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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Versatile Synthetic Platform for Polymer Membrane Libraries Using Functional Networks

Poly(ethylene glycol) (PEG) diacrylate copolymer networks containing pentafluorophenyl active esters can be quantitatively substituted with a wide variety of primary amines, enabling the development of a versatile synthetic platform for the preparation of polymer hydrogel and membrane libraries. Here, by tuning the starting network, a high degree of control over cross-linking density, water uptake, and functional group incorporation can be reproducibly achieved, which is vital for elucidating structure–property relationships in ion transporting membranes. From the same cross-linked scaffold, a diversity of basic, acidic, and solute-chelating moieties were obtained through functionalization, which allows for tailored uptake of basic and acidic organic dyes and metal chloride salts. Ion permeation and sorption measurements for a series of polymer networks with controlled cross-linking density and varied imidazole grafting densities illustrate the ability of this platform to isolate the effect of chemical functionality on ion transport from the effects of cross-linking density and water content.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Relationship between sea ice freeboard and draft in the Arctic Basin, and implications for ice thickness monitoring

This study confirms the finding of Comiso et al. (1991) that the probability density function (pdf) of the ice freeboard in the Arctic Ocean can be converted to a pdf of ice draft by applying a simple coordinate factor. The coordinate factor, R, which is the ratio of mean draft to mean freeboard pdf is related to the mean material (ice plus snow) density, rho(m), and the near-surface water density rho(w) by the relationship R = rho(m)/(rho(w) - rho(m)). The measured value of R was applied to each of six 50-km sections north of Greenland of a joint airborne laser and submarine sonar profile obtained along nearly coincident tracks from the Arctic Basin north of Greenland and was found to be consistent over all sections tested, despite differences in the ice regime. This indicates that a single value of R might be used for measurements done in this season of the year. The mean value R from all six sections was found to be 7.89.

Wadhams, P.↗
DOE OSTI2023

Theoretical Examination of the Hydroxide Transport in Cobaltocenium-Containing Polyelectrolytes

Polymers incorporating cobaltocenium groups have received attention as promising components of anion-exchange membranes (AEMs), exhibiting a good balance of chemical stability and high ionic conductivity. In this work, we analyze the hydroxide diffusion in the presence of cobaltocenium cations in an aqueous environment based on the molecular dynamics of model systems confined in one dimension to mimic the AEM channels. In order to describe the proton hopping mechanism, the forces are obtained from the electronic structure computed at the density-functional tight-binding level. We find that the hydroxide diffusion depends on the channel size, modulation of the electrostatic interactions by the solvation shell, and its rearrangement ability. Hydroxide diffusion proceeds via both the vehicular and structural diffusion mechanisms with the latter playing a larger role at low diffusion coefficients. The highest diffusion coefficient is observed under moderate water densities (around half the density of liquid water) when there are enough water molecules to form the solvation shell, reducing the electrostatic interaction between ions, yet there is enough space for the water rearrangements during the proton hopping. Furthermore, the effects of cobaltocenium separation, orientation, chemical modifications, and the role of nuclear quantum effects are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Possible Sea Ice Impacts on Oceanic Deep Convection

Many regions of the world ocean known or suspected to have deep convection are sea-ice covered for at least a portion of the annual cycle. As this suggests that sea ice might have some impact on generating or maintaining this phenomenon, several mechanisms by which sea ice could exert an influence are presented in the following paragraphs. Sea ice formation could be a direct causal factor in deep convection by providing the surface density increase necessary to initiate the convective overturning. As sea ice forms, either by ice accretion or by in situ ice formation in open water or in lead areas between ice floes, salt is rejected to the underlying water. This increases the water salinity, thereby increasing water density in the mixed layer under the ice. A sufficient increase in density will lead to mixing with deeper waters, and perhaps to deep convection or even bottom water formation. Observations are needed to establish whether this process is actually occurring; it is most likely in regions with extensive ice formation and a relatively unstable oceanic density structure.

Parkinson, C. L.↗
DOE OSTI2020

Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics

Imogolite is a fascinating inorganic nanotube that is found in nature or synthesized in a laboratory. The synthesis process is carried out in liquid media, and leads to the formation of almost monodisperse diameter nanotubes. Here we investigate, employing classical molecular dynamics simulations, the interaction of water and imogolite for nanotubes of several radii. We established that water penetrates the pores of N = 9 and larger nanotubes, and adopts a coaxial arrangement in it. Also, while water molecules can diffuse along the center of the nanotube, the molecules next to the inner imogolite walls have very low mobility. At the outer nanotube wall, an increase of water density is observed, this effect extends up to 1 nm, beyond which water properties are bulk-like. Both phenomena are affected by the imogolite curvature.

58 GEOSCIENCES↗
NASA NTRS1988

Mobile lidar system for measurement of water vapor mixing ratio and ozone number density

The Water Vapor Lidar was modified and extended to make differential absorption measurements of ozone. Water vapor measurements make use of a weak molecular scattering process known as Raman scattering. It is characterized by a shift in wavelength of the scattered beam of light relative to the incident one. Some of the energy of the incident photon is converted to vibrational or rotational energy within the molecule leaving the scattered photon shifted to a slightly longer wavelength. When performing water vapor measurements, profiles are acquired of water vapor mixing ratio from near the ground to beyond 7 km every 2 minutes. By forming a color composite image of the individual profiles, the spatial and temporal evolution of water vapor is visible with vertical resolution of 75 to 150m and temporal resolution of 2 minutes. The ozone lidar is intended for use as a cross calibration facility for other stationary ozone lidar systems. The ozone measurement employs the technique known as differential absorption. The backscattered laser radiation from two different wavelengths is measured. Successful measurements of 308 nm returns were made from 80 km with an averaging period of 6 hours. Using these data and a standard atmosphere density curve, an ozone number density profile was made which agrees very well with the standard ozone curve between 20 and 40 km.

Whiteman, D.↗
DOE OSTI2024

Capacity Density Considerations for Floating Offshore Wind Farms in Ultradeep Waters

Capacity density describes the concentration of wind energy development in an area and is often specified in terms of megawatts-per-square-kilometer (MW/km2). Understanding capacity density trends in wind energy projects helps to inform both energy system and spatial planning efforts. Borrman et al. (2018) and Mulas Hernando et al. (2023) analyze capacity density trends for fixed-bottom offshore wind farms in Europe and the United States, respectively, and Cooperman et al. (2022) explores how floating offshore wind mooring technology choices may impact wind plant layout through setbacks from lease area boundaries in waters up to 1,300 m deep. Technical challenges facing floating offshore wind development in ultradeep waters (beyond 1,300 m) could impact achievable capacity densities, with potential implications to marine spatial planning and project economics. When compared to fixed-bottom commercial-scale wind farms, mooring system footprints from floating offshore wind systems can constrain capacity density in some circumstances. In this study, we conduct an initial investigation of how taut mooring configurations may constrain floating offshore wind turbine placement and estimate capacity density for representative floating wind plants in generic lease areas. In addition, we explore floating wind plant capacity density drivers in ultradeep waters by characterizing area utilization for a range of lease area characteristics. This analysis highlights the primary challenges that floating offshore wind systems may encounter in achieving capacity densities comparable to commercial-scale fixed-bottom projects at ultradeep water depths, from a technical standpoint.

capacity density↗
NASA NTRS2014

Environmental and Socio-Demographic Determinants of Dengue Fever in Colombo City, Sri Lanka

Dengue fever has increased exponentially in Sri Lanka, from 24.4 cases per 100,000 in 2003 to 165.3 per 100,000 population in 2013. Although early warning systems using predictor models have been previously developed in other settings, it is important to develop such models in each local setting. Further, the ability of these models to be applicable at smaller geographic units will enhance current vector control and disease surveillance measures. The aim of this paper was to identify environmental and socio-economic status (SES) risk factors that may predict dengue fever at the Gram Niladhari Divisions (GND) level (smallest administrative unit) in Colombo city, Sri Lanka. These factors included landcover classes, amount of vegetation, population density, water access and neighborhood SES as determined by roof type. A geographically weighted regression (GWR) was used to develop the prediction model. A total 55 GND units covering an area of 37 sq km were investigated. We found that GND units with decreased vegetation, higher built-up area, higher population density and poor access to tap-water supply were associated with high risk of dengue; the pertinent GND units were concentrated in the center of the city. This is the first study in Sri Lanka to include both environmental and socio-demographic factors in prediction models for dengue fever. The methodology may be useful in enhancing ongoing dengue fever control measures in the country, and to be extended to other countries in the region that have an increasing incidence of dengue fever.

Tipre, Meghan↗
DOE OSTI2024

Interfacial Ice Density Fluctuations Inform Surface Ice-Philicity

The propensity of a surface to nucleate ice or bind to ice is governed by its ice-philicity─its relative preference for ice over liquid water. However, the relationship between the features of a surface and its ice-philicity is not well understood, and for surfaces with chemical or topographical heterogeneity, such as proteins, their ice-philicity is not even well-defined. In the analogous problem of surface hydrophobicity, it has been shown that hydrophobic surfaces display enhanced low water-density (vapor-like) fluctuations in their vicinity. To interrogate whether enhanced ice-like fluctuations are similarly observed near ice-philic surfaces, here we use molecular simulations and enhanced sampling techniques. Using a family of model surfaces for which the wetting coefficient, k , has previously been characterized, we show that the free energy of observing rare interfacial ice-density fluctuations decreases monotonically with increasing k . By utilizing this connection, we investigate a set of fcc systems and find that the (110) surface is more ice-philic than the (111) or (100) surfaces. By additionally analyzing the structure of interfacial ice, we find that all surfaces prefer to bind to the basal plane of ice, and the topographical complementarity of the (110) surface to the basal plane explains its higher ice-philicity. Using enhanced interfacial ice-like fluctuations as a measure of surface ice-philicity, we then characterize the ice-philicity of chemically heterogeneous and topologically complex systems. In particular, we study the spruce budworm antifreeze protein (sbwAFP), which binds to ice using a known ice-binding site (IBS) and resists engulfment using nonbinding sites of the protein (NBSs). We find that the IBS displays enhanced interfacial ice-density fluctuations and is therefore more ice-philic than the two NBSs studied. We also find the two NBSs are similarly ice-phobic. By establishing a connection between interfacial ice-like fluctuations and surface ice-philicity, our findings thus provide a way to characterize the ice-philicity of heterogeneous surfaces.

crystals↗
DOE OSTI2020

ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

We have performed ReaxFF molecular dynamics simulations of alkali metal–chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution function and the angular distribution function explain the inter-ionic structural and orientational arrangements of atoms during the simulation. The coordination number of water molecules in the solvation shell of ions increases with an increase in the radius of ions. We find that the self-diffusion coefficient of metal ions increases with a decrease in density under supercritical conditions due to the formation of voids within the system. The hydrogen bond dynamics has been interpreted by the residence time distribution of various ions, which shows Li+ having the highest water retaining capability. The void distribution within the system has been analyzed by using the Voronoi polyhedra algorithm providing an estimation of void formation within the system at high temperatures. We observe the formation of salt clusters of Na+ and K+ at low densities due to the loss of dielectric constants of ions. The diffusion of ions gets altered dramatically due to the formation of voids and nucleation of ions in the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Analytical method for the ditching analysis of an airborne vehicle

A simple analytical method has been introduced for aerohydrodynamic load analysis of an airborne configuration during water ditching. The method employs an aerodynamic panel code, based on linear potential flow theory, to simulate the flow of air and water around an aircraft configuration. The free surface separating the air and water region is represented by doublet" singularities. Although all the theoretical load distributions are computed for air, provisions are made to correct the pressure coefficients obtained on the configuration-wetted surfaces to account for the water density. As an analytical tool, a vortex aerodynamic code is chosen to carry out the present investigation. After assessing· the validity of the method, an application is presented for the water ditching of the Space Shuttle configuration at a 12-deg attitude.

Pressure coefficient↗
NASA NTRS1988

An analytical method for ditching analysis of an airborne vehicle

A simple analytical method has been introduced for aerohydrodynamic load analysis of an airborne configuration during water ditching. The method employs an aerodynamic panel code, based on linear potential flow theory, to simulate the flow of air and water around an aircraft configuration. The free surface separating the air and water region is represented by doublet sheet singularities. Although all the theoretical load distributions are computed for air, provisions are made to correct the pressure coefficients obtained on the configuration wetted surfaces to account for the water density. As an analytical tool, the Vortex Separation Aerodynamic (VSAERO) code is chosen to carry out the present investigation. After assessing the validity of the method, its first application is to analyze the water ditching of the Space Shuttle configuration at a 12 degree attitude.

Linear potential flow↗
NASA NTRS1988

An analytical method for the ditching analysis of an airborne vehicle

A simple analytical method has been introduced for aerohydrodynamic load analysis of an airborne configuration during water ditching. The method employs an aerodynamic panel code, based on linear potential flow theory, to simulate the flow of air and water around an aircraft configuration. The free surface separating the air and water region is represented by doublet sheet singularities. Although all the theoretical load distributions are computed for air, provisions are made to correct the pressure coefficients obtained on the configuration wetted surfaces to account for the water density. As an analytical tool, the Vortex Separation Aerodynamic (VSAERO) code is chosen to carry out the present investigation. After assessing the validity of the method, its first application is to analyze the water ditching of the Space Shuttle configuration at a 12 degree attitude.

Pressure coefficient↗
DOE OSTI2020

Interfacial solvation and slow transport of hydrated excess protons in non-ionic reverse micelles

This work employs molecular dynamics simulations to investigate the solvation and transport properties of hydrated excess protons (with a hydronium-like core structure) in non-ionic Igepal CO-520 reverse micelles of various sizes in a non-polar solvent. Multiscale Reactive Molecular Dynamics (MS-RMD) simulations were used to describe vehicular and hopping diffusion during the proton transport process. As detailed herein, an excess proton shows a marked tendency to localize in the interfacial region of micellar water pools. Slow proton transport was observed which becomes faster with increasing micellar size. Further analysis reveals that the slow diffusion of an excess proton is a combined result of slow water diffusion and the low proton hopping rate. This study also confirms that a low proton hopping rate in reverse micelles stems from the interfacial solvation of hydrated excess protons and the immobilization of interfacial water. The low water density in the interfacial region makes it difficult to form a complete hydrogen bond network near the hydrated excess proton, and therefore locks in the orientation of hydrated proton cations. The immobilization of the interfacial water also slows the relaxation of the overall hydrogen bond network.

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

Water-Assisted Proton Transport in Confined Nanochannels

Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. In this study, excess proton confinement effects are computationally investigated for sub-2 nm hydrophobic nanopores by varying the diameters (d = 0.81, 0.95, 1.09, 1.22, 1.36, 1.63, and 1.90 nm), lengths (l ~3 and ~5 nm), curvature, and chirality of cylindrical carbon nanotube (CNT) nanopores. CNTs with a combination of different diameter segments are also explored. The spatial distribution of water molecules under confinement is diameter-dependent; however, proton solvation and transport are consistently found to occur in the water layer adjacent to the pore wall, showing an “amphiphilic” character of the hydrated excess proton hydronium-like structure. The proton transport free energy barrier also decreases significantly as the nanopore diameter increases and proton transport becomes almost barrierless in the d > 1 nm nanopores. Among the nanopores studied, the Zundel cation (H 5 O 2 + ) is populated only in the d = 0.95 nm CNT (7,7) nanopore. The presence of the hydrated excess proton and K + inside the CNT (7,7) nanopore induces a water density increase by 40 and 20%, respectively. The K + transport through CNT nanopores is also consistently higher in the free energy barrier than proton transport. Interestingly, the evolution of excess protonic charge defect distribution reveals a “frozen” single water wire configuration in the d = 0.81 nm CNT (6,6) nanopore (or segment), through which hydrated excess protons can only shuttle via the Grotthuss mechanism. Vehicular diffusion becomes relevant to proton transport in the “flat” free energy regions and in the wider nanopores, where protons do not primarily shuttle in the axial direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

OH prompt emission in Comet IRAS-Araki-Alcock (1983 VII)

Following Bertaux's (1986) suggestion that photodissociative OH fluorescence can furnish a direct measure of water-density distribution within about 100 km of the cometary nucleus, if sufficiently high spatial resolution is available, attention is presently given to IUE-obtained UV spectra of two comets which differ only as to effective spatial resolution, in order to search for OH prompt emission. IRAS-Araki-Alcock (1983 VII) and Tuttle (1980 XIII) spectra are compared at comparable heliocentric, but differing geocentric, distances; evidence is thereby obtained for OH prompt emission in Comet IRAS-Araki-Alcock, whose implied water-production rate reflects an instantaneous value which may be compared with that derived from OH solar resonance fluorescence.

Budzien, S. A.↗
DOE OSTI2024

Polyamide-Based Ion Exchange Membranes: Cation-Selective Transport through Water Purification Membranes

Ion-selective membranes are necessary components of many electrochemical systems including fuel cells, electrolyzers, redox flow batteries, and electrodialyzers. Perfluorinated sulfonated membranes (PFSMs) dominate these applications due to their excellent combination of fast ion transport, stability, and processability. However, perfluorinated cation exchange membranes (CEMs) are expensive, and their production process involves chemistry that generates toxic perfluorinated chemicals. The development of affordable, nonfluorinated membranes with a competitive combination of high ion selectivity, transport, and stability could help enable the widespread use of the technologies listed above while hastening the development of emerging electrochemical systems, including aqueous alkaline CO 2 sorbent regeneration. To this end, we pursue the use of thin-film composite polyamide (PA-TFCs) membranes–those that typically find application in reverse osmosis and nanofiltration desalination–as cation-selective exchange membranes. Given their negative surface charge under neutral-to-alkaline conditions, PA-TFCs can serve as effective CEMs in these pH regimes. We prepared a series of PA-TFCs from traditional monomers (trimesoyl chloride and piperazine) and compared their thicknesses, charge densities, water transport properties, ion transport properties, and long-term stability in a high pH environment to traditional CEMs (Nafion and FKE) and commercial nanofiltration and reverse osmosis membranes. We find that some of the best-performing PA-TFC membranes have similar resistances and Na + transference numbers compared to Nafion 117 in Na 2 SO 4 and NaHCO 3 -containing solutions. This proof-of-principle study suggests that further optimization of PA-TFCs could enable cost-effective ion exchange membrane alternatives to PFSMs.

36 MATERIALS SCIENCE↗