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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 OSTI2021

Toward Urban Water Security: Broadening the Use of Machine Learning Methods for Mitigating Urban Water Hazards

Due to the complex interactions of human activity and the hydrological cycle, achieving urban water security requires comprehensive planning processes that address urban water hazards using a holistic approach. However, the effective implementation of such an approach requires the collection and curation of large amounts of disparate data, and reliable methods for modeling processes that may be co-evolutionary yet traditionally represented in non-integrable ways. In recent decades, many hydrological studies have utilized advanced machine learning and information technologies to approximate and predict physical processes, yet none have synthesized these methods into a comprehensive urban water security plan. In this paper, we review ways in which advanced machine learning techniques have been applied to specific aspects of the hydrological cycle and discuss their potential applications for addressing challenges in mitigating multiple water hazards over urban areas. We also describe a vision that integrates these machine learning applications into a comprehensive watershed-to-community planning workflow for smart-cities management of urban water resources.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Exploration missions beyond low-earth-orbit (LEO) will require advanced instrumentation to monitor water quality. Traveling beyond LEO means the transfer of water samples to an Earth-based laboratory for detailed analysis is not feasible. Detailed analysis of water composition during exploration is still necessary, because having the capability to determine the specific organic chemical causing a change in total organic carbon (TOC) or the specific metal or ionic species causing a change in conductivity has the potential to inform the crew health and system management decisions. On a new vehicle such as a lunar or Mars surface habitat or a Mars transit vehicle, finding “new” impurities not seen on ISS should be expected. The key is to identify the impurity so the correct action can be taken. On ISS we can measure TOC, conductivity, and other physical properties but do not have the capability for detailed analysis using vehicle instrumentation. This is acceptable because ISS can send samples down to Earth for further analysis and obtain the detailed composition. The Spacecraft Water Impurity Monitor (SWIM) will provide detailed water quality analysis for missions in which sample down mass is not available. SWIM is a system comprising organic and inorganic analysis modules. For organic chemicals, a gas chromatograph mass spectrometer (GCMS) detects and identifies organic impurities. For inorganic species, a capillary electrophoresis capacitively coupled contactless conductivity detection (CE-C4D) system as well as ion specific electrodes detect and identify metal ions and other inorganic salts / acids. The SWIM technology demonstration project has completed a System Requirements Review (SRR) to finalize detection requirements and is currently working to refine vehicle interface requirements for a future technology demonstration. The project also has begun preliminary flight design activities for the core analyzers in the instrument suite.

Water Monitoring↗
NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Exploration missions beyond low-earth-orbit (LEO) will require advanced instrumentation to monitor water quality. Traveling beyond LEO means the transfer of water samples to an Earth-based laboratory for detailed analysis is not feasible. Detailed analysis of water composition during exploration is still necessary, because having the capability to determine the specific organic chemical causing a change in total organic carbon (TOC) or the specific metal or ionic species causing a change in conductivity has the potential to inform the crew health and system management decisions. On a new vehicle such as a lunar or Mars surface habitat or a Mars transit vehicle, finding “new” impurities not seen on ISS should be expected. The key is to identify the impurity so the correct action can be taken. On ISS we can measure TOC, conductivity, and other physical properties but do not have the capability for detailed analysis using vehicle instrumentation. This is acceptable because ISS can send samples down to Earth for further analysis and obtain the detailed composition. The Spacecraft Water Impurity Monitor (SWIM) will provide detailed water quality analysis for missions in which sample down mass is not available. SWIM is a system comprising organic and inorganic analysis modules. For organic chemicals, a gas chromatograph mass spectrometer (GCMS) detects and identifies organic impurities. For inorganic species, a capillary electrophoresis capacitively coupled contactless conductivity detection (CE-C4D) system as well as ion specific electrodes detect and identify metal ions and other inorganic salts / acids. The SWIM technology demonstration project has completed a System Requirements Review (SRR) to finalize detection requirements and is currently working to refine vehicle interface requirements for a future technology demonstration. The project also has begun preliminary flight design activities for the core analyzers in the instrument suite.

Water Monitoring↗
DOE OSTI2025

Enhancing water and oxygen transport through electrode engineering for AEM water electrolyzers

Anion-exchange membrane water electrolyzers (AEMWEs) can accelerate the deployment of more efficient and affordable hydrogen production solutions. Here, electrode structure is shown to affect water back-diffusion and oxygen transport, which, in return, governs overpotential behaviors in AEMWEs. Measurements indicate that electrode with copious catalytic sites produces water close to the AEM, creating a higher water gradient and driving water back-diffusion, which improves membrane hydration and mass transport. In situ measurement reveals a high pH gradient near the anode surface, which affects anode kinetics. Operando measurement shows reduced oxygen accumulation when decoupling oxygen production and transport on anode. Catalyst ink rheology and stability are tuned with additives to realize scalable fabrication of electrodes with enhanced transport features, allowing AEMWE to operate at 2 A cm−2 for over 1,000+ h at a 2.3 μV h−1 degradation rate. Analysis during and post-durability provides insights into degradation mechanisms. This work demonstrates an electrode design strategy for efficient and durable AEMWEs.

AEM↗
DOE OSTI2022

Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

For the past 50 years, researchers have sought molecular models that can accurately reproduce water’s microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, molecular dynamics simulations with the many-body MB-pol model are performed to monitor the thermodynamic response functions and local structure of liquid water from the boiling point down to deeply supercooled temperatures at ambient pressure. The isothermal compressibility and isobaric heat capacity show maxima near 223 K, in excellent agreement with recent experiments, and the liquid density exhibits a minimum at ~208 K. A local tetrahedral arrangement, where each water molecule accepts and donates two hydrogen bonds, is found to be the most probable hydrogen-bonding topology at all temperatures. Further, this work suggests that MB-pol may provide predictive capability for studies of liquid water’s physical properties across broad ranges of thermodynamic states, including the so-called water’s “no man’s land” which is difficult to probe experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Using Probabilistic Methods in Water Scarcity Assessments: A First Step Towards a Water Scarcity Risk Assessment Framework

Water scarcity -driven by climate change, climate variability, and socioeconomic developments- is recognized as one of the most important global risks, both in terms of likelihood and impact. Whilst a wide range of studies have assessed the role of long term climate change and socioeconomic trends on global water scarcity, the impact of variability is less well understood. Moreover, the interactions between different forcing mechanisms, and their combined effect on changes in water scarcity conditions, are often neglected. Therefore, we provide a first step towards a framework for global water scarcity risk assessments, applying probabilistic methods to estimate water scarcity risks for different return periods under current and future conditions while using multiple climate and socioeconomic scenarios.

water scarcity↗
NASA NTRS1993

Temporal Changes in Endmember Abundances, Liquid Water and Water Vapor Over Vegetation at Jasper Ridge

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. 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.

liquid↗
DOE OSTI2024

Water Security: Trends, Capabilities, and Research Directions to Secure Water Infrastructure

Water and wastewater sector is target rich and resource poor ~153k water utilities, serve 80% of US population ~16k publicly-owned wastewater systems in the US serve 75% of the population Need scalable solutions to fit small and medium to large systems Federal attention to critical infrastructure continues to grow – particularly in the water sector Increase in water sector incidents and threats for large scale disruption – particularly by nation-state actors and their proxies EPA is the SRMA DHS CISA focuses on critical infrastructure protection across sectors They must work together to secure WWW systems Research capabilities to enable secure water systems Current and future threats Resilience – natural disasters, accidents, cyber-physical attacks

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Sequential Precipitation Input Tagging (SPIT) to Estimate Water Transit Times and Hydrologic Tracer Dynamics Within Water‐Tagging Enabled Hydrologic Models

Determining the age distribution of water exiting a catchment is important for understanding groundwater storage and mixing. New water-tagging capabilities within models track precipitation events as they move through simulated storages, yet forward modeling of individual events may not systematically capture the full transit time distribution (TTD). Here, we present a “sequential precipitation input tagging” (SPIT) framework to tag all input precipitation at regular intervals during extended model simulations. Monthly tags over 7 years were applied at six National Ecological Observatory Network sites to calculate TTDs and derive mean virtual tracer age, $\overline{T_{V}}$, fractions of young water, F yw , and hydrologic tracer concentrations (water isotopes δ 18 O and δ 2 H) within a tagging enabled version of the Weather Research and Forecast hydrologic model (WRF-Hydro). Throughout seven simulation years, the fraction of simulated discharge derived from tagged events, F tag , increased each year, with the final year's F tag ranging from 66% to 100% and highlights the need to apply SPIT over many years to understand TTDs. When the F tag was >75%, simulated $\overline{T_{V}}$ ranged 179–923 days and F yw 0.6%–23.9%, with daily values exhibiting a power-law relationship with precipitation, discharge, and groundwater. Through implementation of SPIT, we find this hydrologic model configuration performs poorly in estimation of $\overline{T_{V}}$ and F yw (root mean squared error of 469 days and 14.4% respectively), suggesting it misrepresents subsurface mixing. Thus, the SPIT framework provides a reproducible approach to calculate watershed transit times within tagging enabled models and thereby assess and improve representation of hydrologic processes.

fraction of young water↗
DOE OSTI2026

Facet-Dependent Water Inhibition of Alkanol Dehydration on TiO2 via Distinct Water–Alkanol Complexes

Water is ubiquitous in biomass-derived feeds, yet its molecular impact on oxygen-elimination reactions remains poorly understood, particularly for catalysts exposing different facets. Here, we utilize well-defined TiO2 nanocrystals with dominant (101) and (001) facets to reveal a pronounced facet-dependent effect of water, where inhibition for dehydration of isopropanol (IPA) on the TiO2(001) surface is about four times more severe than TiO2(101). Through a combination of in situ solid state NMR, in situ infrared spectroscopy, kinetics studies, and theoretical calculations, we demonstrate that this disparity arises from the formation of distinct alkanol-water complex intermediates. On TiO2(001), IPA undergoes dissociative adsorption to form an isopropoxide-H2O complex that readily drives the surface into a complex-dominated regime. This pathway increases the activation barrier for C–H cleavage by 40 kJ mol-1 by inducing a disordered transition state. In contrast, TiO2(101) favors molecular IPA adsorption with weak hydrogen bonding to water, resulting in a smaller complex formation constant and a much smaller activation barrier increase (25 kJ mol-1). By quantitatively linking facet-dependent complex coverage to transition-state destabilization, this work moves beyond simple site-blocking models and provides a conceptual framework for designing catalysts that remain active in water-containing environments

Hu, Wenda↗
DOE OSTI2026

Theoretical model of dielectrophoretic water vapor condensation during multiphase flow of electrically charged water droplets in air

Water droplet growth in air, influenced by vapor diffusion and electrical charging, has significant implications for indoor air quality, cloud formation, and aerosol dynamics. Here, this study presents a comprehensive theoretical model that describes the growth dynamics of electrically charged water droplets under external electric fields, incorporating diffusion, electrostatic, and dielectrophoretic forces to enhance understanding and practical applications in air dehumidification and environmental control. A theoretical model was established to analyze the growth dynamics of the charged water droplets. The approach extended the thermodynamic framework of the Modified Kelvin-Thomson equation by integrating electrostatic and dielectrophoretic effects, enabling a comprehensive evaluation of vapor concentration near the surface of charged droplets. A sensitivity analysis was performed to assess the roles of droplet size, electric field intensity, surface charge, and vapor concentration on condensation rates. The study progressed beyond the classical diffusion-limited growth of neutral droplets, addressing the behavior of charged droplets in electrohydrodynamic environments. The model highlighted the significance of dielectrophoretic drift flux for dipolar vapor molecules, especially in micron-sized droplets ranging from 10 to 100 µm. Findings demonstrated that, for smaller droplets subjected to elevated electrical charge, average growth rates varied from 0.3 to 1.6 µm/s if the air relative humidity increased from 50 to 100 %. Analytical results are corroborated by numerical simulations, which exhibited strong concordance, thereby validating the proposed theoretical approach. This research introduced an innovative and scalable analytical methodology for electric field-enhanced droplet growth, offering valuable insights into the advancement of energy-efficient air dehumidification, water desalination, and atmospheric water harvesting technologies.

42 ENGINEERING↗
DOE OSTI2021

Integrating computation and experiment to investigate photoelectrodes for solar water splitting at the microscopic scale.

CONSPECTUS: Photoelectrochemical water-splitting is a promising and sustainable way to store the energy of the sun in chemical bonds and use it to produce hydrogen gas, a clean fuel. The key components in photoelectrochemical cells (PECs) are photoelectrodes, including a photocathode that reduces water to hydrogen gas and a photoanode that oxidizes water to oxygen gas. Materials used in photoelectrodes for PECs must effectively absorb sunlight, yield photogenerated carriers, and exhibit electronic properties that enable the efficient shuttling of carriers to the surface to participate in relevant water-splitting reactions. Discovering and understanding the key characteristics of optimal photoelectrode materials is paramount to the realization of PEC technologies. Oxide-based photoelectrodes can satisfy many of these materials requirements, including stability in aqueous environments, band edges with reasonable alignment with the redox potentials for water splitting, and ease of synthesis. However, oxide photoelectrodes generally suffer from poor charge transport properties and considerable bulk electron-hole separation, and they have relatively large band gaps. Numerous strategies have been proposed to improve these aspects and understand how these improvements are reflected in the photoelectrochemical performance. Unfortunately, the structural and compositional complexity of multinary oxides accompanied by the inherent complexity of photoelectrochemical processes makes it challenging to understand the individual effects of composition, structure, and defects in the bulk and on the surface on a material's photoelectrochemical properties. The integration of experiment and theory has great potential to increase our atomic-level understanding of structure-composition-property relationships in oxide photoelectrodes. In this Account, we describe how integrating experiment and theory is beneficial for achieving scientific insights at the microscopic scale. We highlight studies focused on understanding the role of (i) bulk composition via solid-state solutions, intercalation, and comparison with isoelectronic compounds, (ii) dopants for both the anion and cation and their interactions with oxygen vacancies, and (iii) surface/interface structure in the photocurrent generation and photoelectrochemical performance in oxide photoelectrodes. In each instance, we outline strategies and considerations for integrating experiment and theory and describe how this integration led to valuable insights and new directions in uncovering structure-composition-property relationships. Our aim is to demonstrate the unique value of combining experiment and theory in studying photoelectrodes and to encourage the continued effort to bring experiment and theory in closer step with each other.

Wang, Wennie↗
DOE OSTI2020

The many-body expansion for aqueous systems revisited: 1. Water-water interactions

We revisit the Many-Body Expansion (MBE) for water-water interactions by examining the effects of the basis set, including those resulting from the Basis Set Superposition Error (BSSE) correction, on the various terms for selected sizes of water clusters up to n = 21. The analysis is performed at the second order Møller-Plesset (MP2) perturbation theory with the family of augmented correlation consistent basis sets up to five zeta quality for the (H2O)n, n = 7, 10, 13, 16 and 21 clusters, for which we report either the complete MBE (n = 7, 10) or the one through the 6-body (n = 13) and the 5-body terms (n = 16, 21). Our results suggest that any sizeable contributions to the total cluster binding energy arising from the 5-body and larger terms are solely an artifact of the size of the basis set. Indeed, all terms above the 4-body converge monotonically to practically zero at the Complete Basis Set (CBS) limit. The magnitudes of the 5-body and above terms are accurately reproduced even with the smaller basis set of the series (aug-cc-pVDZ) once the BSSE correction is taken into account. The same level of theory (MP2/aug-cc-pVDZ, BSSEcorrected) also accurately reproduces the MP2/CBS values of the 3- and 4-body terms. The contribution of electron correlation to the 3- and 4-body terms is quite small, so that neglecting the correlation contribution in all terms above the 3-body results in an error of ??(0.1%). The BSSE correction to the largest 2-body term in the MBE was accurately estimated from the function ?? [1 + erf(-?? ??)], which is proportional to the common (overlapping) area between two Gaussian distributions whose centers are separated by R, with the constants ??, ?? fitted to the calculated BSSE corrections for the individual 2-body terms of the clusters with each basis set. Our results unquestionably demonstrate that the MBE for water-water interactions converges to the 4-body term, since any finite terms above the 4-body are artifacts of the size of the basis set and can be safely truncated at the 4-body term when either a very large basis set is used or BSSE corrections are taken into account even with the aug-cc-pVDZ basis set. We expect these findings to have important consequences in the pursuit of accurate many-body molecular dynamics simulations for aqueous systems.

Heindel, Joseph↗
DOE OSTI2022

Water‐Induced Diamond Formation at Earth's Core‐Mantle Boundary

Abstract The carbon and water cycles in the Earth's interior are linked to key planetary processes, such as mantle melting, degassing, chemical differentiation, and advection. However, the role of water in the carbon exchange between the mantle and core is not well known. Here, we show experimental results of a reaction between Fe 3 C and H 2 O at pressures and temperatures of the deep mantle and core‐mantle boundary (CMB). The reaction produces diamond, FeO, and FeH x , suggesting that water can liberate carbon from the core in the form of diamond (“core carbon extraction”) while the core gains hydrogen, if subducted water reaches to the CMB. Therefore, Earth's deep water and carbon cycles can be linked. The extracted core carbon can explain a significant amount of the present‐day mantle carbon. Also, if diamond can be collected by mantle flow in the region, it can result in unusually high seismic‐velocity structures.

Ko, Byeongkwan↗
DOE OSTI2021

Water Cycle-Driven Infectious Diseases as Multiscale, Reliable, Continuously Updating Water Cycle Sensors

We propose a novel synthesis of observational and simulated data (climatological and biological) to enhance understanding of the real-world interplay between climate (here, the water cycle) and the epidemiology of water cycle-driven infectious disease. Aligning with Focal Area 2, predictive modeling using AI techniques, we will develop systems of hierarchical models to discover latent features of the water cycle. Our approach will leverage state-of-the-art in Artificial Intelligence (AI) to measure the degree to which climate change-driven shifts in water cycle can be predicted by supplementing sparse and irregular climate data with water cycle-driven infectious disease resources.

54 ENVIRONMENTAL SCIENCES↗