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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Fragile-to-strong transition in liquid As 2 S 3 under pressure: The effect of melt metallization

The well-known classification of glass-forming melts into fragile and strong liquids has several notable exceptions, including water, silica, and certain phase-change materials (PCMs). These exceptional fluid systems exhibit a fragile-to-strong transition (FST) upon cooling: a transformation from a high-temperature liquid with fast atomic dynamics, low viscosity, and low flow activation energy, to a viscous supercooled melt with high energy barriers near the glass transition temperature T g . This behavior is critically important for non-volatile memories, photonic tensor cores, reconfigurable metamaterials, and other devices, that use PCMs, enabling nanosecond-scale crystallization in the fragile regime and long data retention in the strong regime near or below T g . A significant structural transformation is expected between these two viscosity regimes, along with a semiconductor-metal (SC-M) transition upon heating, driven by high internal pressure and associated density increase. By applying high external pressure to the canonical low-conducting chalcogenide melt As 2 S 3 , we observed both the FST and the SC-M transition, occurring simultaneously within the same domain of the P, T−phase space. These findings suggest that the FST is not limited to a few exceptional liquids but is a common phenomenon, at least in systems that exhibit melt metallization within specific regions of their P, T−phase diagrams.

first-principles molecular dynamics↗
DOE OSTI2021

Structure of ice confined in silica nanopores

Observed anomalous thermodynamic properties of confined water such as deviations in the melting point and freezing point motivate the determination of the structure of confined water as a function of pore size and temperature. Here, we investigate the dynamic evolution of the structure of confined ice in SBA-15 porous materials with pore diameters of 4 nm, 6 nm, and 8 nm at temperatures ranging from 183 K to 300 K using in operando Wide-Angle X-Ray Scattering (WAXS) measurements, X-Ray Partial Distribution Function (PDF) measurements, and classical Molecular Dynamics (MD) simulations. Formation of hexagonal ice structures is noted in all the three pore sizes. In silica nanopores with diameters of 4 nm, cubic ice formation is noted in addition to hexagonal ice. Longer lasting hydrogen bonds and longer residence times of the water molecules in the first coordination shell contribute to observed crystalline organization of ice in confinement. Self-diffusion coefficients of confined liquid water, predicted from classical MD simulations, are four orders of magnitude higher compared to ice formed in confinement. These experimental and simulation results provide comprehensive insights underlying the organization of confined water and ice in silica nanopores and the underlying physico-chemical interactions that contribute to the observed structures.

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

Elevation distributed micro-climatology data in a coastal glaciated watershed

Air temperature, ground temperature and relative humidity data were collected in a longitudinal transect of the Nooksack watershed at varying elevations from 500 to 1800 m above sea level. Data were collected by anchoring sensors from trees above winter snow levels and shaded from direct solar radiation. Paired sensors were also buried 3 cm under ground near each air temperature sensor to determine snow absence or presence. Select sites included relative humidity sensors to indicate whether precipitation was occurring. Data were collected every 3-4 h from December 2015 to Sept 2018 (with ongoing collection). Code for analysis of daily mean, minimum, maximum, and temperature change with elevation (lapse rates) are available on Github (https://doi.org/10.5281/zenodo.3239539). The sensor download and intermediate data products are available on HydroShare at (http://www.hydroshare.org/resource/222e832d3df24dea9bae9bbeb6f4219d) with publicly accessible visualization available from the Nooksack Observatory at data.cuahsi.org. Hydrologic models are generally structured with a single annual average lapse rate parameter which assumes a linear temperature gradient with elevation. The daily data (2016-2018) is used as part of ongoing studies on the non-linear dynamics and temporal variability of temperature with elevation to improve assessments of watershed function and salmon habitat.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Addition of Chloroform in a Solvent-in-Salt Electrolyte: Outcomes in the Microscopic Dynamics in Bulk and Confinement

Solvent-in-salt electrolytes (SISEs) are a promising alternative to the electrolytes currently used in commercial devices. Despite the SISEs’ advantages, their utilization is not yet realized due to the poor mobility of their chemical species. Here, we explore this problem by adding chloroform to a SISE formed by acetonitrile and a Li-salt. First, we performed illustrative cycling experiments to highlight the potential of this approach. Then, we focused on the description of the microscopic dynamics of the electrolytes and exposed the relevant aspects to be considered for their optimal performance. While the conductivity at low temperatures may be enhanced by the addition of chloroform, only subtle changes occur at room temperature. As revealed by molecular dynamics simulations and quasielastic neutron scattering (QENS) experiments, this effect is related to the preservation of the structure expected for a highly concentrated solution and promotion of the formation of ionic aggregates. These outcomes occur despite the increase in the overall mobility of the chemical species. The dynamics of the electrolytes in porous carbon was also investigated using QENS. In these circumstances, low concentrations of chloroform lead to diffusivities of the molecular species higher than those observed for the bulk electrolytes. As chloroform’s concentration increases, no further changes in the diffusivities are observed. Nonetheless, chloroform is mostly immobilized on the carbon surfaces and this behavior may be intensified at compositions closer to the eutectic mixture.

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

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and collective dynamics in their robust description of enthalpic and entropic contributions, which can have significant impact on reaction free energy landscapes. This contrasts with standard ab initio static approaches that are based on assessing reaction free energies from various coarse-grained descriptions of the reaction potential energy surface. Enhanced sampling ab initio molecular dynamics opens the way to first principles simulations of systems of increasing complexity like solid/liquid catalytic interfaces. Here, we aim at guiding the reader through the basis of these techniques, summarizing their fundamental theoretical and practical aspects, and reviewing the relevant literature in the field. After a brief introduction to the problem, we will illustrate the advantage of using molecular simulations to include finite temperature effects, examine the most common ab initio techniques currently in use, describe their application to solid state heterogeneous catalysts, and finally critically review the most popular enhanced sampling techniques used in computational catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Debye-Waller factor of disordered solids: The case for amorphous silicon

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (α-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in α-Si networks. It has been observed that the MSDs associated with tetrahedrally bonded Si atoms are considerably lower than their dangling-bond counterparts—originating from isolated and vacancy-induced clustered defects—and those on the surface of microvoids, leading to an asymmetric non-Gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in α-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of α-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of α-Si at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Low-temperature relaxations in amorphous polyolefins

The dynamic mechanical relaxation behavior of two series of amorphous polyolefins, was investigated from 4.2 K to the glass transition. Most of the polymers show a damping maximum or plateau in the 40 to 50 K region. Various mechanisms which have been suggested for cryogenic relaxations in amorphous polymers are considered as they might relate to the polyolefins. Two secondary relaxation processes above 80 K are distinguished. A relaxation at about 160 K (beta) in the second and third member of each series is associated with restricted blackbone motion. This process requires a certain degree of chain flexibility since it is not observed in the first member of each series. A lower temperature process (gamma) is observed in each member of the second series and is attributed to motion of the ethyl side group.

Hiltner, A.↗
DOE OSTI2023

Topography and canopy cover influence soil organic carbon composition and distribution across a forested hillslope in the discontinuous permafrost zone

This dataset contains data used for the paper "Topography and canopy cover influence soil organic carbon composition and distribution across a forested hillslope in the discontinuous permafrost zone". The Related References field will be updated with a full citation when available. Topography and canopy cover influence ground temperature in warming permafrost landscapes, yet soil temperature heterogeneity introduced by meso-topographic slope positions, microtopographic differences in vegetation cover, and the subsequent impact of contrasting temperature conditions to soil organic carbon (SOC) dynamics are understudied. Buffering of permafrost-affected soils against warming air temperatures in boreal forests can reflect surface soil characteristics (e.g., thickness of organic material) as well as the degree and type of canopy cover (e.g., open cover vs closed cover). Both landscape and soil properties interact to determine meso- and micro-scale heterogeneity of ground warming. We sampled a hillslope catena transect in a discontinuous permafrost zone near Fairbanks, Alaska to test the small-scale (1 to 3 meter) impacts of slope position and cover type on soil organic matter composition. Mineral active layer samples were collected from backslope, low backslope, and footslope positions at depths spanning 19 to 60 cm. We examined soil mineralogical composition, soil moisture, total carbon and nitrogen content, and organic mat thickness in conjunction with an assessment of SOC composition using Fourier-transform ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS). Soils in the footslope position had a higher relative contribution of lignin-like compounds while backslope soils had more aliphatic and condensed aromatic compounds as determined by FT-ICR-MS. The effect of open versus closed tree canopy cover varied with slope position. On the backslope, we found higher oxidation of molecules under open cover compared with closed cover, indicating an effect of warmer soil temperature on decomposition. Little to no effect of canopy was observed for soils at the footslope position, which we attributed, in part, to the strong impact of soil moisture content in SOC dynamics in the water-gathering footslope position. The thin organic mat under open cover on the backslope position may have contributed to differences in soil temperature and thus SOC oxidation under open and closed canopy. Here, the thinner organic mat did not appear to buffer the underlying soil against warm season air temperatures and thus increased SOC decomposition as indicated by higher oxidation of SOC molecules and a lower contribution of simple molecules under open cover compared with the closed canopy sites. Our findings suggest that the role of canopy cover in SOC dynamics varies as a function of landscape position and soil properties, namely organic mat thickness and soil moisture. Condition-specific heterogeneity of SOC composition under open and closed canopy cover highlights the protective effect of canopy cover for soils on backslope positions. This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/Erin-Rooney/Y1_fairbanks (DOI: 10.5281/zenodo.8071247).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Scanning Kelvin Probe Microscopy Reveals That Ion Motion Varies with Dimensionality in 2D Halide Perovskites

We study ion migration in 2D lead halide perovskites of varying dimensionality using scanning Kelvin probe microscopy (SKPM). We perform potentiometry on micrometer-scale lateral junctions in the absence of injected charge, and we compare how ion motion varies between prototypical two-dimensional n-butylammonium lead iodide perovskites (BA 2 PbI 4 , n = 1), and methylammonium-incorporated quasi-2D perovskites (BA 2 MA 3 Pb 4 I 13 , ~ < n > = 4) under the effects of illumination and temperature. We attribute the observed slow dynamics to relaxation of the bias-induced ionic charge distributions at different temperatures, and we extract the activation energies associated with the ionic motion in each case. Lastly, we propose an explanation for these phenomena by hypothesizing that ion motion in purely-2D BA 2 PbI 4 perovskite films is dominated by paired halide and halide vacancy, whereas for quasi-2D BA 2 MA 3 Pb 4 I 13 perovskites, the ion motion is a combination of both halide and methylammonium (vacancy) migration. These data show that dimensionality in these systems plays a critical role in ion dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Simulated Seasonal Spatio-Temporal Patterns of Soil Moisture, Temperature, and Net Radiation in a Deciduous Forest

The temperature and moisture regimes in a forest are key components in the forest ecosystem dynamics. Observations and studies indicate that the internal temperature distribution and moisture content of the tree influence not only growth and development, but onset and cessation of cambial activity [1], resistance to insect predation[2], and even affect the population dynamics of the insects [3]. Moreover, temperature directly affects the uptake and metabolism of population from the soil into the tree tissue [4]. Additional studies show that soil and atmospheric temperatures are significant parameters that limit the growth of trees and impose treeline elevation limitation [5]. Directional thermal infrared radiance effects have long been observed in natural backgrounds [6]. In earlier work, we illustrated the use of physically-based models to simulate directional effects in thermal imaging [7-8]. In this paper, we illustrated the use of physically-based models to simulate directional effects in thermal, and net radiation in a adeciduous forest using our recently developed three-dimensional, macro-scale computational tool that simulates the heat and mass transfer interaction in a soil-root-stem systems (SRSS). The SRSS model includes the coupling of existing heat and mass transport tools to stimulate the diurnal internal and external temperatures, internal fluid flow and moisture distribution, and heat flow in the system.

Ballard, Jerrell R., Jr.↗
DOE OSTI2020

Understanding Differences in California Climate Projections Produced by Dynamical and Statistical Downscaling

Abstract We compare historical and end‐of‐century temperature and precipitation patterns over California from one dynamically downscaled simulation using the Weather Research and Forecast (WRF) model and two simulations statistically downscaled using Localized Constructed Analogs (LOCA). We uniquely separate causes of differences between dynamically and statistically based future climate projections into differences in historical climate (gridded observations versus regional climate model output) and differences in how these downscaling techniques explicitly handle future climate changes (numerical modeling versus analogs). In these methods, solutions between different downscaling techniques differ more in the future compared to the historical period. Changes projected by LOCA are insensitive to the choice of driving data. Only through dynamical downscaling can we simulate physically consistent regional springtime warming patterns across the Sierra Nevada, while the statistical simulations inherit an unphysical signal from their parent Global Climate Model (GCM) or gridded data. The results of our study clarify why these different techniques produce different outcomes and may also provide guidance on which downscaled products to use for certain impact analyses in California and perhaps other Mediterranean regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Phase Transition and Liquid-like Superionic Conduction in Ag 2 S

Superionic conductivity in certain polymorphs of Ag 2 S has inspired numerous concepts for materials applications, but the relationship between the structure and the mobility of silver ions remains poorly explored. In this paper, we report ab initio molecular dynamics simulations for low- (acanthite) and high-temperature (argentite) Ag 2 S polymorphs that reveal the dynamical processes, giving rise to the superionic behavior in the latter. Similarities between their sulfur sublattices enable simulations of silver ion diffusivities and pathways on essentially an equal footing. For the higher temperature polymorph, calculated temperature-dependent mean square displacements and activation energies by the nudged elastic band method show good correspondence with expectations from the experiment. In the superionic state, silver atoms diffuse in a liquid-like behavior with no preferred diffusion pathways, within the relatively stable body-centered cubic sulfur framework. Conversely, conduction in acanthite appears to depend more on the mobilities of electronic charge carriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Output feedback regulator design for jet engine control systems

A multivariable control design procedure based on the output feedback regulator formulation is described and applied to turbofan engine model. Full order model dynamics, were incorporated in the example design. The effect of actuator dynamics on closed loop performance was investigaged. Also, the importance of turbine inlet temperature as an element of the dynamic feedback was studied. Step responses were given to indicate the improvement in system performance with this control. Calculation times for all experiments are given in CPU seconds for comparison purposes.

Merrill, W. C.↗
NASA NTRS1977

Output feedback regulator design for jet engine control systems

A multivariable control design procedure based on the output feedback regulator formulation is described and applied to an F100 turbofan engine model. Full order model dynamics, are incorporated in the example design. The effect of actuator dynamics on closed loop performance is investigated. Also, the importance of turbine inlet temperature as an element of the dynamic feedback is studied. Step responses are given to indicate the improvement in system performance with this control. Calculation times for all experiments are given in CPU seconds for comparison purposes.

Merrill, W.↗
DOE OSTI2022

Temperature-dependent formation of gradient structures with anomalous hardening in an Al–Si alloy

The temperature effect on forming gradient structure in an Al-Si alloy during surface severe deformation is studied in this report. The intermediate temperature (473 K) produces the steepest gradient structure by an anomalous hardening on the top layer compared to lower (300 K) and higher temperature (673 K) counterparts. Our analysis shows profuse aluminum oxide particles in the top layer of the gradient structure under 473 K and thus lead to anomalous hardening by oxide-dispersion strengthening. Here, the counterintuitive enhancement of strengthening at the intermediate temperature is explained by the dynamic interplay between thermal-driven, mechanical-aided oxidation and the wear-induced loss of surface materials as a function of temperature, which yields a critical processing temperature to achieve the steepest gradient structure.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Thermal dynamic modeling study

Some thermal dynamic requirements associated with the space shuttle vehicle are reviewed. Pertinent scaling laws are discussed and recommendations are offered regarding the need for conducting reduced-scale dynamic tests of major components at elevated temperatures. Items considered are the development and interpretation of thermal dynamic structural scaling laws, the identification of major related problem areas and a presentation of viable model fabrication, instrumentation, and test procedures.

Ojalvo, I. U.↗
NASA NTRS1986

Molecular dissociation and shock-induced cooling in fluid nitrogen at high densities and temperatures

Radiative temperatures and electrical conductivities were measured for fluid nitrogen compressed dynamically to pressures of 18-90 GPa, temperatures of 4000-14,000 K, and densities of 2-3 g/cu cm. The data show a continuous phase transition above 30 GPa shock pressure and confirm that (delta-P/delta-T)v is less than 0, as indicated previously by Hugoniot equation-of-state experiments. The first observation of shock-induced cooling is also reported. The data are interpreted in terms of molecular dissociation, and the concentration of dissociated molecules is calculated as a function of density and temperature.

Radousky, H. B.↗