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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature

It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the overstructuring and slow diffusion predicted by most current density functional theory (DFT) models. The simulation results obtained in this distinct thermodynamic state are then compared with experimental data at ambient temperature based on the rationale that a higher temperature effectively recovers nuclear quantum effects (NQEs) that are missing in the classical AIMD simulations. In this work, we systematically examine the foundation of this assumption for several DFT models as well as for the many-body MB-pol model. Here, we find for the cases studied that a higher temperature does not correctly mimic NQEs at room temperature, which is especially manifest in significantly different three-molecule correlations as well as hydrogen bond dynamics. In many of these cases, the effects of NQEs are the opposite of the effects of carrying out the simulations at an elevated temperature.

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

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been recently characterized experimentally using the yield sooting index (YSI) methodology. This work aims to identify soot-relevant reaction pathways for three selected C6H15N amines, namely, dipropylamine (DPA), diisopropylamine (DIPA), and 3,3-dimethylbutylamine (DMBA) using ReaxFF molecular dynamics (MD) simulations and quantum mechanical (QM) calculations and to interpret the experimentally observed trends. ReaxFF MD simulations are performed to determine the important intermediate species and radicals involved in the fuel decomposition and soot formation processes. QM calculations are employed to extensively search for chemical reactions involving these species and radicals based on the ReaxFF MD results and also to quantitatively characterize the potential energy surfaces. Specifically, ReaxFF simulations are carried out in the NVT ensemble at 1400, 1600, and 1800 K, where soot has been identified to form in the YSI experiment. These simulations account for the interactions among test fuel molecules and pre-existing radicals and intermediate species generated from rich methane combustion, using a recently proposed simulation framework. ReaxFF simulations predict that the reactivity of the amines decrease in the order DIPA > DPA > DMBA, independent of temperature. Both QM calculations and ReaxFF simulations predict that C2H4, C3H6, and C4H8 are the main nonaromatic soot precursors formed during the decomposition of DPA, DIPA, and DMBA, respectively, and the associated reaction pathways are identified for each amine. Both theoretical methods predict that sooting tendency increases in the order DPA, DIPA, and DMBA, consistent with the experimentally measured trend in YSI. This work demonstrates that sooting tendencies and soot-relevant reaction pathways of fuels with unknown chemical kinetics can be identified efficiently through combined ReaxFF and QM simulations. Overall, predictions from ReaxFF simulations and QM calculations are consistent, in terms of fuel reactivity, major intermediates, and major nonaromatic soot precursors.

fuel decomposition↗
DOE OSTI2015

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C{sub 4}H{sub 4}N{sub 6}O{sub 5} Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derived EOS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

In this work we used ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT) and the projector-augmented wave (PAW) method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55±0.03 eV for carbon compared to 0.32±0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

Molecular dynamics computer simulation, Nuclear Pr↗
DOE OSTI2020

Influence of the vertex region on spin dynamics in artificial Kagome spin ice.

We present experimental and theoretical studies of spin-wave mode dynamics in artificial kagome spin ice vertices made of three identical 15-nm thick elongated Ni80Fe20 nanoislands (macrospins). We consider several possible configurations, from completely disjointed macrospins (full dipolar interelement interac-tions) to fully jointed macrospins (full dipolar-exchange interactions). Using angular-resolved magnetic field dependent broadband ferromagnetic resonance (FMR), we demonstrate the occurrence of a mode localized in the vertex region as indicated by the distinct behavior of the FMR spectra at different angles and configurations. Theoretical calculations using micromagnetic simulations support the existence, ori-gin, and behavior of this mode by interpreting it as a localized, quasi-uniform Kittel mode. Our findings pave the way for designing the most appropriate network consisting of ferromagnetic nanomagnets for specific application purposes in magnonics.

Bang, Wonbae↗
DOE OSTI2015

Batch crystallization of rhodopsin for structural dynamics using an X-ray free-electron laser

A new batch preparation method is presented for high-density micrometre-sized crystals of the G protein-coupled receptor rhodopsin for use in time-resolved serial femtosecond crystallography at an X-ray free-electron laser using a liquid jet. Rhodopsin is a membrane protein from the G protein-coupled receptor family. Together with its ligand retinal, it forms the visual pigment responsible for night vision. In order to perform ultrafast dynamics studies, a time-resolved serial femtosecond crystallography method is required owing to the nonreversible activation of rhodopsin. In such an approach, microcrystals in suspension are delivered into the X-ray pulses of an X-ray free-electron laser (XFEL) after a precise photoactivation delay. Here, a millilitre batch production of high-density microcrystals was developed by four methodical conversion steps starting from known vapour-diffusion crystallization protocols: (i) screening the low-salt crystallization conditions preferred for serial crystallography by vapour diffusion, (ii) optimization of batch crystallization, (iii) testing the crystal size and quality using second-harmonic generation (SHG) imaging and X-ray powder diffraction and (iv) production of millilitres of rhodopsin crystal suspension in batches for serial crystallography tests; these crystals diffracted at an XFEL at the Linac Coherent Light Source using a liquid-jet setup.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Response of Graphite to Dynamic Loading and Hypervelocity Jet Impacts

The compressive strengths of three varieties of high purity graphite, PCEA, NBG-18, and NBG-25, as well as the depth of penetration of small-scale charges into these materials was experimentally determined. These grades are similar in density, ranging from 1.80 – 1.85 g/cc, and nominal apparent porosity, ranging from 18% to 20%, but provide a wide range in maximum grain or particle size from 10s to 1000s of µm. Two very different manufacturing methods are also represented; PCEA is extruded while NBG-18 and NBG-25 are iso-molded. The quasistatic and dynamic strengths of each grade were determined on a load frame and split-Hopkinson pressure bar, respectively. The depth of penetration (DOP) of two small-scale shaped charges, the Teledyne RP-1 and RP-4, was determined against graphite. The global response of the RP-4 impacts was markedly different as the PCEA samples remained intact while all the NBG-25 samples split into 2 or 3 pieces after the jet penetration had completed. However, for all tests, the trusted DOPs fell within 2 cm. Preliminary hydrocode modeling of the penetration events used existing models that were not designed for graphite. The results can be tuned to reasonably reproduce the DOP, but the wound channel geometry is not reproduced well. A model designed for graphite would need to represent graphite’s non-linear and energy dissipation characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Molecular Dynamics Simulation of Fission Fragment Damage in Nuclear Fuel and Surrogate Material

We have performed classical molecular dynamics simulations of swift heavy ion damage, typical of fission fragments, in nuclear fuel (UO2) for energy deposition per unit length of 3.9 keV/nm. We did not observe amorphization. The damage mainly consisted of isolated point defects. Only about 1% of the displacements occur on the uranium sublattice. Oxygen Frenkel pairs are an order of magnitude more numerous than uranium Frenkel pairs in the primary damage state. In contrast, previous results show that the ratio of Frenkel pairs on the two sublattices is close to the stoichiometric ratio in ceria. These differences in the primary damage state may lead to differences in radiation response of UO2 and CeO2.

Molecular dynamics, radiation damage in materials,↗
DOE OSTI2016

River stage influences on uranium transport in a hydrologically dynamic groundwater-surface water transition zone

In this study, a well-field within a uranium (U) plume in the groundwater-surface water transition zone was monitored for a 3 year period for water table elevation and dissolved solutes. The plume discharges to the Columbia River, which displays a dramatic spring stage surge resulting from snowmelt. Groundwater exhibits a low hydrologic gradient and chemical differences with river water. River water intrudes the site in spring. Specific aims were to assess the impacts of river intrusion on dissolved uranium (U aq ), specific conductance (SpC), and other solutes, and to discriminate between transport, geochemical, and source term heterogeneity effects. Time series trends for U aq and SpC were complex and displayed large temporal and well-to-well variability as a result of water table elevation fluctuations, river water intrusion, and changes in groundwater flow directions. The wells were clustered into subsets exhibiting common behaviors resulting from the intrusion dynamics of river water and the location of source terms. Hot-spots in U aq varied in location with increasing water table elevation through the combined effects of advection and source term location. Heuristic reactive transport modeling with PFLOTRAN demonstrated that mobilized U aq was transported between wells and source terms in complex trajectories, and was diluted as river water entered and exited the groundwater system. While U aq time-series concentration trends varied significantly from year-to-year as a result of climate-caused differences in the spring hydrograph, common and partly predictable response patterns were observed that were driven by water table elevation, and the extent and duration of river water intrusion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Experimental evidence for dynamic friction on rock fractures from frequency-dependent nonlinear hysteresis and harmonic generation: Low-Frequency Torsional Dynamic Friction

Frictional properties affect the propagation of high-amplitude seismic waves across rock fractures and faults. Laboratory evidence suggests that these properties can be measured in active seismic surveys, potentially offering a route to characterizing friction in situ. Here, we present experimental results from a subresonance torsional modulus and attenuation apparatus that utilizes micron-scale sinusoidal oscillations to probe the nonlinear stress-strain relation at a range of strain amplitudes and rates. Nonlinear effects are further quantified using harmonic distortion; however, time series data best illuminate underlying physical processes. The low-frequency stress-strain hysteretic loops show stiffening at the sinusoid's static ends, but stiffening is reduced above a threshold frequency. This shape is determined by harmonic generation in the strain; the stress signal has no harmonics, confirming that the fractured sample is the source of the nonlinearity. These qualitative observations suggest the presence of rate-dependent friction and are consistent between fractures in three different rock types. We propose that static friction at the low strain rate part of the cycle, when given sufficient “healing” time at low oscillation frequencies, causes this stiffening cusp shape in the hysteresis loop. While rate-and-state friction is commonly used to represent dynamic friction, it cannot capture static friction or negative slip velocities. So we implement another dynamic friction model, based on the work of Dahl, which describes this process and produces similar results. Since the two models have a similar form, parameterizations of field data could constraint fault model inputs, such as specific location velocity strengthening or weakening properties.

58 GEOSCIENCES↗
DOE OSTI2014

Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks Using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy

The host–guest interaction between metal ions (Pt²⁺ and Cu²⁺) and a zirconium metal–organic framework (UiO-66-NH₂) was explored using dynamic nuclear polarization-enhanced ¹⁵N{¹H} CPMAS NMR spectroscopy supported by X-ray absorption spectroscopy and density functional calculations. The combined experimental results conclude that each Pt²⁺ coordinates with two NH₂ groups from the MOF and two Cl⁻ from the metal precursor, whereas Cu²⁺ do not form chemical bonds with the NH₂ groups of the MOF framework. Density functional calculations reveal that Pt²⁺ prefers a square-planar structure with the four ligands and resides in the octahedral cage of the MOF in either cis or trans configurations.

Guo, Zhiyong↗
DOE OSTI2018

Dynamic graphs, community detection, and Riemannian geometry

A community is a subset of a wider network where the members of that subset are more strongly connected to each other than they are to the rest of the network. In this paper, we consider the problem of identifying and tracking communities in graphs that change over time {dynamic community detection} and present a framework based on Riemannian geometry to aid in this task. Our framework currently supports several important operations such as interpolating between and averaging over graph snapshots. We compare these Riemannian methods with entry-wise linear interpolation and that the Riemannian methods are generally better suited to dynamic community detection. Next steps with the Riemannian framework include developing higher-order interpolation methods (e.g. the analogues of polynomial and spline interpolation) and a Riemannian least-squares regression method for working with noisy data.

dynamic community detection↗
DOE OSTI2019

Floquet dynamics of classical and quantum cavity fields

We show that the time-dependence of electromagnetic field in a periodically modulated cavity can be effectively analyzed using a Floquet map. The map relates the field states separated by one period of the drive; iterative application of the map allows to determine field configuration after arbitrary number of drive periods. For resonant and near-resonant drives, the map has stable and unstable fixed points, which are the loci of infinite energy concentration in the long time limit. The Floquet map method can be applied both to classical and quantum massless field problems, including the dynamical Casimir effect. The stroboscopic time evolution implemented by the map can be interpreted in terms of the wave propagation in a curved space, with the fixed points of the map corresponding to the black hole and white hole horizons. More practically, the map can be used to design protocols for signal compression/decompression, cooling, and sensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Dynamics of the EAG1 K{sup +} channel selectivity filter assessed by molecular dynamics simulations

EAG1 channels belong to the KCNH family of voltage gated potassium channels. They are expressed in several brain regions and increased expression is linked to certain cancer types. Recent cryo-EM structure determination finally revealed the structure of these channels in atomic detail, allowing computational investigations. In this study, we performed molecular dynamics simulations to investigate the ion binding sites and the dynamical behavior of the selectivity filter. Our simulations suggest that sites S2 and S4 form stable ion binding sites, while ions placed at sites S1 and S3 rapidly switched to sites S2 and S4. Further, ions tended to dissociate away from S0 within less than 20 ns, due to increased filter flexibility. This was followed by water influx from the extracellular side, leading to a widening of the filter in this region, and likely non-conductive filter configurations. Simulations with the inactivation-enhancing mutant Y464A or Na{sup +} ions lead to trapped water molecules behind the SF, suggesting that these simulations captured early conformational changes linked to C-type inactivation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Beyond the standard two-film theory: Computational fluid dynamics simulations for carbon dioxide capture in a wetted wall column

The standard two-film theory (STFT) is a diffusion-based mechanism that can be used to describe gas mass transfer across liquid film. Fundamental assumptions of the STFT impose serious limitations on its ability to predict mass transfer coefficients. To better understand gas absorption across liquid film in practical situations, a multiphase computational fluid dynamics (CFD) model fully equipped with mass transport and chemistry capabilities has been developed for solvent-based carbon dioxide (CO2) capture to predict the CO2 mass transfer coefficient in a wetted wall column. The hydrodynamics is modeled using a volume of fluid method, and the diffusive and reactive mass transfer between the two phases is modeled by adopting a one-fluid formulation. We demonstrate that the proposed CFD model can naturally account for the influence of many important factors on the overall mass transfer that cannot be quantitatively explained by the STFT, such as the local variation in fluid velocities and properties, flow instabilities, and complex geometries. The CFD model also can predict the local mass transfer coefficient variation along the column height, which the STFT typically does not consider.

Wang, Chao↗
DOE OSTI2019

Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. We explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.

Zarkadoula, Eva↗