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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

In a recent study [J. Phys. Chem. B 126, 4584–4598 (2022)], we have used infrared spectroscopy to investigate the solvation and dynamics of solitary water in ionic liquids and dipolar solvents. Complex shapes observed for water OH-stretching bands, common to all high-polarity solvents, were assigned to water in several solvation states. Here, in the present study, classical molecular dynamics simulations of a single water molecule in four ionic liquids and three dipolar solvents were used to test and refine this interpretation. Consistent with past assignments, simulations show solitary water usually donates two hydrogen bonds to distinct solvent molecules. Such symmetrically solvated water produces the primary pair of peaks identified in the OH spectra of water in nearly all solvents. We had further proposed that additional features flanking this main peak are due to asymmetric solvation states, states in which only one OH group makes a hydrogen bond to solvent. Such states were found in significant concentrations in all of the systems simulated. Simulations of the OH stretching spectra using a semiclassical description and the vibrational map developed by Auer and Skinner [J. Chem. Phys. 128, 224511–224512 (2008)] provided semi-quantitative agreement with experiment. Analysis of species-specific spectra confirmed assignment of the additional features in the experimental spectra to asymmetrically solvated water. The simulations also showed that rapid water motions cause a marked motional narrowing compared with the inhomogeneous limit. This narrowing is largely responsible for making the additional features due to minority solvation states manifest in the spectra.

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

Water dissociation at the water–rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

The interaction of water with TiO 2 surfaces is of crucial importance in various scientific fields and applications, from photocatalysis for hydrogen production and the photooxidation of organic pollutants to self-cleaning surfaces and bio-medical devices. In particular, the equilibrium fraction of water dissociation at the TiO 2 –water interface has a critical role in the surface chemistry of TiO 2 , but is difficult to determine both experimentally and computationally. Among TiO 2 surfaces, rutile TiO 2 (110) is of special interest as the most abundant surface of TiO 2 ’s stable rutile phase. While surface-science studies have provided detailed information on the interaction of rutile TiO 2 (110) with gas-phase water, much less is known about the TiO 2 (110)–water interface, which is more relevant to many applications. In this work, we characterize the structure of the aqueous TiO 2 (110) interface using nanosecond timescale molecular dynamics simulations with ab initio-based deep neural network potentials that accurately describe water/TiO 2 (110) interactions over a wide range of water coverages. Simulations on TiO 2 (110) slab models of increasing thickness provide insight into the dynamic equilibrium between molecular and dissociated adsorbed water at the interface and allow us to obtain a reliable estimate of the equilibrium fraction of water dissociation. We find a dissociation fraction of 22 ± 6% with an associated average hydroxyl lifetime of 7.6 ± 1.8 ns. These quantities are both much larger than corresponding estimates for the aqueous anatase TiO 2 (101) interface, consistent with the higher water photooxidation activity that is observed for rutile relative to anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Nationwide water availability data for energy-water modeling

The purpose of this effort is to explore where the availability of water could be a limiting factor in the siting of new electric power generation. To support this analysis, water availability is mapped at the county level for the conterminous United States (3109 counties). Five water sources are individually considered, including unappropriated surface water, unappropriated groundwater, appropriated water (western U.S. only), municipal wastewater and brackish groundwater. Also mapped is projected growth in non-thermoelectric consumptive water demand to 2035. Finally, the water availability metrics are accompanied by estimated costs associated with utilizing that particular supply of water. Ultimately these data sets are being developed for use in the National Renewable Energy Laboratories' (NREL) Regional Energy Deployment System (ReEDS) model, designed to investigate the likely deployment of new energy installations in the U.S., subject to a number of constraints, particularly water.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Water balance model (WBM) v.1.0.0: a scalable gridded global hydrologic model with water-tracking functionality

Abstract. This paper describes the University of New Hampshire Water Balance Model, WBM, a process-based gridded global hydrologic model that simulates the land surface components of the global water cycle and includes water extraction for use in agriculture and domestic sectors. The WBM was first published in 1989; here, we describe the first fully open-source WBM version (v.1.0.0). Earlier descriptions of WBM methods provide the foundation for the most recent model version that is detailed here. We present an overview of the model functionality, utility, and evaluation of simulated global river discharge and irrigation water use. This new version adds a novel suite of water source tracking modules that enable the analysis of flow-path histories on water supply. A key feature of WBM v.1.0.0 is the ability to identify the partitioning of sources for each stock or flux within the model. Three different categories of tracking are available: (1) primary inputs of water to the surface of the terrestrial hydrologic cycle (liquid precipitation, snowmelt, glacier melt, and unsustainable groundwater); (2) water that has been extracted for human use and returned to the terrestrial hydrologic system; and (3) runoff originating from user-defined spatial land units. Such component tracking provides a more fully transparent model in that users can identify the underlying mechanisms generating the simulated behavior. We find that WBM v.1.0.0 simulates global river discharge and irrigation water withdrawals well, even with default parameter settings, and for the first time, we are able to show how the simulation arrives at these fluxes by using the novel tracking functions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Stream water sourcing from high-elevation snowpack inferred from stable isotopes of water: a novel application of d-excess values

About 80 % of the precipitation at the Colorado River's headwaters is snow, and the resulting snowmelt-driven hydrograph is a crucial water source for about 40 million people. Snowmelt from alpine and subalpine snowpack contributes substantially to groundwater recharge and river flow. However, the dynamics of snowmelt progression are not well understood because observations of the high-elevation snowpack are difficult due to challenging access in complex mountainous terrain as well as the cost and labor intensity of currently available methods. We present a novel approach to infer the processes and dynamics of high-elevation snowmelt contributions predicated upon stable hydrogen and oxygen isotope ratios observed in streamflow. We show that deuterium-excess (d-excess) values of stream water could serve as a comparatively cost-effective proxy for a catchment-integrated signal of high-elevation snowmelt contributions to catchment runoff. We sampled stable hydrogen and oxygen isotope ratios of the precipitation, snowpack, and stream water in the East River, a headwater catchment of the Colorado River, and the stream water of larger catchments at sites on the Gunnison River and Colorado River. The d-excess of snowpack increased with elevation; the upper subalpine and alpine snowpack (> 3200 m) had substantially higher d-excess compared to lower elevations (< 3200 m) in the study area. The d-excess values of stream water reflected this because d-excess values increased as the higher-elevation snowpack contributed more to stream water generation later in the snowmelt/runoff season. End-member mixing analyses based on the d-excess data showed that the share of high-elevation snowmelt contributions within the snowmelt hydrograph was on average 44 % and generally increased during melt period progression, up to 70 %. The observed pattern was consistent during 6 years for the East River, and a similar relation was found for the larger catchments on the Gunnison and Colorado rivers. High-elevation snowpack contributions were found to be higher for years with lower snowpack and warmer spring temperatures. Thus, we conclude that the d-excess of stream water is a viable proxy to observe changes in high-elevation snowmelt contributions in catchments at various scales. Inter-catchment comparisons and temporal trends of the d-excess of stream water could therefore serve as a catchment-integrated measure to monitor if mountain systems rely on high-elevation water inputs more during snow drought compared to years of average snowpack depths.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Temporal changes in endmember abundances, liquid water and water vapor over vegetation at Jasper Ridge

Imaging spectrometry offers a new way of deriving ecological information about vegetation communities from remote sensing. Applications include derivation of canopy chemistry, measurement of column atmospheric water vapor and liquid water, improved detectability of materials, more accurate estimation of green vegetation cover and discrimination of spectrally distinct green leaf, non-photosynthetic vegetation (NPV: litter, wood, bark, etc.) and shade spectra associated with different vegetation communities. Much of our emphasis has been on interpreting Airborne Visible/Infrared Imaging Spectrometry (AVIRIS) data spectral mixtures. Two approaches have been used, simple models, where the data are treated as a mixture of 3 to 4 laboratory/field measured spectra, known as reference endmembers (EM's), applied uniformly to the whole image, to more complex models where both the number of EM's and the types of EM's vary on a per-pixel basis. Where simple models are applied, materials, such as NPV, which are spectrally similar to soils, can be discriminated on the basis of residual spectra. One key aspect is that the data are calibrated to reflectance and modeled as mixtures of reference EM's, permitting temporal comparison of EM fractions, independent of scene location or data type. In previous studies the calibration was performed using a modified-empirical line calibration, assuming a uniform atmosphere across the scene. In this study, a Modtran-based calibration approach was used to map liquid water and atmospheric water vapor and retrieve surface reflectance from three AVIRIS scenes acquired in 1992 over the Jasper Ridge Biological Preserve. The data were acquired on June 2nd, September 4th and October 6th. Reflectance images were analyzed as spectral mixtures of reference EM's using a simple 4 EM model. Atmospheric water vapor derived from Modtran was compared to elevation, and community type. Liquid water was compare to the abundance of NPV, Shade and Green Vegetation (VG) for select sites to determine whether a relationship existed, and under what conditions the relationship broke down. Temporal trends in endmember fractions, liquid water and atmospheric water vapor were investigated also. The combination of spectral mixture analysis and the Modtran based atmospheric/liquid water models was used to develop a unique vegetation community description.

Roberts, Dar A.↗
NASA NTRS2015

The Mars Dust and Water Cycles: Investigating the Influence of Clouds on the Vertical Distribution and Meridional Transport of Dust and Water.

The dust and water cycles are critical to the current Martian climate, and they interact with each other through cloud formation. Dust modulates the thermal structure of the atmosphere and thus greatly influences atmospheric circulation. Clouds provide radiative forcing and control the net hemispheric transport of water through the alteration of the vertical distributions of water and dust. Recent advancements in the quality and sophistication of both climate models and observations enable an increased understanding of how the coupling between the dust and water cycles (through cloud formation) impacts the dust and water cycles. We focus here on the effects of clouds on the vertical distributions of dust and water and how those vertical distributions control the net meridional transport of water. We utilize observations of temperature, dust and water ice from the Mars Climate Sounder (MCS) on the Mars Reconnaissance Orbiter (MRO) and the NASA ARC Mars Global Climate Model (MGCM) to show that the magnitude and nature of the hemispheric exchange of water during NH summer is sensitive to the vertical structure of the simulated aphelion cloud belt. Further, we investigate how clouds influence atmospheric temperatures and thus the vertical structure of the cloud belt. Our goal is to isolate and understand the importance of radiative/dynamic feedbacks due to the physical processes involved with cloud formation and evolution on the current climate of Mars.

NASA ARC Mars Global Climate Model (MGCM)↗
NASA NTRS2019

Updated MISR Over-Water Research Aerosol Retrieval Algorithm - Part 2: A Multi-Angle Aerosol Retrieval Algorithm for Shallow, Turbid, Oligotrophic, and Eutrophic Waters

Coastal waters serve as transport pathways to the ocean for all agricultural and other runoff from terrestrial sources, and many are the sites for upwelling of nutrient rich, deep water; they are also some of the most biologically productive on Earth. Estimating the impact coastal waters have on the global carbon budget requires relating satellite-based remote-sensing retrievals of biological productivity (e.g., chlorophyll alpha concentration) to in situ measurements taken in near-surface waters. The Multi-angle Imaging SpectroRadiometer (MISR) can uniquely constrain the "atmospheric correction" needed to derive ocean color from remote-sensing imagers. Here, we retrieve aerosol amount and type from MISR over all types of water. The primary limitation is an upper bound on aerosol optical depth (AOD), as the algorithm must be able to distinguish the surface. This updated MISR research aerosol retrieval algorithm (RA) also assumes that light reflection by the underlying ocean surface is Lambertian. The RA computes the ocean surface reflectance (R (sub rs)) analytically for a given AOD, aerosol optical model, and wind speed. We provide retrieval examples over shallow, turbid, and eutrophic waters and introduce a productivity and turbidity index (PTI), calculated from retrieved spectral R (sub rs), that distinguished water types (similar to the the normalized difference vegetation index, NDVI, over land). We also validate the new algorithm by comparing spectral AOD and Angstrom exponent (ANG) results with 2419 collocated AErosol RObotic NETwork (AERONET) observations. For AERONET 558 nanometer-interpolated AOD less than 1.0, the root-mean square error (RMSE) is 0.04 and linear correlation coefficient is 0.95. For the 502 cloud-free MISR and AERONET collocations with an AERONET AOD greater than 0.20, the ANG RMSE is 0.25 and r is 0.89. Although MISR RA AOD retrieval quality does not appear to be substantially impacted by the presence of turbid water, the MISR-RA-retrieved Angstrom exponent seems to suffer from increased uncertainty under such conditions. MISR supplements current ocean color sources in regions where sunglint precludes retrievals from single-view-angle instruments. MISR atmospheric correction should also be more robust than that derived from single-view instruments such as the Moderate Resolution Imaging Spectroradiometer (MODIS). This is especially true in regions of shallow, turbid, and eutrophic waters, locations where biological productivity can be high, and single-view-angle retrieval algorithms struggle to separate atmospheric from oceanic features.

Satellite Remote Sensing↗
NASA NTRS2018

Remote Sensing Applications for Water Resources Management, Including Droughts, Floods, and Associated Water Cycle Extremes II

Water resources management can benefit from applications of remote sensing and hydrologic models. These tools can be especially valuable during extreme events and in data-sparse regions. Observational platforms include the GPM, SMAP, Terra, Aqua, Landsat, GRACE, and Sentinel satellites, and other satellite and airborne platforms. They can support the operational water resources management community in responding to climate change, increases in climate variability and the frequency of extreme events. This session will highlight advances in the use of satellite, airborne and ground-based sensor networks to: measure the quantity/quality of hydrologic resources in the U.S. and internationally; provide information to water managers to improve water resources management; and support risk-based decision making. Topics of interest include (1) extreme events such as floods and droughts; (2) water supply and snow water resource monitoring and forecasting; (3) evapotranspiration, soil moisture, groundwater, and agricultural water management; (4) water quality and (5) global water sustainability.

Bolten, John D.↗
NASA NTRS2019

Water-Saving Agriculture Can Deliver Deep Water Cuts for China

China is working hard to reconcile growing demands for freshwater with already oversubscribed renewable water resources. However, the knowledge essential for setting and achieving the intended water consumption cuts remains limited. Here we show that on-farm water management interventions such as improved irrigation and soil management practices for maize cultivation can lead to substantial water consumption reductions, by a simulated total of 28-46% (7-14 billion m3/year) nationally, with or without the impacts of climate change. The water consumption cut is equivalent to 16-31% of the ultimate capacity of the South-North Water Transfer Project. Much of the reduction is achievable at the populous and water-stressed North China Plain and Northeast China. Meanwhile, the interventions can increase maize production by an estimated 7-15%, meeting 22-28% of demand increase projected for 2050. The water management and food production improvements obtained are crucial for achieving multiple Sustainable Development Goals (SDGs) related to water, land, and food in China and far beyond.

Guorui Huang↗
DOE OSTI2022

In Hot Water! The Challenges and Barriers of Decarbonizing Water Heating in Multifamily Buildings: Preprint

Domestic hot water heating is responsible for 32% of the total energy consumption in multifamily buildings and offers a significant decarbonization opportunity. An extensive market assessment was conducted to understand and document key technical and economic barriers to electrification of domestic water heating in multifamily buildings throughout the U.S. Through the program, 77 interviews were conducted to understand key market drivers and technical challenges associated with electrification of water heating systems in both retrofit and new construction scenarios. Interviewees encompassed a wide range of stakeholders in the ecosystem surrounding water heating systems, including suppliers, manufacturers, designers, owners, utilities, and developers. This paper documents key interview takeaways, including an extensive list of market barriers, technical challenges, and sought-after technology attributes that can inform pertinent design criteria for electric water heating research, development, and deployment efforts. Among economics and energy efficiency features, interviewees overwhelmingly alluded to space constraints, cold air exhaust, and lack of clear guidance regarding distributed versus centralized design selections as key challenges associated with mass adoption of electric water heating. Owners and developers seek systems with minimal footprint, which maximize rentable space and profits. Moreover, distributed heat pump solutions should balance ducting costs that mitigate cold exhaust entrainment into conditioned zones. Lastly, the market needs clear guidance regarding the selection of distributed versus central electric hot water systems.

challenges of water heating electrification↗
DOE OSTI2018

Unique p-n Heterostructured Water-Borne Nanoparticles Exhibiting Impressive Charge-Separation Ability

The ecofriendly synthesis of organic semiconductors with heterojunctions is of interest and requires surfactants to stabilize colloidal nanoparticles (NPs) in aqueous solution. The use of conventional surfactants results in p-n heterostructured NPs, in which both p- and n-type semiconductors are phase separated and confined within a core surrounded by the surfactant shell. The performances of these devices, however, are not comparable to those of solid organic semiconductor films. Further efforts are required to understand and control the morphological structure of the nanoparticles to improve their performances. Here, by using a new class of polyethyleneglycol-based surfactant, PEG-C60, we synthesized unique p-n heterostructured water-borne NPs that comprise a p-type semiconductor core and an n-type PEG-C60 shell. We demonstrate that the morphology gives rise to charge separation superior to conventional water-borne NPs. These PEG-C60-based water-borne NPs can, thus, provide a new paradigm in the current field of water-based organic semiconductor colloids.

Water-borne nanoparticles, Water-based colloids, P↗
DOE OSTI2018

Control of Shell Morphology in p-n Heterostructured Water-Processable Semiconductor Colloids: Toward Extremely Efficient Charge Separation

This article describes p-n heterostructured water-borne semiconductor naonoparticles (NPs) with unique surface structures via control of shell morphology. The shell particles, comprising PC60-PC61BM composite, having n-type semiconductor characteristic, notably influence the charge carrier behavior in the core-shell NPs. A one- or two-phase methodology based on a PC60 surfactant-water phase and PC61BM n-type semiconductor-organic phase provided highly specific control over the shell structure of the NPs, which promoted their superior charge separation ability when combined with poly-3-hexyl-thiophene (P3HT). Moreover, the resulting water-borne NPs exhibit shell morphology-dependent carrier quenching and stability, which was characterized via luminescence studies paired with structural analysis. Corresponding to the results, outstanding performances of photovoltaic cells with over 5 % efficiency were achieved. The results suggest that the surrounding shell environments, such as the shell structure, and its electronic charge density, were crucial in determining the overall activity of the core-shell p-n heterostructured NPs. Thus, this work provides a new protocol in the current fields of water-based organic semiconductor colloids.

charge separation↗
DOE OSTI2018

Manipulative experiments demonstrate how long-term soil moisture changes alter controls of plant water use

Tree transpiration depends on biotic and abiotic factors that might change in the future, including precipitation and soil moisture status. Although short-term sap flux responses to soil moisture and evaporative demand have been the subject of attention before, the relative sensitivity of sap flux to these two factors under long-term changes in soil moisture conditions has rarely been determined experimentally. We tested how long-term artificial change in soil moisture affects the sensitivity of tree-level sap flux to daily atmospheric vapor pressure deficit (VPD) and soil moisture variations, and the generality of these effects across forest types and environments using four manipulative sites in mature forests. Exposure to relatively long-term (two to six years) soil moisture reduction decreases tree sap flux sensitivity to daily VPD and relative extractable water (REW) variations, leading to lower sap flux even under high soil moisture and optimal VPD. Inversely, trees subjected to long-term irrigation showed a significant increase in their sensitivity to daily VPD and REW, but only at the most water-limited site. The ratio between the relative change in soil moisture manipulation and the relative change in sap flux sensitivity to VPD and REW variations was similar across sites suggesting common adjustment mechanisms to long-term soil moisture status across environments for evergreen tree species. Overall, our results show that long-term changes in soil water availability, and subsequent adjustments to these novel conditions, could play a critical and increasingly important role in controlling forest water use in the future.

acclimation↗
DOE OSTI2022

Water limiting current measurements in anion exchange membrane fuel cells (AEMFCs); part 1: Water limiting current method development

We report water management is critical in optimizing anion exchange membrane fuel cell (AEMFCs) performance and durability. The role of membranes on determining cell water balance in AEMFCs has received limited study. A more thorough understanding of membrane water transport parameters is necessary for thorough cell optimization. In this study, a novel method for probing limiting current based on water flux across an AEMFC is presented for the first time. The water limiting current has been investigated as a function of relative humidity of anode and cathode streams, cathode backpressure and cell operating temperature. From these studies, it is clearly shown that water diffusion through the membrane from the anode is the most critical mechanism for achieving high current density performance and durability. The developed method can act as a novel screening technique that focuses on the impacts of water transport parameters and helps identify promising membrane materials based on their water transport properties. A critical but underappreciated facet of AEMFC performance and durability.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Water Migration and Swelling in Engineered Barrier Materials for Radioactive Waste Disposal

Deep, underground repositories are needed to isolate radioactive waste from the biosphere. Because bentonite is an integral component of many multibarrier repository systems, information on the hydraulic behavior of bentonite is crucial for modeling the long-term viability of such systems. In this paper the hydraulic behavior of bentonite samples was analyzed as a function of aggregate size, and samples were subjected to hydrothermal treatments involving contact with NaCl, KCl, and deionized water. Neutron and X-ray imaging were used to quantify water sorption into packed bentonite samples and bentonite swelling into the water column. The distance between the original clay-water interface and the wetting front was determined as a function of time. Average water uptake exhibited a square-root-of-time dependence in freshly prepared samples, but more variable rates were observed for samples previously in contact with water. The radiography was supported by small-angle neutron scattering analysis and ultra-small-angle neutron scattering analysis of aggregate size distributions and by inelastic neutron scattering to understand the physicochemical environment of the sorbed water. Results showed that hydrothermal treatment with KCl had the greatest effect of increased water transport in the bentonite, possibly as a result of the interaction of K + with smectite layers in the clay.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Field-scale mapping of California crop water productivity to inform water management in critically overdrafted groundwater basins

Crop water productivity (CWP) metrics can reveal how the dynamics of crop production and water use change across space and time. We use field-scale satellite inputs from 2016–2021 to estimate potential water savings for four crops (almonds, grapes, walnuts, and citrus—which collectively account for approximately one-third of California’s cropland area), within critically overdrafted groundwater sub-basins of California’s San Joaquin Valley. These annual estimates of field-level water savings potential are based on locally achievable CWP values for each crop type. Our findings show considerable spatial variation in CWP and potential water savings within each sub-basin. We find that increasing CWP to peak efficiency (defined as improving fields to the 95th percentile of observed CWP) for four crops could meet up to 36% of the estimated annual overdraft in San Joaquin Valley. For comparison, fallowing 5% of the four crop type fields in the same study area could potentially reduce annual overdraft by 11%. By delivering results at the field scale, our work can inform targeted interventions by irrigation district managers and more efficient allocation of state incentives for improved water management. For example, we estimate that state grant funding for water efficiency upgrades could have amplified potential water savings threefold by targeting investments to the least efficient fields.

54 ENVIRONMENTAL SCIENCES↗