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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
NASA NTRS1992

Instabilities of Shallow Dynamic Thermocapillary Liquid Layers

In the experiments reported here, correlation measurements with three fixed thermocouples and direct optical observations of the dynamically deformed liquid-gas interface were used to study the spatiotemporal structure of stable and unstable thermocapillary flows. The frequency, wavelength, phase speed, angle of propagation, and stability limits are reported for two geometrically different configurations of thermocapillary flow in side-heated thin liquid layers. A theoretical interpretation of the results is presented.

Schwabe, D.↗
DOE OSTI2025

Correlated Lattice Fluctuations in CsPbBr 3 Quantum Dots Give Rise to Long-Lived Electronic Coherence

Electronic coherence is central to numerous areas of science, from quantum biology to quantum materials. In quantum materials, lead-halide perovskite (LHP) quantum dots (QDs) have been shown to support electronic coherence through observation of coherent single-photon emission and superfluorescence arising from spatial coherence at low temperatures. In contrast, direct measurement of temporal coherence between exciton states has been lacking. Here, we employ coherent multi-dimensional spectroscopy to observe an electronic coherence between exciton states in CsPbBr 3 QDs that is long-lived at room temperature, surviving nearly three times longer than the electronic dephasing time. This observation of a long-lived electronic coherence at room temperature points to nearly perfectly correlated lattice fluctuations for each excitonic state in the superposition. In conclusion, these experiments reveal that the properties of LHP QDs extend to lattice dynamics that give rise to correlated fluctuations in the basis exciton states, a process that may next be optimized by design.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Anomalous phase separation in a correlated electron system: Machine-learning–enabled large-scale kinetic Monte Carlo simulations

Significance Phase separation is crucial to the functionalities of many correlated electron materials with notable examples including colossal magnetoresistance in manganites and high- T c superconductivity in cuprates. However, the nonequilibrium phase-separation dynamics in such systems are poorly understood theoretically, partly because the required multiscale modeling is computationally very demanding. With the aid of machine-learning methods, we have achieved large-scale dynamical simulations in a representative correlated electron system. We observe an unusual relaxation process that is beyond the framework of classical phase-ordering theories. We also uncover a correlation-induced freezing behavior, which could be a generic feature of phase separation in correlated electron systems.

Zhang, Sheng↗
DOE OSTI2026

Molecular origin of negative lithium transference in electrolytes with star-shaped multivalent anions

Large-scale molecular dynamics simulations illustrate that highly correlated cation–anion motion leads to negative t 0+ on the order of 1 in lithium electrolytes with star-shaped multivalent anions. Large multivalent anions have gained increasing attention for their potential to improve lithium transference in electrolytes. We employ large-scale molecular dynamics simulations based on the Onsager transport framework to investigate ion transport in a lithium electrolyte with star-shaped multivalent anions. The simulations show that t 0+, the cation transference number with respect to solvent velocity, is negative over a wide range of concentration. This is consistent with experimental data reported previously. The simulation-based Onsager transport coefficients reveal that the magnitudes of the cation–cation, anion–anion, and cation–anion correlations are comparable, a signature of highly correlated motion in the electrolyte. Examination of the cation solvation environment indicates the presence of strong cation–anion association across the entire concentration range, which leads to negative t 0+ on the order of −1. Both simulation and experiment also show that the maximum value of t 0+ reaches 0 when the cation concentration is c + = 0.4 M. This is the concentration at which the anions begin to spatially overlap, and lithium ions serve as dynamic linkers to balance cation–cation and cation–anion correlations. Our results provide molecular-level insights into the origin of transference in multivalent electrolytes.

Fang, Chao↗
DOE OSTI2019

Dynamical mean field theory simulations with the adaptive sampling configuration interaction method

In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological models and ab initio descriptions of real materials. Key to the DMFT process is the self-consistent map of the original system into an Anderson impurity model, the ground state of which is computed using an impurity solver. The power of the method is thus limited by the complexity of the impurity model the solver can handle. Simulating realistic systems generally requires many correlated sites. By adapting the recently proposed adaptive sampling configuration interaction (ASCI) method as an impurity solver, we enable much more efficient zero-temperature DMFT simulations. The key feature of the ASCI method is that it selects only the most relevant Hilbert space degrees of freedom to describe the ground state. This reduces the numerical complexity of the calculation, which will allow us to pursue future DMFT simulations with more correlated impurity sites than in previous works. Here, we present the ASCI-DMFT method and example calculations on the one- and two-dimensional Hubbard models that exemplify its efficient convergence and timing properties. We show that the ASCI approach is several orders of magnitude faster than the current best published ground-state DMFT simulations, which allows us to study the bath discretization error in simulations with small clusters, as well as to address cluster sizes beyond the current state of the art. Finally, our approach can also be adapted for other embedding methods such as density matrix embedding theory and self-energy embedding theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Unveiling the Structural Origins of Dynamic Diversity in Pd-Based Metallic Glasses

The β -relaxation is one of the major dynamic behaviors in metallic glasses (MGs) and exhibits diverse features. Despite decades of efforts, the understanding of its structural origin and contribution to the overall dynamics of MG systems is still unclear. Here two palladium-based Pd—Cu—P and Pd—Ni—P MGs are reported with distinct different β -relaxation behaviors and reveal the structural origins for the difference using the advanced X-ray photon correlation spectroscopy and absorption fine structure techniques together with the first-principles calculations. The pronounced β -relaxation and fast atomic dynamics in the Pd—Cu—P MG mainly come from the strong mobility of Cu atoms and their locally favored structures. In contrast, the motion of Ni atoms is constrained by P atoms in the Pd—Ni—P MG, leading to the weakened β -relaxation peak and sluggish dynamics. Finally, the correlation of atomic dynamics with microscopic structures provides a way to understand the structural origins of different dynamic behaviors as well as the nature of aging in disordered materials.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Solar Wind Influence on the Oxygen Content of Ion Outflow in the High-Altitude Polar Cap During Solar Minimum Conditions

We correlate solar wind and interplanetary magnetic field (IMF) properties with the properties of O(+) and H(+) during early 1996 (solar minimum) at altitudes between 5.5 and 8.9 R(sub E) geocentric using the Thermal Ion Dynamics Experiment (TIDE) on the Polar satellite. Throughout the high-altitude polar cap we observe H(+) to be more abundant than O(+). O(+) is found to be more abundant at lower latitudes when the solar wind speed is low (and Kp is low), while at higher solar wind speeds (and high Kp), O(+) is observed across most of the polar cap. The O(+) density and parallel flux are well organized by solar wind dynamic pressure, both increasing with solar wind dynamic pressure. Both the O(+) density and parallel flux have positive correlations with both V(sub SW)B(sub IMF) and E(sub SW). No correlation is found between O(+) density and IMF Bz, although a nonlinear relationship with IMF By is observed, possibly due to a strong linear correlation with the dynamic pressure. H(+) is not as highly correlated with solar wind and IMF parameters, although H(+) density and parallel flux are negatively correlated with IMF By and positively correlated with both V(sub SW)B(sub IMF) and E(sub SW). In this solar minimum data set, H(+) is dominant, so that contributions of this plasma to the plasma sheet would have very low O(+) to H(+) ratios.

Elliott, H. A.↗
DOE OSTI2015

General order parameter based correlation analysis of protein backbone motions between experimental NMR relaxation measurements and molecular dynamics simulations

Internal backbone dynamic motions are essential for different protein functions and occur on a wide range of time scales, from femtoseconds to seconds. Molecular dynamic (MD) simulations and nuclear magnetic resonance (NMR) spin relaxation measurements are valuable tools to gain access to fast (nanosecond) internal motions. However, there exist few reports on correlation analysis between MD and NMR relaxation data. Here, backbone relaxation measurements of {sup 15}N-labeled SH3 (Src homology 3) domain proteins in aqueous buffer were used to generate general order parameters (S{sup 2}) using a model-free approach. Simultaneously, 80 ns MD simulations of SH3 domain proteins in a defined hydrated box at neutral pH were conducted and the general order parameters (S{sup 2}) were derived from the MD trajectory. Correlation analysis using the Gromos force field indicated that S{sup 2} values from NMR relaxation measurements and MD simulations were significantly different. MD simulations were performed on models with different charge states for three histidine residues, and with different water models, which were SPC (simple point charge) water model and SPC/E (extended simple point charge) water model. S{sup 2} parameters from MD simulations with charges for all three histidines and with the SPC/E water model correlated well with S{sup 2} calculated from the experimental NMR relaxation measurements, in a site-specific manner. - Highlights: • Correlation analysis between NMR relaxation measurements and MD simulations. • General order parameter (S{sup 2}) as common reference between the two methods. • Different protein dynamics with different Histidine charge states in neutral pH. • Different protein dynamics with different water models.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Structural dynamics of N-ethylpropionamide clusters examined by nonlinear infrared spectroscopy

In this work, the structural dynamics of N-ethylpropionamide (NEPA), a model molecule of β-peptides, in four typical solvents (DMSO, CH{sub 3}CN, CHCl{sub 3}, and CCl{sub 4}), were examined using the N—H stretching vibration (or the amide-A mode) as a structural probe. Steady-state and transient infrared spectroscopic methods in combination with quantum chemical computations and molecular dynamics simulations were used. It was found that in these solvents, NEPA exists in different aggregation forms, including monomer, dimer, and oligomers. Hydrogen-bonding interaction and local-solvent environment both affect the amide-A absorption profile and its vibrational relaxation dynamics and also affect the structural dynamics of NEPA. In particular, a correlation between the red-shifted frequency for the NEPA monomer from nonpolar to polar solvent and the vibrational excitation relaxation rate of the N—H stretching mode was observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

TH-CD-207A-09: Stay On Target: Dynamic, Patient-Specific Templates of Fiducial Marker Clusters for IGRT

Purpose: Pancreatic SBRT relies on extremely accurate delivery of ablative radiation doses to the target, and intra-fractional tracking of fiducial markers can facilitate improvements in dose delivery. However, this requires algorithms that are able to find fiducial markers with high speed and accuracy. The purpose of this study was to develop a novel marker tracking algorithm that is robust against many of the common errors seen with traditional template matching techniques. Methods: Using CBCT projection images, a method was developed to create detailed template images of fiducial marker clusters without prior knowledge of the number of markers, their positions, or their orientations. Briefly, the method (i) enhances markers in projection images, (ii) stabilizes the cluster’s position, (iii) reconstructs the cluster in 3D, and (iv) precomputes a set of static template images dependent on gantry angle. Furthermore, breathing data were used to produce 4D reconstructions of clusters, yielding dynamic template images dependent on gantry angle and breathing amplitude. To test these two approaches, static and dynamic templates were used to track the motion of marker clusters in more than 66,000 projection images from 75 CBCT scans of 15 pancreatic SBRT patients. Results: For both static and dynamic templates, the new technique was able to locate marker clusters present in projection images 100% of the time. The algorithm was also able to correctly locate markers in several instances where only some of the markers were visible due to insufficient field-of-view. In cases where clusters exhibited deformation and/or rotation during breathing, dynamic templates resulted in cross-correlation scores up to 70% higher than static templates. Conclusion: Patient-specific templates provided complete tracking of fiducial marker clusters in CBCT scans, and dynamic templates helped to provide higher cross-correlation scores for deforming/rotating clusters. This novel algorithm provides an extremely accurate method to detect fiducial markers during treatment. Research funding provided by Varian Medical Systems to Miften and Jones.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Frequency-domain coherent multidimensional spectroscopy when dephasing rivals pulsewidth: Disentangling material and instrument response

Ultrafast spectroscopy is often collected in the mixed frequency/time domain, where pulse durations are similar to system dephasing times. In these experiments, expectations derived from the familiar driven and impulsive limits are not valid. This work simulates the mixed-domain four-wave mixing response of a model system to develop expectations for this more complex field-matter interaction. We also explore frequency and delay axes. We show that these line shapes are exquisitely sensitive to excitation pulse widths and delays. Near pulse overlap, the excitation pulses induce correlations that resemble signatures of dynamic inhomogeneity. We describe these line shapes using an intuitive picture that connects to familiar field-matter expressions. We develop strategies for distinguishing pulse-induced correlations from true system inhomogeneity. Our simulations provide a foundation for interpretation of ultrafast experiments in the mixed domain.

14 SOLAR ENERGY↗
NASA NTRS1977

Search for correlation between asteroid families and classes

A correlation between membership in a dynamically defined asteroid family and membership in a given asteroid spectral class is sought. Examination of 10 families each with five or more classified members indicates a correlation for the 4 families whose existence is best established, and no correlation for the remaining 6 families. This conclusion supports the break-up hypothesis for the origin of some families, while not contradicting that hypothesis for any family.

Hansen, O.↗
DOE OSTI2016

Barrierless association of CF 2 and dissociation of C 2 F 4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. In conclusion, our computed dissociation rate constants agree well with the recent experimental measurements.

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

A scalable variational method for estimating the latent infection-rate field of an outbreak

In this paper, we explore whether the infection-rate of a disease can serve as a robust monitoring variable in epidemiological surveillance algorithms. The infection-rate is dependent on population mixing patterns that do not vary erratically day-to-day; in contrast, daily case-counts used in contemporary surveillance algorithms are corrupted by reporting errors. The technical challenge lies in estimating the latent infection-rate from case-counts. Here we devise a Bayesian method to estimate the infection-rate across multiple adjoining areal units, and then use it, via an anomaly detector, to discern a change in epidemiological dynamics. We extend an existing model for estimating the infection-rate in an areal unit by incorporating a Markov random field model, so that we may estimate infection-rates across multiple areal units, while preserving spatial correlations observed in the epidemiological dynamics. To carry out the high-dimensional Bayesian inverse problem, we develop an implementation of mean-field variational inference specific to the infection model and integrate it with the random field model to incorporate correlations across counties. The method is tested on estimating the COVID-19 infection-rates across all 33 counties in New Mexico using data from the summer of 2020, and then employing them to detect the arrival of the Fall 2020 COVID-19 wave. We perform the detection using a temporal algorithm that is applied county-by-county. We also show how the infection-rate field can be used to cluster counties with similar epidemiological dynamics.

60 APPLIED LIFE SCIENCES↗
NASA NTRSDate not supplied

An Examination of Autumn Southern Polar Ozone Tendencies and the Residual Circulation in MERRA-2 Products

Changes in lower stratospheric ozone caused by dynamical transport can be difficult to characterize and thus are sometimes difficult to distinguish from chemical losses. Correlations between ozone changes and various dynamical proxies (e.g., the eddy heat flux) from year to year can be of interest, but they do little in themselves to explain the ozone transport mechanisms behind such correlations. In this study, we use products from the Modern-Era Retrospective analysis for Research and Applications Version 2 (MERRA-2) to calculate the ozone mass flux, integrating it in space and time over the upper tropospheric/lower stratospheric Southern polar cap during periods when little chemical loss is expected. The ozone mass flux is expressed in terms of components of the residual circulation of the Transformed Eulerian Mean (TEM, i.e., 𝑣𝑣̅ ∗and 𝑤𝑤(∗) as well as eddy mixing terms. We relate these terms to the local ozone mass tendency ("#! "$ ), similarly integrated, and we find that the interannual variability of the ozone changes are strongly related to the residual meridional circulation and the meridional eddy mixing terms. These directly calculated dynamical transport terms provide clearer ozone proxies. Removing these advective terms from a long-term ozone time series can more effectively reveal ozone variations and long-term trends, specifically those caused by photochemical production and losses (e.g., human-produced ozone depletion).

Ozone↗
DOE OSTI2021

Modeling Microstructural Effects on Heterogeneous Temperature Fields within Polycrystalline Explosives

The paper addresses the role of crystal anisotropy on the evolution of heterogeneous temperature fields in plastic-bonded explosives (PBXs) under conditions of weak shock. The modeling approach is based on simplified idealizations of PBX microstructure including RDX grains and estane binder regions subjected to velocity boundary conditions representative of impact conditions in situ. The constitutive description of the microstructure constituents includes a dislocation-based, anisotropic, single crystal plasticity model for the explosive grains and a linear viscoelastic model to represent the estane binder. Large suites of simulations were used to systematically study the correlation in heating of the grains with local wave dynamics, crystal orientation, and the microstructural neighborhood. These correlations were identified through the selection of characteristics of crystal anisotropy including oriented wave speeds and Taylor factor. A key observation is that the wave dispersion within a certain distance from the impact interface plays a dominant role in the temperature field. Beyond this distance, individual crystal orientations play a more dominant role, but cannot entirely account for the observed heterogeneity without consideration of the local microstructure neighborhood.

42 ENGINEERING↗
DOE OSTI2021

Dynamics of Polymerization and Gelation in Epoxy Nanocomposites via X-ray Photon Correlation Spectroscopy

The details of the curing process of epoxy resins are notoriously difficult to ascertain, hampering polymer matrix composite manufacturing. Here, the curing of a series of six epoxy resins containing dilute spherical nanoparticles was investigated via X-ray photon correlation spectroscopy (XPCS). The resin formulation was varied to achieve a range of crosslink densities and topologies. Prior to gelation, the viscosities obtained from XPCS agreed with bulk rheology. A clear dynamic transition was detected in all samples, where the q-scaling changes from approximately q2 .2 to q 1 , indicating a transition from sub-diffusive to ballistic-like nanoparticle motion. For the samples with a high crosslink density, this change was abrupt and coincided with gelation, and there was no evidence of crosslink heterogeneity. Chain entanglement played a role in the transition for samples with lower crosslink density. Finally, this work reveals the potential of XPCS to deliver new quantitative insights into the curing process of thermosetting resins.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stretched exponential magnetic relaxation dynamics in artificial square ice revealed through x-ray photon correlation spectroscopy

X-ray photon correlation scattering measurements are undertaken on a thermally active artificial spin ice based on the square lattice, referred to as artificial square ice, to probe the fluctuation timescales as a function of temperature as the system passes through the paramagnetic-antiferromagnetic phase transition, which belongs to the two-dimensional Ising universality class. In the paramagnetic regime, a single exponential timescale is seen, whereas at and below the critical temperature, a stretched exponential decorrelation is observed, with the stretching exponent decreasing from unity down to below one-half as the temperature reduces. This trend is confirmed by kinetic Monte Carlo simulations of a simplified point-dipolar square ice system, and is in agreement with past theoretical work on the kinetic Ising model where stretched exponential relaxation due to equilibrium domain wall dynamics below the critical temperature was found.

36 MATERIALS SCIENCE↗