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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Financial feasibility of water conservation in agriculture

Global water use for food production needs to be reduced to remain within planetary boundaries, yet the financial feasibility of crucial measures to reduce water use is poorly quantified. Here, we introduce a novel method to compare the costs of water conservation measures with the added value that reallocation of water savings might generate if used for expansion of irrigation. Based on detailed water accounting through the use of a high-resolution hydrology-crop model, we modify the traditional cost curve approach with an improved estimation of demand, increasing marginal cost per water conservation measure combination and add a correction to control for impacts on downstream water availability. We apply the method to three major river basins in the Indo-Gangetic plain (Indus, Ganges and Brahmaputra), a major global food producing region but increasingly water stressed. Our analysis shows that at basin level only about 10% (Brahmaputra) to just over 20% (Indus and Ganges) of potential water savings would be realised; the equilibrium price for water is too low to make the majority of water conservation measures cost effective. The associated expansion of irrigated area is moderate, about 7% in the Indus basin, 5% in the Ganges and negligible in the Brahmaputra, but farmers' gross profit increases more substantially, by 11%. Increasing the volumetric cost of irrigation water influences supply and demand in a similar way and has little influence on water reallocation. Controlling for the impact on return flows is important and more than halves the amount of water available for reallocation.

Geography / Land Utilization↗
NASA NTRS2010

Florida Agriculture - Utilizing TRMM to Analyze Sea Breeze Thunderstorm Patterns During El Nino Southern Oscillations and Their Effects Upon Available Fresh Water for South Florida Agricultural Planning and Management

This project utilizes Tropical Rainfall Measuring Mission (TRMM) and Landsat satellite data to assess the impact of sea breeze precipitation upon areas of agricultural land use in southern Florida. Water is a critical resource to agriculture, and the availability of water for agricultural use in Florida continues to remain a key issue. Recent projections of statewide water use by 2020 estimate that 9.3 billion gallons of water per day will be demanded, and agriculture represents 47% of this demand (Bronson 2003). Farmers have fewer options for water supplies than public users and are often limited to using available supplies from surface and ground water sources which depend in part upon variable weather patterns. Sea breeze thunderstorms are responsible for much of the rainfall delivered to Florida during the wet season (May-October) and have been recognized as an important overall contributor of rainfall in southern Florida (Almeida 2003). TRMM satellite data was used to analyze how sea breeze-induced thunderstorms during El Nino and La Nina affected interannual patterns of precipitation in southern Florida from 1998-2009. TRMM's Precipitation Radar and Microwave Imager provide data to quantify water vapor in the atmosphere, precipitation rates and intensity, and the distribution of precipitation. Rainfall accumulation data derived from TRMM and other microwave sensors were used to analyze the temporal and spatial variations of rainfall during each phase of the El Nino Southern Oscillation (ENSO). Through the use of TRMM and Landsat, slight variations were observed, but it was determined that neither sea breeze nor total rainfall patterns in South Florida were strongly affected by ENSO during the study period. However, more research is needed to characterize the influence of ENSO on summer weather patterns in South Florida. This research will provide the basis for continued observations and study with the Global Precipitation Measurement Mission.

Billiot, Amanda↗
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 OSTI2026

Incorporation of Ion Transport Chains into Multivariate MOF for Improved Water Oxidation

The climate crisis demands clean energy technologies to cut CO 2 emissions from fossil fuels. Hydrogen fuel cells and solar-driven CO 2 reduction are promising, but both rely on efficient water oxidation. Polypyridyl ruthenium complexes are active catalysts for water oxidation; however, they exhibit poor stability and recyclability. Our group improved performance by embedding these complexes into metal−organic frameworks (MOFs). As water oxidation is pH-dependent, proton management further enhances reactivity. To address the issue, we introduced proton transfer pathways into the MOF structure. Specifically, we incorporated −SO 3 H groups onto the biphenyl linkers of UiO-67 loaded with [Ru(tpy)(dcbpy)OH 2 ]PF 6 catalyst (where tpy = 2,2′:6′,2″-terpyridine; dcbpy = 5,5-dicarboxy-2,2′- bipyridine). The sulfonated MOF exhibited a 2.5-fold increase in oxygen evolution compared to the nonsulfonated analogue. After 1 h of electrolysis, the sulfonated MOF exhibited a turnover number of 25 for oxygen evolution reaction compared to 10 for the native MOF, demonstrating the benefits of built-in proton management.

Catalysts↗
DOE OSTI2024

Morphological Modulation of TiO 2 Nanotube via Optimal Anodization Condition for Solar Water Oxidation

With the depletion of fossil fuels and the rising global demand for energy, photoelectrochemical (PEC) water splitting presents a promising solution to avert an energy crisis. Titanium dioxide (TiO 2 ), an n -type semiconductor, has gained popularity as a photoanode due to its remarkable PEC properties. Nevertheless, inherent challenges such as a wide band gap (~3.2 eV), charge recombination, and slow oxygen evolution reaction (OER) rates at the surface limit its practical application by constraining light absorption. To overcome these limitations, we have developed TiO 2 nanotubes (NTs) using a facile anodization method. This study examines the impact of anodization growth parameters on solar water oxidation performance. Specifically, TiO 2 NTs with modified anodization time (referred to as TiO 2 -6) showed a 3.5-fold increase in photocurrent density compared to the as-grown TiO 2 NTs. Furthermore, electrochemical analyses, such as electrochemical impedance spectroscopy (EIS), indicated a significant decrease in charge transfer resistance following the adjustment of on-off anodization time. Additionally, the TiO 2 -6 photoanode demonstrated a higher electrochemically active surface area (ECSA) than other samples. Therefore, optimal nanostructuring parameters are crucial for enhancing the PEC properties of TiO 2 NTs. Overall, our findings offer valuable insights for fabricating high-quality TiO 2 NTs photoanodes, contributing to developing efficient PEC systems for sustainable energy production.

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

Parameterizing Perennial Bioenergy Crops in Version 5 of the Community Land Model Based on Site‐Level Observations in the Central Midwestern United States

Abstract With projected expansion of biofuel production at a global scale, there is a pressing need to develop adequate representation of bioenergy crops in land surface models to help effectively quantify the biogeophysical and biogeochemical effects of its associated land use changes. This study implements two new perennial bioenergy crops, Miscanthus and switchgrass, into the Community Land Model Version 5 based on site‐level observations from the midwestern United States by modifying parameters associated with photosynthesis, phenology, allocation, decomposition, and carbon cost of nitrogen uptake and integrating concomitantly land management practices. Sensitivity analyses indicate that carbon and energy fluxes of the perennial crops are most sensitive to photosynthesis and phenology parameters. Validation of simulated fluxes against site‐level measurements demonstrates that the model is capable of capturing the overall patterns of energy and carbon fluxes, as well as physiological transitions from leaf emergence to senescence. Compared to annual crops, perennial crops feature longer growing season, greater leaf areas, and higher productivity, leading to increased transpiration, lower annual runoff, and larger carbon uptake. The model simulations suggest that with higher CO 2 assimilation rates and lower demands for nutrients and water, high‐yielding perennial crops are promising alternatives of bioenergy feedstocks compared to traditional annual crops not only for mitigating climate change but also for environmental conservation purposes by reducing fertilizer application and therefore alleviating surface‐ and ground‐water contaminations. Although the local‐scale simulations shed light on potential benefits of using perennial grasses as bioenergy feedstocks, quantifying consequences of their plantations at larger scales warrants additional investigation.

Cheng, Yanyan↗
DOE OSTI2025

TRAILS Output Files

Overview This data repository contains ZIP files that store compressed versions of the output of running the WaterPaths utility planning and management tool in the DU Re-Evaluation mode (to download the tool, please see this GitHub repository). The tool was used to simulate the six-utility North Carolina Research Triangle problem. Details on the contents of each ZIP file can be seen below. Data details Temporal range: Weekly data for 2,344 weeks from 2015 to 2060 (45 years). Spatial range: Six water utilities in the North Carolina Research Triangle region (0: Chapel Hil/OWASA, 1: Durham, 2: Cary, 3: Raleigh, 4: Pittsboro, and 5: Chatham) File types: CSV and OUT Different solutions available The solution numbers correspond to the different pathway strategies (henceforth referred to as "solutions") discussed in paper's main and supporting text (abstract and link to the paper here). They are as follows: Sol92: The Durham-focused pathway strategy Sol132: The Raleigh-focused pathway strategy Sol140: The regionally-robust pathway strategy Objectives files These files can be accessed by unzipping solXX_objectives_pathways.zip that contains 1,000 Objectives_RDMXX_solsXX_to_XX.csv files. Each CSV file will consist of a row representing all the objective values for that specific solution, while every six columns represents the reliability, restriction frequency, infrastructure net present value ($ mil), peak financial cost, worst-case cost, and unit cost ($ per MG; in that order) for each of the six utilities. There will be 1,000 such files, denoting the performance of the six utilities across the 1,000 deeply uncertain states of the world (DU SOWs). Pathway files These files can be accessed by unzipping solXX_objectives_pathways.zip that contains 1,000 Pathways_sXX_RDMXX.out file. Each OUT corresponds to the set of infrastructure being triggered in a specific DU SOW, and each file will have the name file will consist of four tab-delimited columns that are described as follows: Realization: The realization in which an infrastructure options being triggered utility: The utility currently triggering infrastructure week: The week in which a specific infrastructure option is being triggered infra.: The infrastructure option being triggered If the OUT file contains only the header line, no infrastructure was triggered for that specific DU SOW. Policies files These files can be obtained by unzipping Policies.zip. Each of the 1,000 CSV files within the unzipped folder will contain weekly water use restriction policies for all 1,000 hydroclimatic realizations within a specific DU SOW. The column structure is as follows: 0rest_m: restriction multiplier for utility 0 (values between 0 and 1) 1rest_m: restriction multiplier for utility 1 (values between 0 and 1) 2rest_m: restriction multiplier for utility 2 (values between 0 and 1) 3rest_m: restriction multiplier for utility 3 (values between 0 and 1) 4rest_m: restriction multiplier for utility 4 (values between 0 and 1) 5rest_m: restriction multiplier for utility 5 (values between 0 and 1) 0transf: transfer volume for utility 0 (in MGD) 1transf: transfer volume for utility 1 (in MGD) 2transf: transfer volume for utility 2 (in MGD) 3transf: transfer volume for utility 3 (in MGD) 4transf: transfer volume for utility 4 (in MGD) 5transf: transfer volume for utility 5 (in MGD) Water Sources files These files can be obtained by unzipping WaterSources_subset.zip. Each of the 100 CSV files within the unzipped folder will contain weekly state variables at each water source for all 1,000 hydroclimatic realizations within a specific DU SOW. The column structure is as follows: Xvolume: available water volume from source X (in MGD) Xs_area: surface area of source X (in ACF) Xdemand: demand drawn from a water source from source X (in MGD) Xup_spill: upstream spillage from source X (in MGD) Xww_inflow: wastewater inflow from source X (in MGD) Xcatch_inflow: upstream catchment inflow to source X (in MGD) Xevap: evaporation multiplier for source X (values between 0 and 1) Xds_spill: downstream spillage from source X (in MGD) X_Y_alloc_cap: the allocated capacity from source X to utility Y (values between 0 and 1) X_Y_alloc_dem: the allocated demand from source X to utility Y (values between 0 and 1) Xtrmt_alloc_Y: the allocated treatment capacity from source X to utility Y (values between 0 and 1) Utilities files These files can be obtained by unzipping Utilities_subset.zip. Each of the 100 CSV files within the unzipped folder will contain weekly state variables at each utility for all 1,000 hydroclimatic realizations within a specific DU SOW. The column structure is as follows: Xst_vol: total available storage volume of utility X (in MG) Xcapacity: total storage capacity of utility X (in MG) Xnet_inf: : net inflow for all storage infrastructure for utility X (in MGD) Xst_rof: short term ROF for utility X (values between 0 and 1) Xst_stor_rof: short-term storage ROF for utility X (values between 0 and 1) Xst_trmt_rof: short-term treatment ROF for utility X (values between 0 and 1) Xlt_rof: long-term ROF for utility X (values between 0 and 1) Xlt_stor_rof: long-term storage ROF for utility X (values between 0 and 1) Xlt_trmt_rof: long-term treatment ROF for utility X (values between 0 and 1) Xrest_demand: restricted demand for utility X (in MGD) Xunrest_demand: unrestricted demand for utility X (in MGD) Xunfulf_demand: unfulfilled demand for utility X (in MGD) Xwastewater: wastewater return for utility X (in MGD) Xtreat_capacity: total treatment capacity for utility X (in MG) Xcont_fund: reserve (contingency) fund balance for utility X Xins_pout: insurance payout for utility X (% annual volumetric revenue) Xins_price: insurance price for utility X (% annual volumetric revenue) Xinfra_npv: infrastructure net present value for utility ($mil) Xst_vol: total available storage volume of utility X (in MG) Xdebt_serv: debt service for utility X (usually once per year if the infrastructure is triggered; % annual volumetric revenue) Xstor_vol: total stored volume (in MGD) Xobs_ann_dem: observed annual demand for utility X (in MGD) Xproj_dem: projected annual demand for utility X (in MGD) Xpv_debt_serv: present value of debt service payments for utility X (% annual volumetric revenue) Xgross_rev: gross revenue for utility X ($mil) Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

Artificial Intelligence↗
DOE OSTI2022

U.S. national water and energy land dataset for integrated multisector dynamics research

Abstract Understanding resource demands and tradeoffs among energy, water, and land socioeconomic sectors requires an explicit consideration of spatial scale. However, incorporation of land dynamics within the energy-water nexus has been limited due inconsistent spatial units of observation from disparate data sources. Herein we describe the development of a National Water and Energy Land Dataset (NWELD) for the conterminous United States. NWELD is a 30-m, 86-layer rasterized dataset depicting the land use of mappable components of the United States energy sector life cycles (and related water used for energy), specifically the extraction, development, production, storage, distribution, and operation of eight renewable and non-renewable technologies. Through geospatial processing and programming, the final products were assembled using four different methodologies, each depending upon the nature and availability of raw data sources. For validation, NWELD provided a relatively accurate portrayal of the spatial extent of energy life cycles yet displayed low measures of association with mainstream land cover and land use datasets, indicating the provision of new land use information for the energy-water nexus.

58 GEOSCIENCES↗
NASA NTRS2010

Utilizing TRMM to Analyze Sea Breeze Thunderstorm Patterns During El Nino Southern Oscillations and Their Effects upon Available Fresh Water for South Florida Agricultural Planning and Management

Water is in high demand for farmers regardless of where you go. Unfortunately, farmers in southern Florida have fewer options for water supplies than public users and are often limited to using available supplies from surface and ground water sources which depend in part upon variable weather patterns. There is an interest by the agricultural community about the effect weather has on usable surface water, however, research into viable weather patterns during La Nina and El Nino has yet to be researched. Using rainfall accumulation data from NASA Tropical Rainfall Measurement Mission (TRMM) satellite, this project s purpose was to assess the influence of El Nino and La Nina Oscillations on sea breeze thunderstorm patterns, as well as general rainfall patterns during the summer season in South Florida. Through this research we were able to illustrate the spatial and temporal variations in rainfall accumulation for each oscillation in relation to major agricultural areas. The study period for this project is from 1998, when TRMM was first launched, to 2009. Since sea breezes in Florida typically occur in the months of May through October, these months were chosen to be the months of the study. During this time, there were five periods of El Nino and two periods of La Nina, with a neutral period separating each oscillation. In order to eliminate rainfall from systems other than sea breeze thunderstorms, only days that were conducive to the development of a sea breeze front were selected.

Cooley, Clayton↗
DOE OSTI2022

Field Measurement of Central CO2 Heat Pump Water Heater for Multifamily Retrofit

Domestic hot water heating of multifamily buildings accounts for a substantial portion of the energy load of existing buildings. This load is made up of both the energy required to produce hot water and the energy needed to maintain the temperature of the heated water within a building’s distribution piping so that heat can be promptly delivered to building occupants as needed. Properly designed heat pump water heater (HPWH) systems have the ability to improve efficiency in both water heating and temperature control operations. Further, CO2 heat pump technology reflects a shift away from traditional refrigerants and toward refrigerants with low global warming potential (GWP). In this paper’s case study, a design consisting of multiple CO2 heat pump water heaters (commonly used in single-family homes) with a novel “swing tank” was proposed to meet the demand for domestic hot water heating and recirculation loop temperature maintenance. The proposed design was applied to the retrofit of a 60-unit, low-rise, multi-family building located in the Pacific Northwest of the United States. The purpose of this paper is to verify the performance of the system including the proposed “swing tank” in a centralized SHW system using CO2 HPWH. It also provides practical information and lessons learned from the retrofit project. Long-term monitoring data showed that the system had a coefficient of performance (COP) of three or greater and provided an average of 20 gallons of hot water per day per apartment. The results of this work indicate that residential-scale CO2 HPWH equipment and a “swing tank” design can efficiently provide domestic hot water heating and temperature maintenance for mid-sized multifamily buildings.

Banks, Adria↗
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: v0.0.7: new reservoir files with corrected locations based on an exhaustive review by Dan Broman for the 9505 project; corresponding long term mean demand and flow files updated based on VIC4 simulations using Daymet forcing. 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↗
DOE OSTI2025

Enhancing heat pump water heater performance with embedded phase change materials thermal energy storage: First hour rating improvement and demand response operation

The increasing global emphasis on energy efficiency and sustainability has put heat pump water heaters (HPWHs) in the spotlight as an energy-efficient alternative to traditional water heating systems. However, their widespread adoption is limited by challenges such as insufficient First Hour Rating (FHR), suboptimal control mechanisms, and limited flexibility for demand response operations. Here, to address these limitations, this study proposes an innovative HPWH system integrated with embedded phase change material (PCM)-based thermal energy storage (TES). The research introduces a novel design and control strategy that leverages optimized PCM integration to enhance thermal storage capacity, improve hot water delivery during peak demand, and increase load-shifting potential. A combination of system modeling, performance simulation, and demand response control strategy evaluation was employed to quantify the benefits of PCM integration. Results demonstrate that the proposed PCM-TES HPWH system significantly enhances FHR, with an optimal 7.0 lb. of PCM increasing FHR by over 26 %—from 62 to 78 gal—for a standard 50-gal HPWH. Additionally, under advanced demand response operation using a preheat strategy, the system reduces the percentage of control temperature out-of-band time from 65 % (conventional HPWH) to just 11.6 %, enabling a more stable and efficient hot water supply. This research contributes a novel PCM-embedded HPWH design and control framework that addresses both performance and grid-interactivity challenges. The findings offer a viable pathway to enhancing the operational efficiency, flexibility, and grid responsiveness of residential water heating systems.

Demand response control↗
NASA NTRS2008

Development of a Prototype Water Pump for Future Space Suit Applications

NASA s next generation of space suit systems will place new demands on the pump used to circulate cooling water through the life support system and the crew s liquid cooling garment. Long duration missions and frequent EVA require increased durability and reliability; limited resupply mass requirements demand compatibility with recycled water, and changing system design concepts demand increased tolerance for dissolved and free gas and the ability to operate over a broader range of flow rates and discharge pressure conditions. This paper describes the development of a positive displacement prototype pump to meet these needs. A gerotor based design has been adapted to meet pump performance, gas tolerance, and durability requirements while providing a small, lightweight pump assembly. This design has been detailed and implemented using materials selected to address anticipated water quality and mission needs as a prototype unit for testing in NASA laboratories. Design requirements, pump technology selection and design, performance testing and test results will be discussed.

Hartman, David↗
NASA NTRS2009

Development of a Prototype Water Pump for Future Space Suit Applications

NASA's next generation of space suit systems will place new demands on the pump used to circulate cooling water through the life support system and the crew's liquid cooling garment. Long duration missions and frequent EVA require increased durability and reliability; limited resupply mass requirements demand compatibility with recycled water, and changing system design concepts demand increased tolerance for dissolved and free gas and the ability to operate over a broader range of flow rates and discharge pressure conditions. This paper describes the development of a positive displacement prototype pump to meet these needs. A gerotor based design has been adapted to meet pump performance, gas tolerance, and durability requirements while providing a small, lightweight pump assembly. This design has been detailed and implemented using materials selected to address anticipated water quality and mission needs as a prototype unit for testing in NASA laboratories. Design requirements, pump technology selection and design, performance testing and test results will be discussed.

Hartman, David↗
DOE OSTI2021

An Environmental and Societal Analysis of the US Electrical Energy Industry Based on the Water–Energy Nexus

To meet rising energy demands, power plant operations will expand, influencing the interactions between the water–energy nexus and society. However, a major challenge is integration of social dimensions within electricity generation. To address this, we generate a baseline dataset using US public data (2014–2019) from the Energy Information Administration and US Bureau of Labor Statistics. We identify the rate of energy consumed, CO 2 , SO 2 and NO x emissions generated, and water used per MWh net electricity as well as employee wellbeing per unit MW capacity during electricity generation. Rates of energy consumption (MMBtu/MWh) decreased 4.9%, but water consumption and withdrawal (m 3 /MWh) both increased 0.93% and 0.31%, respectively. Emissions of CO 2 , SO 2 and NO x decreased 22.64%, 75% and 25% MT/MWh, respectively. Thermoelectric cooling withdrawal and consumption is led by natural gas (50.07%, 38.31%), coal (29.61%, 25.07%), and nuclear energies (13.55%, 18.99%). Electric power generation contributes 0.06 injuries–illnesses/TWh and 0.001 fatalities/TWh, of which fossil fuels contributed 70% and 15%, respectively. Fossil fuels led in average annual employment (0.02 employees/MW) with low cost salaries (USD 0.09/MW) likely due to high collective capacity, which is declining. Estimated rates in this study and framework will aid power industry transition and operational decision makers.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2019

On-Demand Non-Contact Distillation: Low-g Demonstrations of a Leidenfrost Waste-Water Processor

Leidenfrost phenomenon is employed as a potential solution to NASA’s urine water recovery problem by providing a method for on demand non-contact distillation. Leidenfrost investigations have been almost exclusively conducted in terrestrial environments and are in turn largely defined by the ever-presence of gravity. In this work we demonstrate a variety of Leidenfrost effects for enormous liquid droplets in the microgravity environment of a 2.1 second drop tower. Dynamic Leidenfrost droplet impacts on a selection of heated hydrophilic and superhydrophobic surfaces in microgravity are presented. Nearly ideal elastic non- contact impacts and droplet oscillation modes are observed. Impact experiments are extended to a variety of heated substrates including macro pillar arrays, confined passageways, and others. The potential for contamination-free processing is obvious, with the proof of concept to be pursued shortly.

Leidenfrost↗
DOE OSTI2026

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: v0.0.8: Update with new CAP_MIN reservoir parameter, corresponds with mosartwmpy v1.0.0 v0.0.7: new reservoir files with corrected locations based on an exhaustive review by Dan Broman for the 9505 project; corresponding long term mean demand and flow files updated based on VIC4 simulations using Daymet forcing. 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.

Bracken, Cameron [Pacific Northwest National Labor↗
DOE OSTI2024

Can the Rate of a Catalytic Turnover Be Altered by Ligands in the Absence of Direct Binding Interactions?

Second sphere coordination effects ubiquitous in enzymatic catalysis occur through direct interactions, either covalent or non-covalent, with reaction intermediates and transition states. Here, we present herein evidence of indirect second sphere coordination effects in which ligation of water/alkanols far removed from the primary coordination sphere of the active site nevertheless alter energetic landscapes within catalytic redox cycles in the absence of direct physicochemical interactions with surface species mediating catalytic turnovers. Density functional theory, in situ X-ray absorption and infrared spectroscopy, and a wide array of steady-state and transient CO oxidation rate data suggest that the presence of peripheral water renders oxidation half-cycles within two-electron redox cycles over μ m -oxo-bridged trimers in MIL-100(M) more kinetically demanding. Communication between ligated water and the active site appears to occur through the Fe-O-Fe backbone, as inferred from spin density variations on the central μ m -oxygen 'junction'. Evidence is provided for the generality of these second sphere effects in that they influence different types of redox half-cycles or metals, and can be amplified or attenuated through choice of coordinating ligand. Specifically in the case of MIL-100(M) materials, the Cr isostructure can be made to kinetically mimic the Fe variant by disproportionately hindering oxidation half-cycles relative to the reduction half-cycles. Kinetic and spectroscopic inferences presented here significantly expand both the conceptual definition of second sphere effects as well as the palette of synthetic levers available for tuning catalytic redox performance through chemical ligation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗