Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “water model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Atmospheric river representation in the Energy Exascale Earth System Model (E3SM) version 1.0

Abstract. The Energy Exascale Earth System Model (E3SM) project is an ongoing, state-of-the-science Earth system modeling, simulation, and prediction project developed by the US Department of Energy (DOE). With an emphasis on supporting the DOE's energy mission, understanding and quantifying how well the model simulates water cycle processes is of particular importance. Here, we evaluate E3SM version 1.0 (v1.0) for its ability to represent atmospheric rivers (ARs), which play significant roles in water vapor transport and precipitation. The characteristics and precipitation associated with global ARs in E3SM at standard resolution (1∘ × 1∘) are compared to the Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA2). Global patterns of AR frequencies in E3SM show high degrees of correlation (≥0.97) with MERRA2 and low mean absolute errors (MAEs; <1 %) annually, seasonally, and across different ensemble members. However, some large-scale condition biases exist, leading to AR biases – most significant of which are the double intertropical convergence zone (ITCZ), a stronger and/or equatorward-shifted subtropical jet during boreal and austral winters, and enhanced Northern Hemisphere westerlies during summer. By comparing atmosphere-only and fully coupled simulations, we attribute the sources of the biases to the atmospheric component or to a coupling response. Using relationships revealed in Dong et al. (2021), we provide evidence showing the stronger North Pacific jet in winter and the enhanced Northern Hemisphere westerlies during summer, associated with E3SM's double ITCZ and related weaker Atlantic meridional overturning circulation (AMOC), respectively, which are significant sources of the AR biases found in the coupled simulations.

58 GEOSCIENCES↗
DOE OSTI2024

Integrating the Design of Desalination Technologies into Produced Water Network Optimization

The oil and gas energy sector uses billions of gallons of water for hydraulic fracturing each year to extract oil and gas. The water injected into the ground for fracturing along with naturally occur-ring formation water from the oil wells surfaces back in the form of produced water. Produced water can contain high concentrations of total dissolved solids and is unfit for reuse outside the oil and gas industry without desalination. In semi-arid shale plays, produced water desalination for beneficial reuse could play a crucial role in alleviating water shortages and addressing extreme drought conditions. In this paper we co-optimize the design and operation of desalination technologies along with operational decisions across produced water networks. A multi-period produced water network model with simplified split-fraction-based desalination nodes is developed. Rigorous steady-state desalination mathematical models based on mechanical vapor recompression are developed and embedded at the desalination sites in the network model. An optimal common design is ensured across all periods using global capacity constraints. The solution approach is demonstrated for multi-period planning problems on networks from the PARETO open-source library. Model formulation and challenges associated with scalability are discussed.

Naik, Sakshi↗
DOE OSTI2024

WaterTAP-REFLO models of Solar Still, Solar Still ZLD, Enhanced Evaporation pond results for baseline analysis

This folder contains results from models that were adapted into WaterTAP-REFLO. The files contain inputs and outputs for solar still, solar still ZLD, and enhanced evaporation pond unit process models for 4 different locations in the USA: Phoenix, Miami, Houston, and Baltimore. The WaterTAP-REFLO implementation may be different and thus may have different results. The data structure and content are described in a ReadMe.txt file. For WaterTAP-REFLO documentation and/or contact the developers please see: https://github.com/watertap-org/watertap-reflo.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Optimum Operation of Microgrid Systems that Employ PV Solar and Battery Systems

On a global scale, over 1.3 billion lack access to electricity (85% in rural areas), and approximately 2.8 billion people rely on traditional biomass for cooking. The World Health Organization estimates that household air pollution from inefficient stoves causes more premature deaths than malaria, tuberculosis, and HIV/AIDS. Increasing demand for energy has led to dramatic increases in emissions. The need for reliable electricity and limiting emissions drives research on Resilient Hybrid Energy Systems (RHESs), which provide cleaner energy by combining wind, solar, and biomass energy with traditional fossil energy, increasing production efficiency and reliability and reducing generating costs and emissions. Microgrids have been shown as an efficient means of implementing RHESs, with some focused mainly on reducing the environmental impact of electric power generation. The technical challenges of designing, implementing, and applying microgrids involve conducting a cradle-to-grave Life Cycle Analysis (LCA) to evaluate these systems’ environmental and economic performance under diverse operating conditions to evaluate resiliency. A sample RHES was developed and used to demonstrate the implementation in rural applications, where the system can provide reliable electricity for heating, cooling, lighting, and pumping clean water. The model and findings can be utilized by other regions around the globe facing similar challenges.

Nagapurkar, Prashant↗
DOE OSTI2025

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Securing Our Water Future: NREL's Research in Desalination of Nontraditional Water Sources

Today's water supply is built on a 20th century model of fresh water sources, centralized treatment, and wastewater discharge. But that model - especially in remote coastal communities or in disaster relief scenarios - is quickly becoming unsustainable. That's why researchers are looking to non-traditional water sources and new desalination technologies to provide our nation's industries and communities with a resilient, cost-effective water supply for the 21st century.

desalination↗
DOE OSTI2023

LANL contributions to isoWater R package

The ratio of heavy-to-light stable isotope abundance in water vapor is a tracer of atmospheric processes including evapotranspiration, condensation, mixing, and transport. Measurements of these isotope ratios at the surface, in the atmospheric column, or from satellites provide insights into atmospheric processes that cannot be gained from measurements of water vapor mixing ratios alone. A number of theoretical models for how water vapor isotope ratios should vary in response to atmospheric processes have been developed, and LANL contributions to the isoWater R package provides a simplified interface for calculating expected vapor isotope ratios based on these models and adding them to plots of water vapor isotope ratios.

Fiorella, Richard↗
DOE OSTI2025

Investigation of the Performance and Explainability Tradeoffs for Machine-Learning Models for Predictive Maintenance of Circulating Water Systems in Nuclear Power Plants

Predictive maintenance (PdM) has shown great potential for achieving substantial cost savings and enhancing the economic competitiveness of nuclear power plants (NPPs) in today's energy market. Among the different modeling approaches that exist, machine learning (ML) tools in particular have a demonstrated ability to handle high dimensional and multivariate data and to extract hidden relationships within data in industrial environments. While ML methods show great potential, their lack of explainability---especially for black-box models---is a major hurdle to their adoption. Moreover, considering the supposed trade-off between explainability and performance challenges, careful consideration must be made as to which of these quality aspects takes precedence in light of multiple modeling options, resource availability, and domain characteristics. The present work evaluates the performance of six ML models, each with a different degree of explainability, in classifying the conditions of circulating water pumps (CWPs) by utilizing sensor data from nuclear power plants. To determine the drivers behind the trade-offs presented by this array of models, this work also tests different combinations of CWP units as the training and testing data, degrees of data imbalance, and objective functions for hyperparameter tuning. It was found that black-box models tend to afford superior performance in cases where there are far more instances of one type of labeled data than of any other type. It is recommended that a guided procedure be followed for designing and delivering an ML system that is sufficiently explainable to all involved stakeholders.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

Despite the apparent simplicity of the hydrogen evolution reaction (HER) and the decades of research into it, controversy remains in the literature regarding the identity of the active site and the competition between the Heyrovsky and Tafel steps. In this work, we use charge-extrapolated ab initio simulations with explicit water in conjunction with mean-field microkinetic modeling to explore the mechanism for HER on both close-packed (111) and stepped (211) transition metals. First, we show that atop H*, beyond a monolayer of hollow H*, is unlikely to play a role in the HER mechanism, given its very positive adsorption energies. The energetics suggests the Volmer–Heyrovsky mechanism to predominate on fcc transition metals under typical operating conditions. Here, we evaluate our theoretical results vs several experimental observations. We show that the Volmer–Heyrovsky mechanism predicts an activity volcano with its peak at a H* binding ΔG H* ≈ 0 eV, consistent with experiment. In contrast, the Volmer–Tafel volcano shows a broad rate plateau between ΔG H* ≈ 0 eV and ΔG H* ≈ – 0.4 eV. We find our theoretical Tafel slopes to be consistent with experimental ones on a range of transition metals. We show that, in line with experimental observations, the introduction of a CO(g) atmosphere shifts the strong binding metals toward the weak binding leg. Our study suggests that the simple thermodynamic approach to HER activity still holds, even when a detailed kinetic picture is considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

MERIT-Plus Dataset: Delineation of endorheic basins in 5 and 15 min upscaled river networks

Endorheic drainage basins, those inland basins not connected directly to ocean, are essential for hydrological modeling of global and regional water balances, land surface water storage, gravity anomalies, sea level rise, etc. Within many hydrological model frameworks, river basins are defined by digital river networks through their flow direction and connectivity datasets. Here we present an improvement to gridded flow direction data and its derivatives produced from upscaled global 5 and 15 arc minute MERIT networks. We explicitly label endorheic and exorheic drainage basins and alter the delineation of endorheic basins by merging small inland watersheds to the adjacent host basins. The resulting datasets have a significantly reduced number of endorheic basins while preserving the total land portion of those basins since most of the merged catchments were inside other larger endorheic areas. We developed and present here the endorheic basin delineation method. This method performs an analysis of the contributing river and basin geometry relative to the location of the flow end point (i.e. potential endorheic lake), proximity of the latter to the drainage basin boundary and the elevation difference between the basin's lowest point and potential spillover location at the basin boundary. The new digital river network was validated using the University of New Hampshire Water Balance Model by comparing the water balance of endorheic inland depressions with modeled accumulation of water in their inland lakes based on the observed historical climate drivers used by WBM.

Earth Systems↗
DOE OSTI2023

MERIT-Plus Dataset: Delineation of endorheic basins in 5 and 15 min upscaled river networks

Endorheic drainage basins, those inland basins not connected directly to ocean, are essential for hydrological modeling of global and regional water balances, land surface water storage, gravity anomalies, sea level rise, etc. Within many hydrological model frameworks, river basins are defined by digital river networks through their flow direction and connectivity datasets. Here we present an improvement to gridded flow direction data and its derivatives produced from upscaled global 5 and 15 arc minute MERIT networks. We explicitly label endorheic and exorheic drainage basins and alter the delineation of endorheic basins by merging small inland watersheds to the adjacent host basins. The resulting datasets have a significantly reduced number of endorheic basins while preserving the total land portion of those basins since most of the merged catchments were inside other larger endorheic areas. We developed and present here the endorheic basin delineation method. This method performs an analysis of the contributing river and basin geometry relative to the location of the flow end point (i.e. potential endorheic lake), proximity of the latter to the drainage basin boundary and the elevation difference between the basin's lowest point and potential spillover location at the basin boundary. The new digital river network was validated using the University of New Hampshire Water Balance Model by comparing the water balance of endorheic inland depressions with modeled accumulation of water in their inland lakes based on the observed historical climate drivers used by WBM.

Earth Systems↗
DOE OSTI2023

MERIT-Plus Dataset: Delineation of endorheic basins in 5 and 15 min upscaled river networks

Endorheic drainage basins, those inland basins not connected directly to ocean, are essential for hydrological modeling of global and regional water balances, land surface water storage, gravity anomalies, sea level rise, etc. Within many hydrological model frameworks, river basins are defined by digital river networks through their flow direction and connectivity datasets. Here we present an improvement to gridded flow direction data and its derivatives produced from upscaled global 5 and 15 arc minute MERIT networks. We explicitly label endorheic and exorheic drainage basins and alter the delineation of endorheic basins by merging small inland watersheds to the adjacent host basins. The resulting datasets have a significantly reduced number of endorheic basins while preserving the total land portion of those basins since most of the merged catchments were inside other larger endorheic areas. We developed and present here the endorheic basin delineation method. This method performs an analysis of the contributing river and basin geometry relative to the location of the flow end point (i.e. potential endorheic lake), proximity of the latter to the drainage basin boundary and the elevation difference between the basin's lowest point and potential spillover location at the basin boundary. The new digital river network was validated using the University of New Hampshire Water Balance Model by comparing the water balance of endorheic inland depressions with modeled accumulation of water in their inland lakes based on the observed historical climate drivers used by WBM.

Earth Systems↗
DOE OSTI2023

MERIT-Plus Dataset: Delineation of endorheic basins in 5 and 15 min upscaled river networks

Endorheic drainage basins, those inland basins not connected directly to ocean, are essential for hydrological modeling of global and regional water balances, land surface water storage, gravity anomalies, sea level rise, etc. Within many hydrological model frameworks, river basins are defined by digital river networks through their flow direction and connectivity datasets. Here we present an improvement to gridded flow direction data and its derivatives produced from upscaled global 5 and 15 arc minute MERIT networks. We explicitly label endorheic and exorheic drainage basins and alter the delineation of endorheic basins by merging small inland watersheds to the adjacent host basins. The resulting datasets have a significantly reduced number of endorheic basins while preserving the total land portion of those basins since most of the merged catchments were inside other larger endorheic areas. We developed and present here the endorheic basin delineation method. This method performs an analysis of the contributing river and basin geometry relative to the location of the flow end point (i.e. potential endorheic lake), proximity of the latter to the drainage basin boundary and the elevation difference between the basin's lowest point and potential spillover location at the basin boundary. The new digital river network was validated using the University of New Hampshire Water Balance Model by comparing the water balance of endorheic inland depressions with modeled accumulation of water in their inland lakes based on the observed historical climate drivers used by WBM.

Earth Systems↗
DOE OSTI2021

Intermediate Sr 2 Co 1.5 Fe 0.5 O 6-δ Tetragonal Structure between Perovskite and Brownmillerite as a Model Catalyst with Layered Oxygen Deficiency for Enhanced Electrochemical Water Oxidation

The generation of hydrogen in an environmentally benign way is highly essential to meet future energy demands. However, in the process of splitting water electrochemically, sluggish kinetics of the oxygen evolution reaction (OER) curtails its applicability, as it drags energy input. Herein, we synthesized SrCo-Fe-O oxides to optimize their OER activity by varying the Co/Fe ratio. Among them, Sr 2 Co 1.5 Fe 0.5 O 6-δ exhibited the best OER catalytic activity in the series, with an overpotential of 318 mV at 10 mA cm -2 and Tafel slope of 44.8 mV dec -1 . High-resolution neutron powder diffraction analysis identified an intermediate structure between the perovskite and brownmillerite, with alternating layers of disorderly orientated oxygen-deficient tetrahedra and fully stoichiometric octahedra. The unique stacking of tetrahedral and octahedral units facilitates desired interactions between the electrode surface and electrolyte. Theoretical calculations revealed that increased covalency of Co 3d and O 2p in Sr 2 Co 1.5 Fe 0.5 O 6-δ oxide is another primary contributor to its augmented water oxidation ability. As a model for developing catalysts with such an intermediate structure, the synergetic effect of oxygen vacancy and hybridization between Co 3d and O 2p assured the Sr 2 Co 1.5 Fe 0.5 O 6-δ oxide as a better catalyst for its enhanced OER activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Optimizing Porous Transport Layer Porosity for Proton Exchange Membrane Water Electrolysis

An empirical model is presented that describes anode-side losses related to porous transport layer (PTL) morphology in proton exchange membrane water electrolysis (PEMWE). The model is based on an advanced voltage breakdown analysis that links various overpotentials to PTL morphology. Custom Ti PTLs, spanning uncommonly low porosities (22 - 31%), were fabricated and analyzed with X-ray CT to obtain pore and particle size distributions. Particle size distributions were consistent across samples with an average particle diameter of 12.0?..mu..m, whereas average pore diameters ranged from 6.0 to 7.0?..mu..m. The PTLs were tested in standard PEMWE cell assemblies with anode catalyst loadings of 0.1 mgIr cm-2 to obtain polarization curves, electrochemical impedance spectra, and augmented Tafel analysis. The PTL-dependent anode side losses were deconvoluted and assigned to excess utilization, concentration, ion transport resistance, and electrical contact resistance overpotentials. The data and model reveal an optimal 20 - 28% PTL porosity region where utilization and contact resistance overpotentials are minimized without triggering concentration and ion transport losses related to water deprivation. The optimal PTL porosity depends on the operating current density and is demonstrated at realistic PEMWE water flow rates to establish PTL design guidance for operation at scale.

08 HYDROGEN↗