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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Soil physical and thermal properties from soil samples at multiple locations at Teller Road Site, Seward Peninsula, Alaska, 2019

This dataset contains results of the laboratory analysis of soil samples collected across the watershed located at miles #27 along the Teller road, near Nome, AK. The dataset includes 124 soil samples retrieved from 52 locations during the first week of August 2019. The soil samples were collected in the top 1.2 m of soil with volume known samples, analyzed with a thermal analyser to infer thermal parameters (thermal conductivity, volumetric heat capacity and thermal diffusivity), and then processed in a lab for estimation of their bulk density, water content, carbon and nitrogen content, soil texture, and elemental fractions. This dataset has one csv file and one pdf file.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗
DOE OSTI2021

Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions

Multimodal chromatography is a powerful approach for purifying proteins that uses ligands containing multiple modes of interaction. Recent studies have shown that selectivity in multimodal chromatographic separations is a function of the ligand structure and geometry. Here, we performed molecular dynamics simulations to explore how the ligand structure and geometry affect ligand–water interactions and how these differences in solution affect the nature of protein–ligand interactions. Our investigation focused on three chromatography ligands: Capto MMC, Nuvia cPrime, and Prototype 4, a structural variant of Nuvia cPrime. First, the solvation characteristics of each ligand were quantified via three metrics: average water density, fluctuations, and residence time. We then explored how solvation was perturbed when the ligand was bound to the protein surface and found that the probability of the phenyl ring dewetting followed the order: Capto MMC > Prototype 4 > Nuvia cPrime. To explore how these differences in dewetting affect protein–ligand interactions, we calculated the probability of each ligand binding to different types of residues on the protein surface and found that the probability of binding to a hydrophobic residue followed the same order as the dewetting behavior. This study illustrates the role that wetting and dewetting play in modulating protein–ligand interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

CalWave - Open Water Demonstration - Field Testing Content Models (10/21 - 7/22)

Data for the CalWave - Open Water Demonstration, a submerged pressure differential Wave Energy Converter (WEC) Device. Device is moored to the seabed, and the motion of the waves causes the sea level to rise and fall above the device, inducing a pressure differential in the device. The alternating pressure pumps fluid through a system to generate electricity, which is transmitted to shore via bidirectional cables. Documentation and data here includes: Open Water Demonstration, including field testing content models for nearly 10 months of continuous ocean operation, from October 2021 through July 2022.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Improved Understanding of Airborne Release Fraction and Respirable Fraction from Postulated Free-Fall Spill in DOE Nuclear Facilities (Annual Project Summary Report for NSRD-38)

The two-year experimental project has been completed to update the Airborne Release and Respirable Fraction (ARF and RF) estimates from the free-fall spills of liquid waste simulants. The objectives of the project at the Savannah River National Laboratory (SRNL) are to: (1) establish a technically defensible bounding approach for a reasonably conservative limit to the fall height used in the Ballinger correlation for the ARF, such that spill heights for near-water density liquid solutions above a critical height result in the same value of the ARF; and (2) provide a revised technical basis and data to support the ARF and RF correlation for free-fall liquid spills of heights from 1 to 10 meters. After peer review, these data and associated correlation will be available for consideration in a revision to DOE-HDBK-3010, Airborne Release Fractions/Rates and Respirable Fractions for Nonreactor Nuclear Facilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1968

Penetrative Convection

Penetrative convection in ice/water system, depending on water density maximum at 4 degrees C, noting instability and temperature structure effects

Musman, S.↗
NASA NTRS1980

Scientific objectives of the Solar Mesosphere Explorer mission

The paper describes the NASA Solar Mesosphere Explorer mission which will study mesospheric ozone and the processes which form and destroy it, measure the ozone density and its altitude distribution from 30 to 80 km, monitor incoming solar UV radiation, and provide a rigorous test of the photochemical equilibrium theory of the mesospheric oxygen-hydrogen system. Five instruments will be carried on the polar-orbiting spacecraft: UV ozone, IR airglow, and visible NO2 programmable Ebert-Fastie spectrometers, a four-channel IR radiometer, and a solar UV spectrometer. Atmospheric measurements will be made of the mesospheric and stratospheric ozone density distribution, water vapor density distribution, temperature profile, ozone photolysis rate, and NO2 density distribution. In addition, the solar UV monitor will measure both the 0.2-0.31 micron spectral region and the Lyman-alpha (0.1216 micron) contribution to the solar irradiance.

Thomas, G. E.↗
NASA NTRS1983

Cape Canaveral, Florida range reference atmosphere 0-70 km altitude

The RRA contains tabulations for monthly and annual means, standard deviations, skewness coefficients for wind speed, pressure temperature, density, water vapor pressure, virtual temperature, dew-point temperature, and the means and standard deviations for the zonal and meridional wind components and the linear (product moment) correlation coefficient between the wind components. These statistical parameters are tabulated at the station elevation and at 1 km intervals from sea level to 30 km and at 2 km intervals from 30 to 90 km altitude. The wind statistics are given at approximately 10 m above the station elevations and at altitudes with respect to mean sea level thereafter. For those range sites without rocketsonde measurements, the RRAs terminate at 30 km altitude or they are extended, if required, when rocketsonde data from a nearby launch site are available. There are four sets of tables for each of the 12 monthly reference periods and the annual reference period.

Tingle, A.↗
NASA NTRS1984

Optical Studies of Nitrogen Oxides in the Stratosphere

Several observational approaches were used to study the oxides of nitrogen in the stratosphere. Two species are accessible in the visible range: NO2 (400 to 450 nm) and NO3 (620 to 670 nm). In the infrared NO, NO2 and HNO3 can be studied easily only if measurements are made from above the tropopause where the water density becomes low. Measurements were carried out both by ground-based techniques as well as aircraft and balloons.

Noxon, J. F.↗
NASA NTRS1984

Comments on 'Inference of cloud temperature and thickness by microwave radiometry from space'

The method proposed by Pandey et al. (1983) for estimating the temperature differential and thickness of clouds from microwave data obtained with the scanning multichannel microwave radiometers of the Seasat and Nimbus-7 satellites is examined critically. It is pointed out that both the thicknesses and the temperature differentials derived from them may not be meaningful unless accurate measurements of cloud-top height (from IR radiometry) and reliable data on liquid-water content are available. It is suggested that the good fits obtained in generating regression coefficients for the proposed method may be artifacts of the fixed or limited-range liquid-water densities of the cloud models used. With respect to cloud-top height, the need to quantify and account for differences in the fields of view and spatial resolutions of the IR and microwave radiometers, as undertaken for the case of precipitating clouds by Yeh and Liou (1983), is stressed.

Yeh, H.-Y. M.↗
NASA NTRS1989

Physical retrieval of precipitation cell parameters using passive 118-GHz observations

Physical retrieval of precipitation parameters from 118-GHz spectra is investigated using an iterative planar-stratified numerical radiative-transfer model. Liquid and frozen hydrometeors are modeled as spherical Marshall-Palmer and Sekhon-Srivastava (SS) distributed Mie-scattering polydispersions, respectively, with Henyey-Greenstein phase functions. A comparison of 118-GHz rain-cell spectral perturbations observed during Cohmex with model calculations based on coincident radar data yields + or - 10 percent agreement over the convective core region, although a mean ice size 50 percent larger than that given by the SS distribution is required for agreement over the anvil region. A rain-cell model parameterized by top-altitude and total water density suggests that the dominant 118-GHz spectral modes can be used to retrieve top-layer altitude with rms errors of about 1-1.5 km, consistent with statistical retrieval results. Model calculations also suggest that cell density is not observable using 118-GHz spectra alone.

Gasiewski, A. J.↗
NASA NTRS1992

IUE observations of H Lyman-alpha in Comet P/Giacobini-Zinner

Hydrogen abundance and spatial-distribution models previously used to reproduce the observed wide-field Lyman-alpha comae of Comets Kohoutek and Halley are presently applied to three months of IUE observations of Comet P/Giacobini/Zinner. A spherical radiative transfer model adapted for application to the H coma is also used to analyze these observations, under the same physical assumptions as the vectorial model for OH except in the case of optical density. Water production rates are obtained which closely agree with those derived from vectorial model analysis of OH observations.

Combi, Michael R.↗
NASA NTRS1992

Investigation of antenna pattern constraints for passive geosynchronous microwave imaging radiometers

Progress by investigators at Georgia Tech in defining the requirements for large space antennas for passive microwave Earth imaging systems is reviewed. In order to determine antenna constraints (e.g., the aperture size, illumination taper, and gain uncertainty limits) necessary for the retrieval of geophysical parameters (e.g., rain rate) with adequate spatial resolution and accuracy, a numerical simulation of the passive microwave observation and retrieval process is being developed. Due to the small spatial scale of precipitation and the nonlinear relationships between precipitation parameters (e.g., rain rate, water density profile) and observed brightness temperatures, the retrieval of precipitation parameters are of primary interest in the simulation studies. Major components of the simulation are described as well as progress and plans for completion. The overall goal of providing quantitative assessments of the accuracy of candidate geosynchronous and low-Earth orbiting imaging systems will continue under a separate grant.

Gasiewski, A. J.↗
NASA NTRS1994

Gaseous hydrogen/oxygen injector performance characterization

Results are presented of spontaneous Raman scattering measurements in the combustion chamber of a 110 N thrust class gaseous hydrogen/oxygen rocket. Temperature, oxygen number density, and water number density profiles at the injector exit plane are presented. These measurements are used as input profiles to a full Navier-Stokes computational fluid dynamics (CFD) code. Predictions of this code while using the measured profiles are compared with predictions while using assumed uniform injector profiles. Axial and radial velocity profiles derived from both sets of predictions are compared with Rayleigh scattering measurements in the exit plane of a 33:1 area ratio nozzle. Temperature and number density Raman scattering measurements at the exit plane of a test rocket with a 1:1.36 area ratio nozzle are also compared with results from both sets of predictions.

Degroot, W. A.↗
DOE OSTI2020

Soil bulk density and texture data collected during field survey associated with NEON AOP survey, East River, CO 2018

The purpose of soil core sampling was to determine soil bulk density, volumetric water content, and soil texture across the sites that were sampled in association with the National Ecological Observatory Network's Airborne Observation Platform (NEON AOP) in 2018. Soil cores were collected from surface (2.5-7.5 cm) and subsurface (50-55cm) depths at sampling sites across East River, Washington Gulch, Slate River, and Coal Creek watersheds in Gunnison, Colorado during the summer of 2018. Surface samples were weighed for determination of soil water content prior to dry down for bulk density calculations. For all samples, we measured dry weight and weight of < 2mm fraction and conducted soil textural analysis. We provide metadata for the samples, raw data files, python code that was used to calculate bulk density, water content, and texture fraction densities from primary datasets, and a final csv file with the calculated soil bulk density, volumetric water content, and soil texture data. Additional associated site metadata and vegetation fractional cover information can be found in the associated data release.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Abstract Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

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

Periodic Porous 3D Electrodes Mitigate Gas Bubble Traffic during Alkaline Water Electrolysis at High Current Densities

We report alkaline water electrolysis at high current densities is plagued by gas bubble generation and trapping in stochastic porous electrodes (e.g., Ni foams), which causes a significant reduction in the number of electrolyte accessible catalyst active sites. Here, 3D printed Ni (3DPNi) electrodes with highly controlled, periodic structures are reported that suppress gas bubble coalescence, jamming, and trapping and, hence, result in rapid bubble release. The 3DPNi electrodes decorated with carbon-doped NiO achieve a high current density of 1000 mA cm -2 in 1.0 m KOH electrolyte at hydrogen evolution reaction and oxygen evolution reaction overpotentials of 245 and 425 mV, respectively. This work demonstrates a new approach to the deterministic design of 3D electrodes to facilitate rapid bubble transport and release to enhance the total electrode catalytic activity at commercially relevant current densities.

08 HYDROGEN↗