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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Automated Technique for the Detection of Step-Like Solar Wind Dynamic Pressure Changes: Application to the Response of the Transpolar Potential to Solar Wind Dynamic Pressure Fronts

The input from the solar wind (SW) and the accompanying Interplanetary Magnetic Field (IMF) is the defining feature of the solar wind-magnetosphere interactions. One of the most important SW drivers is the solar wind dynamic pressure, and most significantly its sharp changes known as pressure fronts. Sudden enhancements in solar wind dynamic pressure, SWP, have been shown to lead to intensification of the auroral electrojets (and Region 1 field-aligned currents), increase in auroral emissions, and significant enhancement in ionospheric convection and the transpolar potential. Case studies of the interaction between pressure fronts and the terrestrial space environment shed great light on their importance to the structure and dynamics of the system. However, thorough understanding of the interaction requires fully statistical investigations. These statistical studies require a large number of suitable pressure front events. In the past these have been obtained through laborious manual inspection of solar wind data. We present an automated procedure that identifies sudden step enhancements in SWP that satisfy a desired set of limiting step-like characteristics, such as magnitude of the change, sign of the change (positive/negative), and rate of change. The procedure yields a list of suitable events, along with their step features within minutes. The technique is tested for missed events and false positives by direct comparison to manual inspection of the data. Its utility is illustrated by application to the statistical effect of pressure fronts to the transpolar potential as measured by the Assimilative Mapping of Ionospheric Electrodynamics (AMIE) technique.

A. Boudouridis↗
DOE OSTI2019

Coupling Power System Dynamics and Building Dynamics to Enable Building-to-Grid Integration

The interactions between power system dynamics and building dynamics are usually ignored or over-simplified in existing power systems and building modeling and simulation tools, which limits how system modeling can sup-port Building-to-Grid integration. This paper discusses a new approach to consider those interactions by model-ing motor-driven building devices or systems. The motor-driven model is based on simplified mechanical rotation equations and allows us to study the coupling relationship between frequency/voltage in the power system and motor-driven device operation. This model is validated by performing one proof-of-concept case study with Modelica. The simulation results suggest that the proposed model can yield better representations of these interactions than the existing simplified models, especially the ones with the fast transient dynamics.

Buildings-to-grid integration, motor, coupling sim↗
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 OSTI2019

Coupling computational fluid dynamics with the high resolution rapid refresh model for forecasting dynamic line ratings

This study looks at forecasted dynamic line ratings in southern Idaho by using data from the High Resolution Rapid Refresh (HRRR) model for forecasted weather conditions. The HRRR model can provide accurate 18- hour forecasts with a 15-minute temporal resolution. Typical static ratings used for over head transmission lines use overly conservative assumptions for local weather conditions, such as using the maximum solar irradiance or temperature measured during the summer combined with low wind speed for an entire season. The HRRR forecast model used here has a high spatial resolution to provide local forecast conditions along the entire length of a transmission line. The area that is of interest in this study is in southern Idaho spanning a total of 15,000 square kilometers. The forecasted weather data is coupled with a computational fluid dynamics model of the wind in the region to improve the resolution to an even finer scale for resolving local convective cooling rates on each individual transmission line midpoint span. This high fidelity approach can be used to find the minimum ampacity limit across all given midpoints of a transmission line to determine the absolute minimum to be used for the line rating. The ability to increase the line rating above the conservative static approach with the forecasted weather data provides a large potential to alleviate congestion and provide data for the utility market transactions. Furthermore, this study shows that for the region of interest, using forecasted weather data coupled with CFD modeling will calculate DLR ampacity rating above static about 90% of the time, with only a small relative error in the forecasted ampacity over time.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Computational Fluid Dynamics Modeling of Bacillus anthracis Spore Deposition in Rabbit and Human Respiratory Airways

Three-dimensional computational fluid dynamics and Lagrangian particle deposition models were developed to compare the deposition of aerosolized Bacillus anthracis spores in the respiratory airways of a human with that of the rabbit, a species commonly used in the study of anthrax disease. The respiratory airway geometries for each species were derived from computed tomography (CT) or µCT images. Both models encompassed airways that extended from the external nose to the lung with a total of 272 outlets in the human model and 2878 outlets in the rabbit model. All simulations of spore deposition were conducted under transient, inhalation-exhalation breathing conditions using average species-specific minute volumes. The highest exposure concentration was modeled in the rabbit based upon prior acute inhalation studies. For comparison, human simulation was also conducted at the same concentration. Results demonstrated that regional spore deposition patterns were sensitive to airway geometry and ventilation profiles. Due to the complex airway geometries in the rabbit nose, higher spore deposition efficiency was predicted in the upper conducting airways compared to the human at the same air concentration of anthrax spores. As a result, higher particle deposition was predicted in the conducting airways and deep lung of the human compared to the rabbit lung due to differences in airway branching pattern. This information can be used to refine published and ongoing biokinetic models of inhalation anthrax spore exposures, which currently estimate deposited spore concentrations based solely upon exposure concentrations and inhaled doses that do not factor in species-specific anatomy and physiology.

bacillus anthracis↗
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↗