kinetic description of the evaporation of water droplets

The process of water evaporation, although deeply studied, does not enjoy a kinetic description that captures known physics and can be integrated with other detailed processes such as drying of catalytic membranes embedded in vapor-fed devices and chemical reactions in aerosol whose volumes are changing dynamically. In this work, we present a simple, three-step kinetic model for water evaporation that is based on theory and validated by using well-established thermodynamic models of droplet size as a function of time, temperature, and relative humidity as well as data from time-resolved measurements of evaporating droplet size. Additionally, the kinetic mechanism for evaporation is a combination of two limiting processes occurring in the highly dynamic liquid-vapor interfacial region: direct first order desorption of a single water molecule and desorption resulting from a local fluctuation, described using third order kinetics. The model reproduces data over a range of relative humidities and temperatures only if the interface that separates bulk water from gas phase water has a finite width, consistent with previous experimental and theoretical studies. The influence of droplet cooling during rapid evaporation on the kinetics is discussed; discrepancies between the various models point to the need for additional experimental data to identify their origin.

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

On the molecular correlations that result in field-dependent conductivities in electrolyte solutions

Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ionic conductivity in electrolyte solutions. We consider solutions modeled with both implicit and explicit solvents, with different dielectric properties, and at multiple concentrations. Implicit solvent models at low concentrations and small dielectric constants exhibit strongly field-dependent conductivities. We compare these results to Onsager-Wilson theory of the Wien effect, which provides a qualitatively consistent prediction at low concentrations and high static dielectric constants but is inconsistent away from these regimes. The origin of the discrepancy is found to be increased ion correlations under these conditions. Explicit solvent effects act to suppress nonlinear responses, yielding a weakly field-dependent conductivity over the range of physically realizable field strengths. By decomposing the relevant time correlation functions, we find that the insensitivity of the conductivity to the field results from the persistent frictional forces on the ions from the solvent. Our findings illustrate the utility of nonequilibrium response theory in rationalizing nonlinear transport behavior.

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

Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

We report the kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations account not only for the aggregation of particles but also for their fragmentation in a thermodynamically consistent manner. Numerical simulations are performed, yielding the distribution of particle concentrations as a function of time. In addition to that, analytical expressions are obtained for all the distinct steps and regimes of the condensation kinetics, which facilitates the analysis of the numerical results and allows one to study the sensitivity of the kinetic behavior to the variation of system parameters. The latter is important because the numerical values of many parameters are not reliably known at present. The theory of the kinetics of first-order phase transitions is found adequate to describe the general kinetic trends of carbon condensation, as described by the rate equations. Such physical phenomena and processes as the coagulation, nucleation, growth, and Ostwald ripening are observed, and their dependence on various system parameters is studied and reported. It is believed that the present work will become useful when analyzing the present and future results for the kinetics of carbon condensation, obtained from experiments or atomistic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploring leakage in dielectric films via automated experiments in scanning probe microscopy

Here electronic conduction pathways in dielectric thin films are explored using automated experiments in scanning probe microscopy (SPM). In this study, we use large field of view scanning to identify the position of localized conductive spots and develop an SPM workflow to probe their dynamic behavior at higher spatial resolution as a function of time, voltage, and scanning process in an automated fashion. Using this approach, we observe the variable behaviors of the conductive spots in a 20-nm-thick ferroelectric Hf 0.54 Zr 0.48 O 2 film, where conductive spots disappear and reappear during continuous scanning. There are also fresh conductive spots that develop during scanning. The automated workflow is universal and can be integrated into a wide range of microscopy techniques, including SPM, electron microscopy, optical microscopy, and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Renormalization of excitonic properties by polar phonons

Here we employ quasiparticle path integral molecular dynamics to study how the excitonic properties of model semiconductors are altered by electron–phonon coupling. We describe ways within a path integral representation of the system to evaluate the renormalized mass, binding energy, and radiative recombination rate of excitons in the presence of a fluctuating lattice. To illustrate this approach, we consider Fröhlich-type electron–phonon interactions and employ an imaginary time influence functional to incorporate phonon-induced effects nonperturbatively. The effective mass and binding energies are compared with perturbative and variational approaches, which provide qualitatively consistent trends. We evaluate electron-hole recombination rates as mediated through both trap-assisted and bimolecular processes, developing a consistent statistical mechanical approach valid in the reaction limited regime. These calculations demonstrate how phonons screen electron–hole interactions, generically reducing exciton binding energies and increasing their radiative lifetimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulating single-particle dynamics in magnetized plasmas: The RMF code

The RMF (Rotating Magnetic Field) code is designed to calculate the motion of a charged particle in a given electromagnetic field. It integrates Hamilton’s equations in cylindrical coordinates using an adaptive predictor-corrector double-precision variable-coefficient ordinary differential equation solver for speed and accuracy. RMF has multiple capabilities for the field. Particle motion is initialized by specifying the position and velocity vectors. Here, the six-dimensional state vector and derived quantities are saved as functions of time. A post-processing graphics code, XDRAW, is used on the stored output to plot up to 12 windows of any two quantities using different colors to denote successive time intervals. Multiple cases of RMF may be run in parallel and perform data mining on the results. Recent features are a synthetic diagnostic for simulating the observations of charge-exchange-neutral energy distributions and RF grids to explore a Fermi acceleration parallel to static magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra

Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here, we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is applicable to systems with large numbers of excited states and complex chemical environments. We achieve this by representing the initial conditions as sums of pure states and unfolding multi-time correlation functions into the Schrödinger picture. By doing this, we show that one can obtain significant improvements in accuracy over the previously used projected Ehrenfest approach and that these benefits are particularly pronounced in cases where the initial condition is a coherence between excited states. While such initial conditions do not arise when calculating linear electronic spectra, they play a vital role in capturing multidimensional spectroscopies. We demonstrate the performance of our method by showing that it is able to quantitatively capture the exact linear, 2D electronic spectroscopy, and pump–probe spectra for a Frenkel exciton model in slow bath regimes and is even able to reproduce the main spectral features in fast bath regimes.

Chemistry↗
DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Multichannel Doppler fiber-imager spectrometer for spatiotemporal characterization of high-intensity laser-driven plasmas

Here, we demonstrate a flexible multichannel fiber-based imaging Doppler spectrometer to characterize plasmas in high intensity (≥1 × 10 18 W/cm 2 ) laser-plasma experiments at high repetition rates. This instrument collects data from ×21 different plasma locations combining optical fibers and a single imaging spectrometer. This diagnostic maps the plasma velocity evolution as a function of time with sub-pico-second resolution. Experimental results showing 2D velocity measurements of plasma with 20 μm spatial resolution are presented. Intensities of the order of 10 18 W/cm 2 were used to generate a plasma, while a much less intense, frequency doubled (400 nm), probe beam (10 11 W/cm 2 ) was used to measure the Doppler shift from the plasma critical surface. The instrument can be scaled to a larger number of channels (e.g., 100) still using a single spectrometer.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Formation of a spherical plasma liner for plasma-jet-driven magneto-inertial fusion

Plasma-jet-driven magneto-inertial fusion is an alternative approach to controlled nuclear fusion, which aims to utilize a line-replaceable dense plasma liner as a repetitive spherical compression driver. In this experiment, first measurements of the formation of a spherical argon plasma liner formed from 36 discrete pulsed plasma jets are obtained on the Plasma Liner Experiment. Properties including liner uniformity and morphology, plasma density, temperature, and ram pressure are assessed as a function of time throughout the implosion process and indicate an apparent transition from initial kinetic inter-jet interpenetration to collisional regime near stagnation times, in accordance with theoretical expectation. A lack of primary shock structures between adjacent jets during flight implies that arbitrarily smooth liners may be formed by way of corresponding improvements in jet parameters and control. The measurements facilitate the benchmarking of computational models and understanding the scaling of plasma liners toward fusion-relevant energy density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Forming a database to study reversed magnetic shear from the National Spherical Torus eXperiment using machine learning

Achieving a long-lived reversed magnetic shear (RMS) target plasma in the National Spherical Torus eXperiment Upgrade will require developing various sustainment scenarios. To help with the ongoing plasma control efforts, the development of a new analysis for the motional Stark effect (MSE) diagnostic using a machine learning algorithm, namely, MSE-ML, is described. MSE-ML will be used to identify patterns during RMS discharges, some of which suffer magnetohydrodynamic (MHD) events resulting in current redistribution and monotonic q-profiles. A database consisting of q and magnetic shear profiles is being constructed primarily based on the existing National Spherical Torus eXperiment data with equilibrium reconstructions constrained by the magnetic field pitch angle profile measured using the multi-channel MSE diagnostic. An unsupervised k-means clustering of the data is developed to study the RMS formation as a function of time. The initial clustering from the q-profiles shows significant differences in both amplitude and the duration of the RMS period. As a goal, the clustering results that detect and distinguish shots with substantial and sustained RMS are to be used as a preprocessing step in a supervised algorithm to identify the underlying conditions that lead to long-lasting improved confinement with RMS. Another aim of the MSE-ML study is to identify precursors of RMS-destroying MHD events in either derived data such as the q-profile or directly measured data such as the magnetic field pitch angle profile.

Uzun-Kaymak, I. U. (ORCID:0000000276251493)↗
DOE OSTI2025

Cosmic ray radiography of a human phantom

Cosmic ray muons that reach the earth's surface provide a natural source of radiation that is used for radiography. In this paper, we show that radiography using the cosmic radiation background provides a method that can be used to monitor bulk aspects of human anatomy. We describe a method that can be used to measure changes in patients as a function of time by cosmic ray muon radiography. Modeling shows muon tomography could provide hourly readouts of parameters such as lung density with sufficient sensitivity to detect the time changes in the inflammation of the lungs in, e.g., COVID patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

In situ synchrotron x-ray studies of epitaxial SrCoO x films during ionic liquid gating

The manipulation of ions in complex oxide materials can be used to mimic brain-like plasticity through changes to the resistivity of a neuromorphic device. Advances in the design of more energy efficient devices require improved understanding of how ions migrate within a material and across its interface. We investigate the exchange of oxygen and hydrogen in a model SrCoO x epitaxial film—a material that transitions between a ferromagnetic metal and antiferromagnetic insulator depending on the oxygen concentration. Changes to the film during ionic liquid gating were measured by in situ synchrotron x-ray techniques as a function of time and gate voltage, examining the reversibility of the oxide over one complete gating cycle. We find that the out-of-plane lattice constant and oxygen vacancy concentration of SrCoO x are largely reversible although changes were observed in the ordered vacancy structure. Our results provide much needed insight into electrolyte-gated phase behavior in the transition metal oxides.

Li, Yan [Argonne National Laboratory (ANL), Argonn↗