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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 OSTI2014

Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

Water adsorption in porous materials is important for many applications such as dehumidification, thermal batteries, and delivery of drinking water in remote areas. In this study, we have identified three criteria for achieving high performing porous materials for water adsorption. These criteria deal with condensation pressure of water in the pores, uptake capacity, and recyclability and water stability of the material. In search of an excellently performing porous material, we have studied and compared the water adsorption properties of 23 materials, 20 of which are metal organic frameworks (MOFs). Among the MOFs are 10 zirconium(IV) MOFs with a subset of these, MOF-801-SC (single crystal form), -802, -805, -806, -808, -812, and -841 reported for the first time. MOF-801-P (microcrystalline powder form) was reported earlier and studied here for its water adsorption properties. MOF-812 was only made and structurally characterized but not examined for water adsorption because it is a byproduct of MOF-841 synthesis. All the new zirconium MOFs are made from the Zr6O4(OH)(4)(-CO2)(n) secondary building units (n = 6, 8, 10, or 12) and variously shaped carboxyl organic linkers to make extended porous frameworks. The permanent porosity of all 23 materials was confirmed and their water adsorption measured to reveal that MOF-801-P and MOF-841 are the highest performers based on the three criteria stated above; they are water stable, do not lose capacity after five adsorption/desorption cycles, and are easily regenerated at room temperature. An X-ray single-crystal study and a powder neutron diffraction study reveal the position of the water adsorption sites in MOF-801 and highlight the importance of the intermolecular interaction between adsorbed water molecules within the pores.

Furukawa, H↗
DOE OSTI2017

Dynamic Stabilization of Metal Oxide–Water Interfaces

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe 2 O 3 ) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the ($1\bar{10}2 $) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pK a prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

58 GEOSCIENCES↗
DOE OSTI2016

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

X-ray diffraction measurements of liquid water are reported at pressures up to 360 MPa corresponding to a density of 0.0373 molecules per Å{sup 3}. The measurements were conducted at a spatial resolution corresponding to Q{sub max} = 16 Å{sup −1}. The method of data analysis and measurement in this study follows the earlier benchmark results reported for water under ambient conditions having a density of 0.0333 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 138, 074506 (2013)] and at 70 °C having a density of 0.0327 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 141, 214507 (2014)]. The structure of water is very different at these three different T and P state points and thus they provide the basis for evaluating the fidelity of molecular simulation. Measurements show that at 360 MPa, the 4 waters residing in the region between 2.3 and 3 Å are nearly unchanged: the peak position, shape, and coordination number are nearly identical to their values under ambient conditions. However, in the region above 3 Å, large structural changes occur with the collapse of the well-defined 2nd shell and shifting of higher shells to shorter distances. The measured structure is compared to simulated structure using intermolecular potentials described by both first-principles methods (revPBE-D3) and classical potentials (TIP4P/2005, MB-pol, and mW). The DFT-based, revPBE-D3, method and the many-body empirical potential model, MB-pol, provide the best overall representation of the ambient, high-temperature, and high-pressure data. The revPBE-D3, MB-pol, and the TIP4P/2005 models capture the densification mechanism, whereby the non-bonded 5th nearest neighbor molecule, which partially encroaches the 1st shell at ambient pressure, is pushed further into the local tetrahedral arrangement at higher pressures by the more distant molecules filling the void space in the network between the 1st and 2nd shells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Effects of spatially distributed sectoral water management on the redistribution of water resources in an integrated water model

Realistic representations of sectoral water withdrawals and consumptive demands and their allocation to surface and groundwater sources are important for improving modeling of the integrated water cycle. To inform future model development, in this work we enhance the representation of water management in a regional Earth system (ES) model with a spatially distributed allocation of sectoral water demands simulated by a regional integrated assessment (IA) model to surface and groundwater systems. The integrated modeling framework (IA-ES) is evaluated by analyzing the simulated regulated flow and sectoral supply deficit in major hydrologic regions of the conterminous U.S, which differ from ES studies looking at water storage variations. Decreases in historical supply deficit are used as metrics to evaluate IA-ES model improvement in representating the complex sectoral human activities for assessing future adaptation and mitigation strategies. We also assess the spatial changes in both regulated flow and unmet demands, for irrigation and nonirrigation sectors, resulting from the individual and combined additions of groundwater and return flow modules. Results show that groundwater use has a pronounced regional and sectoral effect by reducing water supply deficit. The effects of sectoral return flow exhibit a clear east-west contrast in the hydrologic patterns, so the return flow component combined with the IA sectoral demands is a major driver for spatial redistribution of water resources and water deficits in the US. Our analysis highlights the need for spatially distributed sectoral representation of water management to capture the regional differences in interbasin redistribution of water resources and deficits.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Interplay of Ion–Water and Water–Water Interactions within the Hydration Shells of Nitrate and Carbonate Directly Probed with 2D IR Spectroscopy

The long-range influence of ions in solution on the water hydrogen-bond (H-bond) network remains a topic of vigorous debate. Recent spectroscopic and theoretical studies have, for the most part, reached the consensus that weakly coordinating ions only affect water molecules in the first hydration shell. In this work, we apply ultrafast broadband two-dimensional infrared (2D IR) spectroscopy to aqueous nitrate and carbonate in neat H 2 O to study the solvation structure and dynamics of ions on opposite ends of the Hofmeister series. By exciting both the water OH stretches and ion stretches and probing the associated cross-peaks between them, we are afforded a comprehensive view into the complex nature of ion hydration. We show in aqueous nitrate that weak ion–water H-bonding leads to water–water interactions in the ion solvation shells dominating the dynamics. In contrast, the carbonate CO stretches show significant mixing with the water OH stretches due to strong ion–water H-bonding such that the water and ion modes are intimately correlated. Further, the excitonic nature of vibrations in neat H 2 O, which spans multiple water molecules, is an important factor in describing ion hydration. Finally, we attribute these complex dynamics to the likely presence of intermediate-range effects influenced by waters beyond the first solvation shell.

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

Calculating Average Hot Water Mixes of Residential Plumbing Fittings Using the ANSI 301-2019 Hot Water Draw Model and National Residential Data to Estimate Hot Water Use in Showerheads and Lavatory Faucets

Available studies of hot water use percentages may not necessarily be generalized to a national level given regional differences, varying methodological approaches, and limited sample sizes. While some publicly available usage data, reports, and surveys estimate actual household usage, a lack of water use data specific to end uses make more precise savings calculations difficult. Additionally, most hot water draw models tend to focus on overall household use and may not readily estimate lavatory fixture use. However, reviewing more recent studies and standards enables the U.S. Environmental Protection Agency’s WaterSense program to update its estimates for hot water use and consumers’ corresponding energy and monetary savings to better reflect realworld conditions. This report specifically focuses on improving hot water use and savings estimates of lavatory faucets and showerheads. To estimate the hot water use of lavatory faucets and showerheads, we employed the 2015 Residential Energy Consumption Surveys (RECS) microdata alongside the ANSI 301-2019 Hot Water Draw Model. These estimates account for regional differences in hot water use, including regional cold water inlet temperatures. As a result, the refinements presented in this report are more robust, more recent, and better describe the geographic variation than previous inputs used by the WaterSense program. In addition, the approach described in this paper can be updated over time or tailored to regionally specific needs given available inputs. We conclude that hot water percentages for showers and faucets calculated using publicly available national data are close to the percentages found by regional studies and are consistent with household-level models of water use.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Water Use in Enhanced Geothermal Systems (EGS): Geology of U.S. Stimulation Projects, Water Costs, and Alternative Water Use Policies

According to the Energy Information Administration (EIA) of the U.S. Department of Energy (DOE), geothermal energy generation in the United States is projected to more than triple by 2040 (EIA 2013). This addition, which translates to more than 5 GW of generation capacity, is anticipated because of technological advances and an increase in available sources through the continued development of enhanced geothermal systems (EGSs) and low-temperature resources (EIA 2013). Studies have shown that air emissions, water consumption, and land use for geothermal electricity generation have less of an impact than traditional fossil fuel?based electricity generation; however, the long-term sustainability of geothermal power plants can be affected by insufficient replacement of aboveground or belowground operational fluid losses resulting from normal operations (Schroeder et al. 2014). Thus, access to water is therefore critical for increased deployment of EGS technologies and, therefore, growth of the geothermal sector. This paper examines water issues relating to EGS development from a variety of perspectives. It starts by exploring the relationship between EGS site geology, stimulation protocols, and below ground water loss, which is one of the largest drivers of water consumption for EGS projects. It then examines the relative costs of different potential traditional and alternative water sources for EGS. Finally it summarizes specific state policies relevant to the use of alternative water sources for EGS, and finally explores the relationship between EGS site geology, stimulation protocols, and below ground water loss, which is one of the largest drivers of water consumption for EGS projects.

15 GEOTHERMAL ENERGY↗
DOE OSTI2015

Nuclear quantum effects in water exchange around lithium and fluoride ions

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell is found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the exchange processes are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Assessment of a Bidirectional Reflectance Distribution Correction of Above-Water and Satellite Water-Leaving Radiance in Coastal Waters

Water-leaving radiances, retrieved from in situ or satellite measurements, need to be corrected for the bidirectional properties of the measured light in order to standardize the data and make them comparable with each other. The current operational algorithm for the correction of bidirectional effects from the satellite ocean color data is optimized for typical oceanic waters. However, versions of bidirectional reflectance correction algorithms specifically tuned for typical coastal waters and other case 2 conditions are particularly needed to improve the overall quality of those data. In order to analyze the bidirectional reflectance distribution function (BRDF) of case 2 waters, a dataset of typical remote sensing reflectances was generated through radiative transfer simulations for a large range of viewing and illumination geometries. Based on this simulated dataset, a case 2 water focused remote sensing reflectance model is proposed to correct above-water and satellite water-leaving radiance data for bidirectional effects. The proposed model is first validated with a one year time series of in situ above-water measurements acquired by collocated multispectral and hyperspectral radiometers, which have different viewing geometries installed at the Long Island Sound Coastal Observatory (LISCO). Match-ups and intercomparisons performed on these concurrent measurements show that the proposed algorithm outperforms the algorithm currently in use at all wavelengths, with average improvement of 2.4% over the spectral range. LISCO's time series data have also been used to evaluate improvements in match-up comparisons of Moderate Resolution Imaging Spectroradiometer satellite data when the proposed BRDF correction is used in lieu of the current algorithm. It is shown that the discrepancies between coincident in-situ sea-based and satellite data decreased by 3.15% with the use of the proposed algorithm.

LISCO(LONG ISLAND SOUND COASTAL OBSERVATORY)↗
DOE OSTI2024

High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks

Water adsorption isotherms from 25 to 125 °C were measured for three metal−organic frameworks (MOFs), MOF-303, MOF-LA2-1, and MIL-100(Fe), which are frequently studied for water harvesting applications. The results show how the step in the water adsorption isotherm varies as a function of temperature and detail the combination of pressure and temperature necessary to remove adsorbed water. Furthermore, isobaric−isothermal Gibbs ensemble Monte Carlo simulations performed for MOF-303 shed light on the change in occupation numbers of the different known water adsorption sites with increasing temperature. Additionally, the diffusion rates of water through these materials were measured using concentration swing frequency response, and micropore diffusion was identified as the controlling mechanism. The Darken relation was used to show the dependence of the diffusion rate on the concentration and the impact of the adsorption isotherm slope. The adsorption of water on MOF-LA2-1 is faster than that on MIL-100(Fe). These data show that MOF-LA2-1 with its high-water adsorption capacity, quick adsorption rate, and favorable desorption energetics is a leading candidate for atmospheric water harvesting.

Adsorption↗
DOE OSTI2014

Water Use in Enhanced Geothermal Systems (EGS): Geology of U.S. Stimulation Projects, Water Costs, and Alternative Water Source Policies

According to the Energy Information Administration (EIA) of the U.S. Department of Energy (DOE), geothermal energy generation in the United States is projected to more than triple by 2040 (EIA 2013). This addition, which translates to more than 5 GW of generation capacity, is anticipated because of technological advances and an increase in available sources through the continued development of enhanced geothermal systems (EGSs) and low-temperature resources (EIA 2013). Studies have shown that air emissions, water consumption, and land use for geothermal electricity generation have less of an impact than traditional fossil fuel–based electricity generation; however, the long-term sustainability of geothermal power plants can be affected by insufficient replacement of aboveground or belowground operational fluid losses resulting from normal operations (Schroeder et al. 2014). Thus, access to water is therefore critical for increased deployment of EGS technologies and, therefore, growth of the geothermal sector. This paper examines water issues relating to EGS development from a variety of perspectives. It starts by exploring the relationship between EGS site geology, stimulation protocols, and below ground water loss, which is one of the largest drivers of water consumption for EGS projects. It then examines the relative costs of different potential traditional and alternative water sources for EGS. Finally it summarizes specific state policies relevant to the use of alternative water sources for EGS, and finally explores the relationship between EGS site geology, stimulation protocols, and below ground water loss, which is one of the largest drivers of water consumption for EGS projects.

58 GEOSCIENCES↗
NASA NTRS2021

Southwest Water Resources: Monitoring Surface Water Extents of Remote Stock Ponds in the Southwestern United States Using Earth Observing Systems for Enhanced Water Resources Management

Due to increasingly frequent and severe drought conditions in the southwestern US, land managers and livestock producers need to monitor stock ponds with increasing regularity. The ability to assess stock pond water levels with Earth observing satellite systems would enhance monitoring efforts of partners at the US Forest Service, Arizona Department of Game and Fish, and the Diablo Trust. This study employed Landsat 8 Operational Land Imager (OLI), Sentinel-1 C-band Synthetic Aperture Radar (C-SAR), and Sentinel-2 Multispectral Instrument (MSI) to monitor surface water extent for hundreds of critical stock ponds in Arizona. Using methods adapted from previously developed image processing workflows, this project conducted a time-series analysis to capture seasonal and interannual variations in surface water area between 2013 to 2021. In addition, end users can monitor the surface water extent of stock ponds through the developed Google Earth Engine software tool called Surface Water Identification and Forecasting Tool (SWIFT). SWIFT incorporates the Automated Water Extraction Index, Modified Normalized Difference Water Index, and Tasseled Cap-Wetness Index for optical imagery and the incidence angle, VV and VH polarization bands for Sentinel-1 imagery to detect small water bodies in the study area with an overall accuracy range of 88-93%. These tools will empower our partners to monitor the extents of water in their stock ponds remotely, enabling them to develop data-informed and sustainable management solutions for decades to come.

Rainey Aberle↗
DOE OSTI2015

Comparative compressibility of hydrous wadsleyite and ringwoodite: Effect of H 2 O and implications for detecting water in the transition zone: EFFECT OF WATER ON D K /D P OF WADSLEYITE

Review of recent mineral physics literature shows consistent trends for the influence of Fe and H 2 O on the bulk modulus (K0) of wadsleyite and ringwoodite, the major phases of Earth's mantle transition zone (410–660 km). However, there is little consensus on the first pressure derivative, K0' = (dK/dP)P=0, which ranges from about 4 to >5 across experimental studies and compositions. Here we demonstrate the importance of K0' in evaluating the bulk sound velocity of the transition zone in terms of water content and provide new constraints on the effect of H 2 O on K0' for wadsleyite and ringwoodite by conducting a comparative compressibility study. In the experiment, multiple crystals of hydrous Fo90 wadsleyite containing 2.0 and 0.25 wt % H 2 O were loaded into the same diamond anvil cell, along with hydrous ringwoodite containing 1.4 wt % H 2 O. By measuring their pressure-volume evolution simultaneously up to 32 GPa, we constrain the difference in K0' independent of the pressure scale, finding that H 2 O has no effect on K0', whereas the effect of H 2 O on K0 is significant. The fitted K0' values of hydrous wadsleyite (0.25 and 2.0 wt % H 2 O) and hydrous ringwoodite (1.4 wt % H 2 O) examined in this study were found to be identical within uncertainty, with K0' ~3.7(2). New secondary-ion mass spectrometry measurements of the H 2 O content of these and previously investigated wadsleyite samples shows the bulk modulus of wadsleyite is reduced by 7.0(5) GPa/wt % H 2 O, independent of Fe content for upper mantle compositions. Because K0' is unaffected by H 2 O, the reduction of bulk sound velocity in very hydrous regions of transition zone is expected to be on the order of 1.6%, which is potentially detectible in high-resolution, regional seismology studies.

58 GEOSCIENCES↗
DOE OSTI2017

Influence of landscape heterogeneity on water available to tropical forests in an Amazonian catchment and implications for modeling drought response: Water Available to Tropical Forest

The Amazon basin experienced periodic droughts in the past, and climate models projected more intense and frequent droughts in the future. How tropical forests respond to drought may depend on water availability, which is modulated by landscape heterogeneity. Using the one-dimensional ACME Land Model (ALM) and the three-dimensional ParFlow variably saturated flow model, a series of numerical experiments were performed for the Asu catchment in central Amazon to elucidate processes that influence water available for plant use and provide insights for improving Earth system models. Results from ParFlow show that topography has a dominant influence on groundwater table and runoff through lateral flow. Without any representations of lateral processes, ALM simulates very different seasonal variations in groundwater table and runoff compared to ParFlow even if it is able to reproduce the long-term spatial average groundwater table of ParFlow through simple parameter calibration. In the ParFlow simulations, the groundwater table is evidently deeper and the soil saturation is lower in the plateau compared to the valley. However, even in the plateau during the dry season in the drought year of 2005, plant transpiration is not water stressed in the ParFlow simulations as the soil saturation is still sufficient to maintain a soil matric potential for the stomata to be fully open. This finding is insensitive to uncertainty in atmospheric forcing and soil parameters, but the empirical wilting formulation used in the models is an important factor that should be addressed using observations and modeling of coupled plant hydraulics-soil hydrology processes in future studies.

Fang, Yilin↗
DOE OSTI2023

What do far-infrared spectra of solitary water in “water-in-solvent” systems reveal about water’s solvation and dynamics?

Classical molecular dynamics simulations of water in ionic and dipolar solvents were used to interpret the far-infrared (FIR) rotation/libration spectra of “solitary water” in terms of water’s rotational dynamics and interactions with solvents. Seven solvents represented by nonpolarizable all-atom force fields and a series of idealized variable-charge solvents were used to span the range of solvent polarities (hydrogen bonding) studied experimentally. Simulated spectra capture the solvent dependence observed, as well as the relationship between the frequencies of water libration (νL) and OH stretching bands (νOH). In more strongly interacting solvents, simulated νL are ∼20% higher than those of experiment. In all solvents, the simulated spectra are composites of rotational motions about the two axes perpendicular to water’s dipole moment, and the different frequencies of these two motions are responsible for the breadth of the libration band and the bimodal shape observed in halide ionic liquids. Simulations overestimate the separation of these two components in most solvents. The character of water rotational motions changes markedly with solvent polarity, from quasi-free rotation in nonpolar and weakly polar solvents to highly constrained libration in strongly hydrogen bonding environments. The changeover to librational motions dominating the spectrum occurs between solvents such as benzene (νL ∼ 250 cm−1) and acetonitrile (νL ∼ 400 cm−1). For solvents in the latter category, the mean frequency of the experimental FIR band provides a direct measure of mean-squared torques and, therefore, force constants associated with interactions constraining water’s librational motion.

Chemistry↗