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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.

Herman, Kristina M.↗
DOE OSTI2022

Analysis of water–energy nexus and trends in support of the sustainable development goals: A study using longitudinal water–energy use data

Water and energy are two critical natural resources necessary for human activities and socioeconomic development. Water and energy systems are highly interdependent, and water efficiency and energy efficiency are two related indicators for the United Nations' Sustainable Development Goals. It is critical to improve energy–water use efficiency to sustain socioeconomic development while reducing adverse effects on natural resources, society and the environment. By using longitudinal energy–water use data for China over the past 21 years, this paper develops a temporo-spatial study to address key issues and introduce analytical approaches needed to understand the water–energy nexus and support integrated resource planning and management to achieve the Sustainable Development Goals. Decomposition analysis indicates that the production effect was the dominating factor contributing the increase in the country's energy–water use, while energy–water efficiency is the major factor slowing the growth of the country's energy–water use. Changes and trends analyses show that the country's energy intensity, water intensity, and water/energy ratio significantly decreased from 1999 to 2019, but the rate of decline has slowed. The disparities of the country's provincial energy intensities, water intensities, and water/energy ratios significantly decreased with economic growth. Results suggest that improving energy–water efficiency is critical for the country to curb increasing energy and water use and achieve resource and environmental protection targets with rapid economic development. Furthermore, the disparities between regional energy-water efficiencies can be reduced along with economic growth, while an overheated economy can widen the disparities and result in unsustainable and inefficient utilization of resources. Government coordination, targets and policy as part of the efficiency governance system are critical for continuous energy–water efficiency improvement and directly influence the implementation and effectiveness of energy–water efficiency policy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Techno-economic analysis of the water, energy, and greenhouse gas emissions impacts from the adoption of water efficiency practices in the U.S. manufacturing sector

Water is a critical resource for all of manufacturing. As such, mitigating risks to the supply of water to manufacturing plants facilitates maintaining a vital manufacturing sector. Reductions in water use through water efficiency is one method for mitigating risk, however little is known about its potential in the United States (U.S.) manufacturing sector. Herein, we address this gap and calculate the water reduction potential in U.S. manufacturing from commercially available water efficiency opportunities specific to the manufacturing sector. A list of water efficiency measures specific to the manufacturing sector is compiled and applied to estimates of U.S. manufacturing water withdrawals. The energy and carbon dioxide equivalent (CO 2 e) emission impacts from implementation of these measures are also quantified to better inform the resource, environmental, and economic trade-offs from implementation of these measures. We find that the water savings potential from the evaluated measures is up to 60 percent of U.S. manufacturing water withdrawal for certain subsectors, with the energy and emissions impact dependent on the measure. Further, we calculate the levelized cost of conserved water for several water efficiency measures (-$\$4,000$ to $\$85$/thousand m 3 , where negative values indicate net cost savings and positive values indicate net cost expenditures) and compare them to the levelized cost of alternative water sources ($\$600$ to $\$3,400$/thousand m 3 ). The results show significant opportunities for water and energy use reductions at levelized costs at least one order of magnitude lower than alternative water supplies, with some being revenue-generating.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Hydraulic redistribution supplies a major water subsidy and improves water status of understory species in a longleaf pine ecosystem

Hydraulic redistribution (HR) is a common phenomenon in water-limited ecosystems; however, it remains unclear how the volume of water transported via HR compares to other components of the hydrologic budget and how HR influences water availability for understory plant communities. In this study, we investigate the absolute and relative magnitude of HR on a forest water budget and identify potential impacts of this water subsidy to understory plant communities. We scaled tree-level estimates of transpiration and HR of three common tree species naturally occurring in a longleaf pine woodland with plot-level measurements of basal area to determine their magnitude at the stand scale. We trenched plots containing understory vegetation but devoid of mature trees and their connected roots to exclude HR subsidies to understory plant species. We analysed soil water isotopes and assessed leaf water potential (Ψ L ) in trenched and control plots to determine if HR results in mixing of water among soil strata and improves understory plant moisture status. Water inputs from HR were equivalent to >30% of total rainfall for the site during the observation period and ~40% of total tree water uptake, depending on species. A stable isotope mixing model confirmed that soil water within HR-exposed plots was more similar to groundwater, whereas soil water within trenched plots was more similar to precipitation. Exclusion of HR via trenching decreased soil moisture and pre-dawn Ψ L for all understory species. These three lines of evidence suggest that HR from overstory trees redistributes a sizable portion of water from deeper to shallower soil profiles and that this water subsidy enhances understory plant water status.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Opportunistic Short‐Term Water Uptake Dynamics by Subalpine Trees Observed via In Situ Water Isotope Measurements

Abstract Variations in tree water sources are important to understand in semi‐arid ecosystems because climatic shifts towards lower snowpack and increased drought affect water availability in subalpine forests of the western US. Here, we use daily in situ measurements of stable isotopes ( 2 H & 18 O) in soil and tree stem water, soil matric potential and sap flow to study tree water uptake dynamics. We instrumented three soil profiles down to 90 cm, as well as three aspen and engelmann spruce trees near Gothic, Colorado, in the East River watershed. We observed the fate of natural isotopic variations in rainfall, soil, and plants from June to October 2022, and in August 2023 we conducted a 2 H labeled irrigation experiment. Our observations showed that all studied aspen trees compensated for water scarcity in the shallow soil by shifting the dominant water source at 60(±20) cm to ⅔ of uptake from 90 cm within a few days of a dry period. Both species relied on snowmelt stored in the subsoil to sustain transpiration. Intense rainfall caused the plant water uptake to shift partially to top soil layers within 2 days. Spruce transpiration was lower and relied more on snowmelt, because rainfall infiltration was low in the spruce stand due to high canopy interception. Our findings highlight the important role of snowmelt stored in the deep soil layers for subalpine forest drought response and the dominant fate of monsoonal rainfall to become transpiration rather than recharging groundwater and streams in the Upper Colorado River. Plain Language Summary There is a need to understand how trees in mountainous regions respond to dry conditions that lead to water scarcity, because climate projections suggest that such conditions will become more frequent in the future. Here we present a novel data set of measurements of daily stable isotopes of water across soil profiles and in tree stems of aspen and spruce. Our data show that when the upper soil dried out, aspen trees shifted to using water from deeper layers (beneath 60 cm) to keep transpiring. For spruce trees the uptake pattern is less clear, but both types of trees mainly used snowmelt stored in the deeper soil layers to survive the dry summer. After heavy rain, aspen and spruce trees switched to using water from the top 20 cm of soil. However, for spruce, only some rain reached the soil because the dense tree canopy intercepted it, so spruce trees stayed more dependent on snowmelt and used less water overall. This study shows how important deep snowmelt water is for helping forests survive dry periods and suggests that most summer rain is quickly used by trees rather than replenishing streams and groundwater in the headwaters of the Colorado River. Key Points Tree water resources changed within a few days from snow dominated to higher share of rainfall as soils wetted up after a dry period Compensatory plant water uptake by aspen from the deep layer (90 cm), while uptake from soil depths that became drier (60 cm) declined Strong differences between water sources and availability beneath aspen and spruce, respectively

Sprenger, Matthias↗
DOE OSTI2020

Pitch Variation Experiments in Water-Moderated Square-Pitched U(6.9)O 2 Fuel Rod Lattices with Fuel to Water Volume Ratios Spanning 0.08 to 0.67

The US Department of Energy (DOE) Nuclear Energy Research Initiative funded the design and construction of the Seven Percent Critical Experiment (7uPCX) at Sandia National Laboratories. The start-up of the experiment facility and the execution of the experiments described here were funded by the DOE Nuclear Criticality Safety Program. The 7uPCX is designed to investigate critical systems with fuel for light water reactors in the enrichment range above 5% 235 U. The 7uPCX assembly is a water-moderated and -reflected array of aluminum-clad square-pitched U(6.90%)O 2 fuel rods. Other critical experiments performed in the 7uPCX assembly are documented in LEU-COMP-THERM-078, LEU-COMP-THERM-080, LEU-COMPTHERM- 096, LEU-COMP-THERM-097, and LEU-COMP-THERM-101. The twenty-seven critical experiments in this series were performed in 2020 in the SCX at the Sandia Pulsed Reactor Facility. The experiments are grouped by fuel rod pitch. Case 1 is a base case with a pitch of 0.8001 cm and no water holes in the array. Cases 2 through 6 have the same pitch as Case 1 but contain various configurations with water holes, providing slight variations in the fuel-to-water ratio. Similarly, Case 7 is a base case with a pitch of 0.854964 cm and no water holes in the array. Cases 8 through 11 have the same pitch as Case 7 but contain various configurations with water holes. Cases 12 through 15 have a pitch of 1.131512 cm and differ according to the number of water holes in the array, with Case 12 having no water holes. Cases 16 through 19 have a pitch of 1.209102 cm and differ according to number of water holes in the array, with Case 16 having no water holes. Cases 20 through 23 have a pitch of 1.6002 cm and differ according to number of water holes in the array, with Case 20 having no water holes. Cases 24 through 27 have a pitch of 1.709928 cm and differ according to number of water holes in the array, with Case 24 having no water holes. As the experiment case number increases, the fuel-to-water volume ratio decreases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Exploration of a Novel Technique for Waste Heat Recovery Through Molecular Dynamics: Influence of Wettability and Electric Field on Water and Water-Based Nanofluids

Most of the energy produced globally comes by way of a heat engine. The Carnot principle places a limit as to how thermodynamically efficient a heat engine can be. There is no heat engine that can be 100% thermodynamically efficient and as such a substantial proportion of all heat supplied to a heat engine is lost as waste heat. Waste heat therefore is a large energy source ready to be properly utilized. Herein, a novel approach for converting waste heat to electricity is discussed. It involves the use of the liquid to vapor phase change of a material dielectric (water) or electrolyte (nanofluid) in the embodiment of a capacitor for direct thermal to electrostatic energy conversion. While this method of waste heat recovery could potentially be added to the ever expanding portfolio of energy conversion techniques, a number of aspects must be addressed before it can be brought into practice. Water was seen as an ideal dielectric phase change material given its high relative permittivity ratio when in the liquid form as compared to its vapor form. However, given its short voltage holdoff time the phase change of water would need to occur rapidly. This brings up concerns of explosive boiling. Herein, molecular dynamics analysis into the explosive boiling behavior of thin water films gave more insight into how the interaction between the surface and liquid affected explosive boiling onset time. A Lennard-Jones potential with one interaction site and a Morse potential with three interaction sites between water and solid substrate were used. It was found generally that a stronger interaction between water film and substrate led to faster explosive boiling onset times but an increase in the number of interaction sites delayed explosive boiling, even at the same wettability (contact angle). Understanding changes in the density and enthalpy of vaporization of a liquid dielectric such as water in the presence of an electric field is of importance due to the electrostatic nature of the waste heat conversion method under consideration. Specifically, if both density and enthalpy of vaporization are increased, the thermodynamic efficiency of the waste heat conversion method under consideration is decreased. Electric field effects are explored herein via molecular dynamics using two water models, the TIP4P-Ew and SWM4-NDP. The SWM4-NDP model is polarizable while the TIP4P-Ew model is not, which allows for a determination of the importance of model polarizability (i.e. variation in water model dipole moment) on these two properties of water when subjected to an electric field. Herein it was found that both water models respond similarly in terms of density and vaporization enthalpy variance upon the introduction of an electric field. Comparison was also made to the pressure induced by the electric field (electrostriction pressure) by way of a density comparison and it was found that the predicted electrostriction pressure overestimates the pressure experienced by water. Water by itself has a high enthalpy of vaporization, which limits the efficiency of the newly proposed conversion method. Research both experimental and through simulation has shown that the vaporization enthalpy of nanofluids can be engineered via nanoparticle size and material selection. An avenue less explored is manipulating the enthalpy of vaporization by altering the interaction strength between the nanoparticles and the base fluid. In practice this could be achieved through the addition of coatings to the nanoparticles to alter their wettability to the base fluid. This was explored by using a Lennard-Jones potential and Morse potential to model the interaction between base fluid (water) and the nanoparticle. For nanoparticles 2nm in diameter and at weight percentages up to 6%, the change in vaporization enthalpy due to alterations of the interaction strength between nanoparticle and base fluid was not significant (less than a 1% difference) when compared to the effect of altering the weight percentage of nanoparticles in the nanofluid or introducing an electric field. However, the effect of wettability may still become important at other nanoparticle concentrations and sizes. In all, the studies presented here further the understanding of phase change and thermodynamic properties of water and water based nanofluids under an electrostatic field which will help inform the development of a novel approach to waste heat conversion. The reduction of waste heat will improve energy sustainability outlooks.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Public water supply infrastructure extensification and diversification in surface waters is insufficient to meet future demands in Texas

The data were developed to evaluate the capacity of existing and potential new surface water supply infrastructure to meet projected public water demands across districts in Texas under multiple future socioeconomic and climate scenarios. The database integrates hydrologic, water quality, infrastructure, energy, cost, demographic, and demand-projection information for candidate surface water supply locations. Candidate sites include stream reaches, waterbodies, reservoir surplus locations, and potential new reservoir sites. Water availability is characterized using historical and projected flow conditions, while site suitability is evaluated using five indicators: Water Availability Index (WAI), Water Quality Index (WQI), Energy Requirement Index (ERI), Water Treatment Cost (WTC), and Water Infrastructure Cost (WIC). The datasets include statewide candidate-site information, district-level demand projections under Shared Socioeconomic Pathways (SSPs), runoff-based allocation constraints, climate-stress metrics, and optimization outputs evaluating alternative infrastructure planning strategies. Optimization results compare Business-as-Usual (BAU) and All Surface Water (AllSW) demand-management approaches under both scaled and fixed cost-cap strategies. Associated validation datasets provide district-level feasibility assessments, infrastructure selection outcomes, cost-cap utilization, demand satisfaction metrics, and constraint diagnostics. Additional datasets quantify projected changes in storage and flow conditions as well as water availability stress for both existing and newly selected intake locations under the SSP5 scenario for mid-century and late-century climate conditions. Together, these datasets support assessment of the extent to which surface-water infrastructure expansion and diversification strategies can satisfy future public water demands while accounting for hydrologic, economic, and planning constraints across Texas. Dataset(s) Description Dataset_preoptimization.xlsx Comprehensive pre-optimization dataset containing candidate water-supply sites and associated hydrologic, water-quality, infrastructure, climate, demographic, runoff, and demand-projection variables used as inputs to the optimization analyses. Includes variable descriptions and the full statewide candidate-site database. District_level_site_selection.zip - Compressed archive containing all SSP-specific district-level optimization result files MESIO_ssp1_results.xlsx District-level site selection results for SSP1 (MESIO). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. MESID_ssp2_results.xlsx District-level site selection results for SSP2 (MESID). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. LCMRD_ssp3_results.xlsx District-level site selection results for SSP3 (LCMRD). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-Low_ssp4l_results.xlsx District-level site selection results for SSP4-Low (IRDev-Low). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-High_ssp4h_results.xlsx District-level site selection results for SSP4-High (IRDev-High). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. RSIM_ssp5_results.xlsx District-level site selection results for SSP5 (RSIM). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. tx_hydrological_stress.xlsx Hydrological stress dataset for existing and newly selected intake locations. Includes projected mid-century and late-century changes, gain/loss classifications, planning strategy information, and accompanying variable descriptions. Also includes water-stress metrics derived from historical and projected low-flow conditions.

Okoye, Perpetua I. (ORCID:0000000215545033)↗
DOE OSTI2022

Methods for making bifunctional porous non-noble metal phosphide catalyst for overall water splitting, electrodes for overall water splitting, and methods for electrocatalytic water splitting

A method of manufacturing a bifunctional electrocatalyst for overall water splitting comprising oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) by growing electrocatalyst comprising primarily metallic phosphides on a three-dimensional substrate by: immersing the substrate in an iron nitrate solution to form a once disposed substrate; subjecting the once disposed substrate to thermal phosphidation with phosphorus powder under inert gas to grow metal phosphides thereupon and form a once subjected substrate; cooling the once subjected substrate to form a cooled, once subjected substrate; immersing the cooled, once subjected substrate in an iron nitrate solution to form a twice disposed substrate; and subjecting the twice disposed substrate to thermal phosphidation with phosphorus powder under inert gas to provide an electrode comprising the bifunctional electrocatalyst on the three-dimensional substrate.

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

Pitch Variation Experiments in Water-Moderated Square-Pitched U(6.90)O 2 Fuel Rod Lattices with Fuel to Water Volume Ratios Spanning 0.08 to 0.67

The twenty-seven critical experiments in this series were performed in 2020 in the SCX at the Sandia Pulsed Reactor Facility. The experiments are grouped by fuel rod pitch. Case 1 is a base case with a pitch of 0.8001 cm and no water holes in the array. Cases 2 through 6 have the same pitch as Case 1 but contain various configurations with water holes, providing slight variations in the fuel-to-water ratio. Similarly, Case 7 is a base case with a pitch of 0.854964 cm and no water holes in the array. Cases 8 through 11 have the same pitch as Case 7 but contain various configurations with water holes. Cases 12 through 15 have a pitch of 1.131512 cm and differ according to the number of water holes in the array, with Case 12 having no water holes. Cases 16 through 19 have a pitch of 1.209102 cm and differ according to number of water holes in the array, with Case 16 having no water holes. Cases 20 through 23 have a pitch of 1.6002 cm and differ according to number of water holes in the array, with Case 20 having no water holes. Cases 24 through 27 have a pitch of 1.709928 cm and differ according to number of water holes in the array, with Case 24 having no water holes. As the experiment case number increases, the fuel-to-water volume ratio decreases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Data and scripts associated with “Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics within Water-Tagging Enabled Hydrologic Models” (v3)

This data package is associated with the publication “Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics within Water-Tagging Enabled Hydrologic Models” submitted to Journal of Advances in Modeling Earth Systems (Butler et al. 2025). This study developed the Sequential Precipitation Input Tagging (SPIT) framework to tag input precipitation and estimate water transit times and hydrologic tracers. SPIT tags all precipitation events at regular intervals over an extended period (monthly tags over seven years) in a hydrologic model from 2016-2022. SPIT is applied at six National Ecological Observatory Network (NEON) sites across the continental United States to calculate transit time distributions (TTD) and derive from these mean transit times (MTT), fractions of young water (Fyw), and hydrologic tracer concentrations in stream water (δ18O) within a water-tagging enabled version of the Weather Research and Forecast (WT-WRF-Hydro) model with national water model (NWM) configurations. We go on to validate WT-WRF-Hydro estimates against Butler et al. (2023), who analyzed the same NEON sites using stable water isotope data to estimate water transit times. This new tracking method provides a detailed picture of water movement and helps improve predictions about water availability in the future. This data package was originally published in January 2025. It was updated May 2025 (v2; new and modified files) and October 2025 (v3; new and modified files). File and folder names were not revised to indicate changes. See the change history section in the readme for more details. This data package contains the data and scripts used to develop the SPIT framework WT-WRF-Hydro (Water Tagging Weather Research and Forecasting Hydrologic) model and is associated with the following GitHub repository: https://github.com/zbutler33/SPIT-Framework. This data package contains five parent folders: (1) “Manipulated_outputs”, (2) “Metadata”, (3) “Observed”, (4) “Outputs”, and (5) “Scripts”. Each of these parent folders contains additional subfolders and files. Please see the FLMD (“v*_Butler_2024_WT_WRF_Hydro_flmd.csv”) for a list of all the files contained in this data package and descriptions for each. See the data dictionary (“v*_Butler_2024_WT_WRF_Hydro_dd.csv”) for definitions and units of all of the tabular (files ending in “.csv” and ".tsv") column headers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Root lateral interactions drive water uptake patterns under water limitation

The plasticity of root water uptake determines the maintenance of transpiration during periods of water limitation and drought. However, the mechanistic basis of plant water uptake, as well as the implications of water uptake strategies at the individual and ecosystem scale remain elusive. We model three-dimensional root water uptake under variably saturated conditions for a one-hectare temperate forest plot for a growing season with a pronounced mid-season dry period. Variations in root architecture, hydraulic properties, and degree of lateral interaction between root systems produce divergent local responses to water limitation and provide insights on individual and community response to meteorological conditions. Results demonstrate the plasticity of ecosystem-scale responses to surface drying, where interacting roots shift regions of active uptake to deeper soil layers with less abundant root biomass. These shifts, a product of both root system and soil hydraulic properties, illustrate intimate links between root and soil hydraulics in determining plant water sourcing. Furthermore, we demonstrate that root lateral interactions are beneficial at the ecosystem-scale, even when trees compete for water. Specifically, a more spatially extensive root system facilitates access to a larger soil water reservoir, often ameliorating water limitation and reducing sharp water potential gradients. While the reduction of water stress is a benefit, it can be offset by increased root construction and maintenance costs associated with the larger rooting system. A plausible “viability” region of root communal co-existence is therefore implied where competitive pressures and root production costs are balanced by a potential water benefit.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

SANS quantification of bound water in water-soluble polymers across multiple concentration regimes

Contrast-variation small-angle neutron scattering (CV-SANS) is a widely used technique for quantifying hydration water in soft matter systems, but it is predominantly applied in the dilute regime or for systems with a well-defined structure factor. Here, CV-SANS was used to quantify the number of hydration water molecules associating with three water-soluble polymers with different critical solution temperatures and types of water–solute interactions in dilute, semidilute, and concentrated solution through the exploration of novel methods of data fitting and analysis. Multiple SANS fitting workflows with varying levels of model assumptions were evaluated and compared to give insight into SANS model selection. These fitting pathways ranged from general, model-free algorithms to more standard form and structure factor fitting. In addition, Monte Carlo bootstrapping was evaluated as a method to estimate parameter uncertainty through simulation of technical replicates. The most robust fitting workflow for dilute solutions was found to be form factor fitting without CV-SANS ( i.e. polymer in 100% D 2 O). For semidilute and concentrated solutions, while the model-free approach can be mathematically defined for CV-SANS data, the addition of a structure factor imposes physical constraints on the optimization problem, suggesting that the optimal fitting pathway should include appropriate form and structure factor models. The measured hydration numbers were consistent with the number of tightly bound water molecules associated with each monomer unit, and the concentration dependence of the hydration number was largely governed by the chemistry-specific interactions between water and polymer. Polymers with weaker water–polymer interactions ( i.e. those with fewer hydration water molecules) were found to have more bound water at higher concentrations than those with stronger water–polymer interactions due to the increase in the number of forced water–polymer contacts in the concentrated system. This SANS-based method to count hydration water molecules can be applied to polymers in any concentration regime, which will lead to improved understanding of water–polymer interactions and their impact on materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring the Consistency of Water Scarcity Inferences between Large-Scale Hydrologic and Node-Based Water System Model Representations of the Upper Colorado River Basin

Water resources model development and simulation efforts have seen rapid growth in recent decades to aid evaluations and planning around water scarcity and allocation. Models are typically developed by two distinct communities: (1) large-scale hydrologic modelers emphasizing hydroclimatological processes, and (2) water systems modelers emphasizing environmental, infrastructural, and institutional features that shape water scarcity at the local basin level. This study assesses whether two representative models from these communities produce consistent insights when evaluating the water scarcity vulnerabilities in the Upper Colorado River Basin within the state of Colorado. Results showed that although the regional-scale model [model for scale adaptive river transport (MOSART)—water management (WM)] can capture the aggregate effect of all water operations in the basin, it underestimates the subbasin-scale variability in specific user’s vulnerabilities. The basin-scale water systems model [State of Colorado’s Stream Simulation Model (StateMod)] suggests a larger variance of scarcity across the basin’s water users due to its more detailed accounting of local water allocation infrastructure and institutional processes. This model intercomparison highlights potentially significant limitations of large-scale studies in seeking to evaluate water scarcity and actionable adaptation strategies, as well as ways in which basin-scale water systems model’s information can be used to better inform water allocation and shortage when used in tandem with larger-scale hydrological modeling studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The future evolution of energy-water-agriculture interconnectivity across the US

Abstract Energy, water, and agricultural resources across the globe are highly interconnected. This interconnectivity poses science challenges, such as understanding and modeling interconnections, as well as practical challenges, such as efficiently managing interdependent resource systems. Using the US as an example, this study seeks to define and explore how interconnectivity evolves over space and time under a range of influences. Concepts from graph theory and input–output analysis are used to visualize and quantify key intersectoral linkages using two new indices: the ‘Interconnectivity Magnitude Index’ and the ‘Interconnectivity Spread Index’. Using the Global Change Analysis Model (GCAM-USA), we explore the future evolution of these indices under four scenarios that explore a range of forces, including socioeconomic and technological change. Analysis is conducted at both national and state level spatial scales from 2015 to 2100. Results from a Reference scenario show that resource interconnectivity in the US is primarily driven by water use amongst different sectors, while changes in interconnectivity are driven by a decoupling of the water and electricity systems, as power plants become more water-efficient over time. High population and GDP growth results in relatively more decoupling of sectors, as a larger share of water and energy is used outside of interconnected sector feedback loops. Lower socioeconomic growth results in the opposite trend. Transitioning to a low-carbon economy increases interconnectivity because of the expansion of purpose-grown biomass, which strengthens the connections between water and energy. The results highlight that while some regions may experience similar sectoral stress projections, the composition of the intersectoral connectivity leading to that sectoral stress may call for distinctly different multi-sector co-management strategies. The methodology we introduce here can be applied in diverse geographical and sectoral contexts to enable better understanding of where, when, and how coupling or decoupling between sectors could evolve and be better managed.

Khan, Zarrar (ORCID:0000000281478553)↗
DOE OSTI2021

Propagation of positive discharges in an air bubble having an embedded water droplet

Low temperature plasmas generated inside gas bubbles immersed in water is an effective method of rapidly transferring plasma generated reactive species to the water for applications in biomedicine, agriculture and environment. Reactive species are generally produced in the gas phase plasma and then solvate into the liquid. The large surface-to-volume ratio (SVR) of the bubble accelerates this process. In generating bubbles in water, aerosols and droplets are also contained within the bubble. These droplets also have a large SVR and so can be rapidly plasma activated. However, the presence of the droplets can also impact the propagation of the plasma in the bubble. In this paper, results are discussed from computational and experimental investigations of the formation and evolution of discharges in an air bubble immersed in water with an embedded water droplet. The computations were performed with a two-dimensional plasma hydrodynamics model. Experiments were performed with a quasi-2D bubble apparatus. In bubbles having a droplet, a plasma filament typically bridges from the powered electrode to the droplet, and then from the droplet to the bubble surface. A surface-hugging streamer also occurs on the inner bubble surface and on the surface of the droplet. Both surface streamers result in part from surface charge accumulation and can dominate the formation of reactive species that transport into the droplet. Increasing droplet conductivity suppresses propagation of the surface discharge and leads to a lower density of aqueous reactive species. Increasing conductivity of the surrounding water does not change the overall structure of the discharge but does slightly elevate the discharge intensity. Finally, the size and shape of the embedded droplet can significantly affect the formation and propagation of the streamer.

2D fluid modelling↗