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DOE OSTI2025

Completely Multipolar Model for Many-Body Water–Ion and Ion–Ion Interactions

This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range. This motivates an environment-dependent atomic polarizability parameter that depends on the strength of the local electric field experienced by the ions to account for strong damping, with anisotropy introduced by atomic multipoles. The resulting CMM model for ions provides accurate dimer surfaces and three-body polarization and charge transfer compared to EDA, and shows excellent performance on various ion benchmarks including vibrational frequencies and cluster geometries.

Heindel, Joseph P↗

NASA NTRS2019

The Connected Isotopic Water Cycle in the Community Earth System Model Version 1

Because of the pervasive role of water in the Earth system, the relative abundances of stable isotopologues of water are valuable for understanding atmospheric, oceanic, and biospheric processes, and for interpreting paleoclimate proxy reconstructions. Isotopologues are transported by both largescale and turbulent flows, and the ratio of heavy to light isotopologues changes due to fractionation that can accompany condensation and evaporation processes. Correctly predicting the isotopic distributions requires resolving the relationships between largescale ocean and atmospheric circulation and smallerscale hydrological processes, which can be accomplished within a coupled climate modeling framework. Here we present the water isotopeenabled version of the Community Earth System Model version 1 (iCESM1), which simulates global variations in water isotopic ratios in the atmosphere, land, ocean, and sea ice. In a transient Last Millennium simulation covering the 850-2005 period, iCESM1 correctly captures the latetwentiethcentury structure of δ(exp 18)O and δD over the global oceans, with more limited accuracy over land. The relationship between salinity and seawater δ(exp 18)O is also well represented over the observational period, including interbasin variations. We illustrate the utility of coupled, isotopeenabled simulations using both Last Millennium simulations and freshwater hosing experiments with iCESM1. Closing the isotopic mass balance between all components of the coupled model provides new confidence in the underlying depiction of the water cycle in CESM, while also highlighting areas where the underlying hydrologic balance can be improved. The iCESM1 is poised to be a vital community resource for ongoing model development with both modern and paleoclimate applications.

Brady, E.↗

DOE OSTI2023

Relative-Humidity Dependence of Electrochemically Active Surface Area in Porous Carbon Catalyst Layers

Polymer-electrolyte fuel cells (PEFCs) utilize porous catalyst layers (CLs) formed of carbon supports on which Pt particles are deposited and ionomer films are distributed. Carbon supports themselves have varying degrees of porosity, where high-surface-area carbon (HSC) supports possess nanometer-sized interior pores that are suitable for Pt nanoparticle deposition but prevent deleterious ionomer penetration. However, this requires protons to transport through water pathways inside the pores. To understand the generation of such pathways, we examine the various mechanisms of water uptake by PEFC CLs, and the subsequent impact of water uptake on Pt utilization through developing a multiphysics model of the water wetting phenomena as a function of relative humidity. The model details water uptake via ionomer absorption, capillary condensation in the hydrophilic pores, and surface adsorption using molecular potential that account for various water and surface dipole interactions. The results quantify how mesoporous carbons with highly hydrophilic pores increase Pt utilization through the development of wetted layers, which at the same time enable optimized gas-transport pathways. It also demonstrates the impact of pore-size distribution (PSD) and physical and chemical parameters on the water uptake phenomena, allowing for future CL particle and structure optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Following the Water: the Evolution of Ice-forming Regions in the Early Solar Nebula

The abundances of water-vapor and water-ice during the first ten million years of the protoplanetary solar nebula are simulated using a new condensation/sublimation model. This study builds on a "snow line" model reported in ApJ 627 L153 (2005); it uses a simple phenomenological model where water vapor molecules evolve from solar atomic abundance and eventually condenses to ice at colder points in the nebula once the water-vapor partial pressure exceeds a value determined by the phase diagram for water. The synthesis of water vapor from elementary species is modeled with a chemical network consisting of about 400 species and 4000 reactions. The evolution of the icy zone (and its relative abundance of solid ice) is traced from a limited region in the early hotter disk to its final state at the time when the gas is expelled and a planetary system begins to form. Possible effects of this dynamic motion on disk chemistry and organic molecule formation are also described.

Davis, Sanford S.↗

DOE OSTI2025

Exploring Afro-Asian water fluxes in CMIP5 and CMIP6 models: Present-day evaluation and future projections

Accurate representation and projection of water fluxes are vital, particularly in monsoon regions where seasonal variability and changes significantly impact water resources, agriculture, hydroelectric power generation, and the economy. This study uses both CMIP5 and CMIP6 models to investigate the present-day representation of key water flux components (including precipitation, evaporation, water vapor, and moisture advection) over the Afro-Asian region during the summer monsoon (JJAS). We also examine future changes under two emission scenarios and assess the underlying physical mechanisms driving these changes while identifying sources of projection uncertainty. Our results show that both models reasonably capture the present-day characteristics of water flux components, although with noticeable biases. Across most regions, we find that CMIP6 models demonstrate slight improvements over CMIP5 in the representation of these components. In a warmer future, a robust intensification of JJAS precipitation (exceeding 0.25 mm/day) is projected across the Afro-Asian region. This increase is largely driven by the vertical thermodynamic term associated with increasing temperature. We find that model uncertainty is the primary source of uncertainty in water flux projections, accounting for over 50 % of the total variance.

Climate change↗

NASA NTRS1987

Measurements of natural circulation flow in a scale model PWR reactor system during postulated degraded core accidents using laser anemometry

The natural circulation of a single-phase fluid in a scale-model pressurized water reactor system was studied during a postulated degraded core accident. A half section of a one-seventh scale model with a plexiglass adiabatic window was employed. Water and SF6 were used as the fluid. LDA was used to perform velocity measurements along the center plane of the model at five elevations. It was found that the recirculation flow patterns are nearly symmetric except near the hot legs and in the upper head and that the fluid in the upper plenum is well mixed.

Kadambi, J. R.↗

NASA NTRS1985

Preliminary study: Moisture-polymer interaction. Stuby objectives

The problems associated with mathematically modeling water-module interaction phenomena, including sorption and desorption, diffusion, and permeation are discussed. With reliable analytical models, an extensive materials data base, and solar radiation surface meteorological observations (SOLMET) weather data, predicting module lifetimes in realistic environments can become a practical reality. The status of the present techniques of simulating the various transport mechanisms was reported. The Dent model (a modified Brunauer-Emmet-Teller) approach represented polyvinyl butyral (PVB) sorption data. A 100-layer material model and Fick's diffusion model gave diffusivity values exhibiting adequate agreement with those measured for PVB. Diffusivity of PVB is concentration dependent, decreasing as the water content in PVB increases. The temperature dependence of diffusion in PVB is well modeled by the Arrhenius rate equation. Equilibrium conductivity and leakage current data are well represented by Hearle's model for bulk ionic conductivity. A nodal network analysis using the Systems Improved Numerical Differencing Analyzer (SINDA) Thermal Analyzer gave reasonable correlation with measurable data. It is concluded that realistic lifetime predictions seem to be feasible.

Wen, L. C.↗

NASA NTRS2007

Estimating Irrigation Water Requirements using MODIS Vegetation Indices and Inverse Biophysical Modeling

An inverse process approach using satellite-driven (MODIS) biophysical modeling was used to quantitatively assess water resource demand in semi-arid and arid agricultural lands by comparing the carbon and water flux modeled under both equilibrium (in balance with prevailing climate) and non-equilibrium (irrigated) conditions. Since satellite observations of irrigated areas show higher leaf area indices (LAI) than is supportable by local precipitation, we postulate that the degree to which irrigated lands vary from equilibrium conditions is related to the amount of irrigation water used. For an observation year we used MODIS vegetation indices, local climate data, and the SiB2 photosynthesis-conductance model to examine the relationship between climate and the water stress function for a given grid-cell and observed leaf area. To estimate the minimum amount of supplemental water required for an observed cell, we added enough precipitation to the prevailing climatology at each time step to minimize the water stress function and bring the soil to field capacity. The experiment was conducted on irrigated lands on the U.S. Mexico border and Central Asia and compared to estimates of irrigation water used.

Imhoff, Marc L.↗

NASA NTRS2007

NASA's Potential Contributions for Remediation of Retention Ponds Using Solar Ultraviolet Radiation and Photocatalysis

This Candidate Solution uses NASA Earth science research on atmospheric ozone and aerosols data (1) to help improve the prediction capabilities of water runoff models that are used to estimate runoff pollution from retention ponds, and (2) to understand the pollutant removal contribution and potential of photocatalytically coated materials that could be used in these ponds. Models (the EPA's SWMM and the USGS SLAMM) exist that estimate the release of pollutants into the environment from storm-water-related retention pond runoff. UV irradiance data acquired from the satellite mission Aura and from the OMI Surface UV algorithm will be incorporated into these models to enhance their capabilities, not only by increasing the general understanding of retention pond function (both the efficacy and efficiency) but additionally by adding photocatalytic materials to these retention ponds, augmenting their performance. State and local officials who run pollution protection programs could then develop and implement photocatalytic technologies for water pollution control in retention ponds and use them in conjunction with existing runoff models. More effective decisions about water pollution protection programs could be made, the persistence and toxicity of waste generated could be minimized, and subsequently our natural water resources would be improved. This Candidate Solution is in alignment with the Water Management and Public Health National Applications.

Underwood, Lauren W.↗

NASA NTRS1988

A semianalytic radiance model of ocean color

A semianalytical radiance model is developed which predicts the upwelled spectral radiance at the sea surface as a function of the phytoplankton pigment concentration for Morel Case 1 waters. The model is in good agreement with experimental measurements carried out in waters which were not included in the data base used to derive it. It suggests that the observed variability in the radiance is due to variations in the backscattering of plankton and the associated detrital material. The model is extended to include other material in the water, such as dissolved organic material, referred to as yellow substances, and detached coccoliths from coccolithophorids, e.g., Emiliana huxleyi. Potential applications include an improved biooptical algorithm for the retrieval of pigment concentrations from satellite imagery in the presence of interference from detached coccoliths and an improved atmospheric correction for satellite imagery. The model also serves to identify and to interpret deviations from Case 1 waters.

Gordon, Howard R.↗

NASA NTRS1991

Positive water vapour feedback in climate models confirmed by satellite data

It has recently been suggested that GCMs used to evaluate climate change overestimate the greenhouse effect due to increased concentrations of trace gases in the atmosphere. Here, new satellite-generated water vapor data are used to compare summer and winter moisture values in regions of the middle and upper troposphere that have previously been difficult to observe with confidence. It is found that, as the hemispheres warm, increased convection leads to increased water vapor above 500 mbar in approximate quantitative agreement with results from current climate models. The same conclusion is reached by comparing the tropical western and eastern Pacific regions. Thus, water vapor feedback is not overestimated in models and should amplify the climate response to increased trace-gas concentrations.

Rind, D.↗

DOE OSTI2023

Water isotopes, climate variability, and the hydrological cycle: recent advances and new frontiers

Abstract The hydrologic cycle is a fundamental component of the climate system with critical societal and ecological relevance. Yet gaps persist in our understanding of water fluxes and their response to increased greenhouse gas forcing. The stable isotope ratios of oxygen and hydrogen in water provide a unique opportunity to evaluate hydrological processes and investigate their role in the variability of the climate system and its sensitivity to change. Water isotopes also form the basis of many paleoclimate proxies in a variety of archives, including ice cores, lake and marine sediments, corals, and speleothems. These records hold most of the available information about past hydrologic variability prior to instrumental observations. Water isotopes thus provide a ‘common currency’ that links paleoclimate archives to modern observations, allowing us to evaluate hydrologic processes and their effects on climate variability on a wide range of time and length scales. Building on previous literature summarizing advancements in water isotopic measurements and modeling and describe water isotopic applications for understanding hydrological processes, this topical review reflects on new insights about climate variability from isotopic studies. We highlight new work and opportunities to enhance our understanding and predictive skill and offer a set of recommendations to advance observational and model-based tools for climate research. Finally, we highlight opportunities to better constrain climate sensitivity and identify anthropogenically-driven hydrologic changes within the inherently noisy background of natural climate variability.

Dee, Sylvia (ORCID:000000022140785X)↗

NASA NTRS1987

Molecular dynamics of the water liquid-vapor interface

The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

NASA Center ARC↗

NASA NTRS2016

Differences in Water Vapor Radiative Transfer Among 1D Models Can Significantly Affect the Inner Edge of the Habitable Zone

An accurate estimate of the inner edge of the habitable zone is critical for determining which exoplanets are potentially habitable and for designing future telescopes to observe them. Here, we explore differences in estimating the inner edge among seven one-dimensional radiative transfer models: two line-by-line codes (SMART and LBLRTM) as well as five band codes (CAM3, CAM4_Wolf, LMDG, SBDART, and AM2) that are currently being used in global climate models. We compare radiative fluxes and spectra in clear-sky conditions around G and M stars, with fixed moist adiabatic profiles for surface temperatures from 250 to 360 K. We find that divergences among the models arise mainly from large uncertainties in water vapor absorption in the window region (10 μm) and in the region between 0.2 and 1.5 μm. Differences in outgoing longwave radiation increase with surface temperature and reach 10–20Wm(exp −2); differences in shortwave reach up to 60 Wm(exp −2), especially at the surface and in the troposphere, and are larger for an M-dwarf spectrum than a solar spectrum. Differences between the two line-by-line models are significant, although smaller than among the band models. Our results imply that the uncertainty in estimating the insolation threshold of the inner edge (the runaway greenhouse limit) due only to clear-sky radiative transfer is ≈10% of modern Earth’s solar constant (i.e., ≈34 Wm(exp −2) in global mean) among band models and ≈3% between the two line-by-line models. These comparisons show that future work is needed that focuses on improving water vapor absorption coefficients in both shortwave and longwave, as well as on increasing the resolution of stellar spectra in broadband models.

Numerical methods↗

NASA NTRSDate not supplied

SWOT Applications for WRF-Hydro Modeling in Alaska

The Surface Water Ocean Topography (SWOT) mission, launching next year, will provide high-spatial resolution measurements of terrestrial surface water, including global rivers with widths greater than 50-100 m. SWOT measurements are naturally suited for stream hydrology, and many previous studies have worked to quantify the impact of SWOT observations on the modeling of channel flow. This work highlights the application of SWOT for WRF-Hydro modeling in Alaska for data assimilation and model calibration to support ongoing National Oceanic and Atmospheric Administration (NOAA) National Water Model development. Results demonstrate the effectiveness of using SWOT discharge estimates to calibrate WRF-Hydro in ungauged basins, and quantifies the impact of SWOT data assimilation on WRF-Hydro performance.

Nicholas Elmer↗

DOE OSTI2023

Cycles-L: A Coupled, 3-D, Land Surface, Hydrologic, and Agroecosystem Landscape Model

Managing landscapes to increase agricultural productivity and environmental stewardship can be informed by spatially-distributed models that operate at spatial and temporal scales that are intervention-relevant. This paper presents Cycles-L, a landscape-scale agroecosystem and hydrologic modeling system, using as a test case a watershed in Pennsylvania. Cycles-L emerges from melding the landscape and hydrology structure of Flux-PIHM, a 3-D land surface hydrologic model, with the agroecosystem processes in the Cycles model. Consequently, Cycles-L can simulate processes affected by topography, soil heterogeneity, and management practices, owing to its physically-based hydrology that can simulate horizontal and vertical transport of solutes with water. The model was tested at a 730-ha experimental watershed within the Mahantango Creek watershed. Cycles-L simulated well stream water and mineral nitrogen discharge (Nash-Sutcliffe coefficient 0.55 and 0.60, respectively) and grain yield (root mean square error 1.2 Mg ha -1 ). Cycles-L outputs are as good or better than those obtained with the uncoupled Flux-PIHM (water discharge) and Cycles (grain yield) models. Modeled spatial patterns of nitrogen fluxes like denitrification illustrate the combined control of crop management and topography. For example, denitrification is almost twice as high when simulated with Cycles-L than when simulated with Cycles 1-D. Due to its spatial and temporal resolution, Cycles-L fills a gap in the availability of models that operate at a scale relevant to evaluate interventions in the landscape. Cycles-L can become a central component in tools for climate change scenario analysis, precision agriculture, precision conservation, and artificial intelligence-based decision support systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Global Inter-Basin Hydrological Transfer Database

This document describes a global database of inter-basin hydrological transfers that has been used by the University of New Hampshire Water Balance Model for several years. The database has focussed primarily on large scale water transfers that are built, under-construction, or proposed.

Hydrological Infrastructure↗

DOE OSTI2023

mosartwmpy sample input data; 1980 - 1985

Sample input data spanning the years 1980-1985 for running the `mosartwmpy` water routing and management model: https://github.com/IMMM-SFA/mosartwmpy. More information is available in the README.md. Changelog: v0.0.6: updates reservoir parameters to indicate which reservoirs should follow generic operating rules and which should follow ISTARF data-driven operating rules. v0.0.5: adds supporting files for running the Farmer Agent Based Model of adaptive water demand.

Rexer, Emily↗