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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of distributed process-based hydrologic model performance using only a priori information to define model inputs

Fully distributed, integrated surface–subsurface hydrological models (ISSHMs) have seen renewed interest due to availability of better software, high performance computing facilities, and high-resolution, spatially extensive data products. ISSHMs are valuable as tools for advancing system understanding as they can resolve multiple processes defined on the plot scale including three-dimensional interaction of surface water and groundwater. Here, we evaluated the performance of an ISSHM, the Advanced Terrestrial Simulator (ATS), on seven diverse catchments across the continental US using widely available data products to define model inputs without calibration. We compare the ATS-simulated streamflow and evapotranspiration with gauge observations and MODIS-derived evapotranspiration, respectively. Using the Kling-Gupta Efficiency (KGE) as metric, ATS with default data products performed reasonably well at 6 of 7 catchments for streamflow. However, in one of those 6 catchments ATS had poor performance on baseflow and ATS’s overall performance was thus judged to be inadequate despite the acceptable KGE. ATS performance for evapotranspiration was good in all 7 catchments using default data products. In the two catchments where ATS streamflow performance using default data products was not acceptable, the performance was significantly improved by using local information on subsurface properties below the soil. We also compare the model-simulated streamflow and evapotranspiration with the Sacramento soil moisture accounting (SAC-SMA) model, a semi-distributed model that was calibrated on a catchment-by-catchment basis. Uncalibrated ATS performance is comparable to the calibrated SAC-SMA model in terms of streamflow while ATS performance is similar to or better (much better in certain catchments) in reproducing MODIS-derived evapotranspiration. Reasonably good performance of ATS without catchment-specific calibration provides new confidence in the ISSHM class of models and community data products as tools for advancing understanding of watershed function in a changing environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Hydrologic connectivity and dynamics of solute transport in a mountain stream: Insights from a long-term tracer test and multiscale transport modeling informed by machine learning

The movement of solutes in a watershed is a complex process with multiple interactions and feedbacks across spatial and temporal scales. Modeling the dynamics of solute transport along diverse hydrologic pathways within watersheds – from hillslopes to stream channels and in and out of the hyporheic zones – is challenging but critically important, as these processes integrate and contribute to the biogeochemical functioning of the river corridor up to the river network scale. Here we use results from a long-term network-scale tracer test at the H.J. Andrews experimental forest in western Cascade Mountains, Oregon, USA to inform a multiscale framework for transport in stream corridors. The framework uses a Lagrangian-based subgrid model to represent the effects of hyporheic exchange flow and advective transport at stream network scales. The spatially and temporally resolved stream discharge needed for the transport model is imputed across the river system by an entity-aware long short-term memory network. Modeled concentrations show good agreements with the observations and exhibit power scaling laws indicative of a very wide range of timescales over which hyporheic exchange flow occurs. Our results demonstrate a data-informed modeling framework that links dynamical processes occurring at small scales to a network context to help understand how changes at reach scale cascade into network-scale effects, providing a useful tool for sustainable river basin management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Advancing process-based flood frequency analysis for assessing flood hazard and population flood exposure

Recent studies have showcased the use of process-based hydrological models with Stochastic Storm Transposition (SST) techniques to conduct Flood Frequency Analysis (FFA). This framework, referred hereby FFA-SST, has proved to be a robust strategy to estimate peak flows of specific annual exceedance probability (e.g., 100-year peak flow) that can reflect natural and anthropogenic disturbances, including changes in land use and meteorological patterns. With the objective of advancing the FFA-SST framework, this study presents for the first time the use of an Integrated Surface-Subsurface Hydrological Model (ISSHM) to conduct FFA-SST by extending the analysis from peak flow responses to flood extent, enabling a unique view and analysis of flood hazard and population flood exposure at the basin scale. As a proof-of-concept, we used the ISSHM, Advanced Terrestrial Simulator (Amanzi-ATS) model, and the SST model, RainyDay, to conduct FFA-SST by simulating the flood response to 5,000 annual synthetic storm events in a 2,227 $km^2$ Southeast Texas watershed. We demonstrate that ATS, without site-specific calibration, provides a robust process-based representation of peak flows, flood extent, streamflow, evapotranspiration, soil moisture content, and water storage changes. Our results and analyses, covering frequency curves up to a 500-year return period for peak flows, basin inundation fractions, and the number of people exposed to flooding, offer a unique perspective to analyze flood impacts across spatial scales. Overall, this study provides critical insights for flood risk management by extending the FFA-SST framework to include both flood hazard and population flood exposure analyses at the basin scale. Such an approach will empower stakeholders and disaster emergency agencies with a more comprehensive understanding of flood impacts across the entire basin domain, facilitating informed decision-making for flood risk assessment and management.

58 GEOSCIENCES↗
DOE OSTI2025

Enhancing 2D hydrodynamic flood models through machine learning and urban drainage integration

Two-dimensional hydrodynamic flood models are commonly employed for simulating flood extent and inundation depth. However, the influence of urban drainage network (UDN) is frequently overlooked in these models, potentially compromising their accuracy. Furthermore, the expensive computational costs and longer processing times make them challenging for large-scale hydrodynamic simulation. To address these challenges, this paper develops a machine learning (ML)-driven emulator for an open-source flood model, the Two-dimensional Runoff Inundation Toolkit for Operational Needs (TRITON). A TRITON-ML Emulator (TR-Emulator) that utilizes Convolutional Long Short-Term Memory is developed to capture the spatiotemporal features of flood events based on the outputs from TRITON. We further enhance the emulator by integrating UDN parameters (TR-UDN), such as the flow capacity of drainage pipes, pipe size, and pipe length, via an ML stacking technique to improve the water surface elevation (WSE) simulation. Hurricane Harvey 2017 in Houston, TX is used as the case study. We compare WSE results from TRITON, TR-Emulator, TR-UDN, and the United States Geological Survey (USGS) observations to evaluate the performance of these models. The results indicate that the TR-Emulator effectively replicates the WSE simulated by TRITON. Additionally, TR-UDN performs well in capturing WSE patterns and peak flows, aligning more closely with USGS observations, except in areas with milder slopes where conveyance discrepancies are observed. We further test the generalizability of our ML-based models using another smaller event. This paper shows that the TR-Emulator is effective for users and engineers to emulate a 2D hydrodynamic model, and the enhanced version of the TR-Emulator, TR-UDN, can be an efficient tool for predicting WSEs during urban flooding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Evaluating post-fire watershed response to varying burn severity and precipitation regimes using fully-distributed and integrated hydrologic models

Wildfires can cause significant changes in vegetation and soil, which may lead to increased surface runoff and soil erosion, thereby affecting water cycling within ecosystems. This study uses the Advanced Terrestrial Simulator (ATS), an integrated and fully distributed hydrologic model at the watershed scale, to examine post-fire hydrologic responses in selected watersheds with varying burn severities in the Pacific Northwest region of the United States. The model integrates surface overland flow, subsurface flow, and canopy biophysical processes. We have developed a new fire module in ATS to account for changes in soil hydraulic properties caused by fire in the topsoil layer. Modeling results indicate that, in the year following a high-severity burn, watershed-averaged evapotranspiration decreases by 25%. Additionally, post-fire peak flows increase by 18-29% in watersheds burned with medium to high severity due to changes in soil properties. Conversely, a low-severity burn results in less than a 1% increase in post-fire peak flow. Furthermore, a high-severity fire causes a 38% reduction in the infiltration rate within the affected watershed during the first post-fire wet season. Hypothetical numerical experiments with varying precipitation regimes after a high-severity fire show that post-fire peak flows can increase by 1-29% due to fire-induced changes in soil hydraulic properties. This study highlights the importance of using fully distributed hydrologic models to quantify disturbance-feedback loops, which are essential for understanding the complexities brought about by spatial heterogeneity in post-fire landscapes.

ATS↗
DOE OSTI2022

Friction extrusion of ODS copper rod made from powder

Meters-long oxide dispersion strengthened copper rods were manufactured directly from powder by a single-step process, called friction extrusion. The average grain size was 880 nm, which was refined 40 times from powder precursor due to extensive shear deformation. Meanwhile, the average size of alumina particles was 60 nm which retains a decent oxide dispersion strengthening. Here, mechanical properties, including hardness, tensile strength, and ductility, were tested and found to have better or similar values than conventional sintered-then-extruded oxide dispersion strengthened copper materials. The presented technique promises a convenient avenue for the fabrication of oxide dispersion strengthened copper from powder.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Helium co-implantation effects on dislocation loop evolution during in situ ion irradiations of a novel additive-manufactured Fe-9Cr steel alloy

This study examines the impact of helium injection rate on dislocation loop evolution during ion irradiation of a novel, additively manufactured (AM) 9Cr reduced-activation ferritic/martensitic (RAFM) steel. Through in situ transmission electron microscopy ion irradiations and post-irradiation characterization, the effects of simultaneous 1 MeV Kr²⁺ and 12 keV He⁺ ion irradiation at 400°C to 5 dpa with varying helium levels were examined. The findings reveal that helium co-injection significantly increases dislocation loop density, primarily through the formation of small defect features exhibiting contrast and projected morphologies consistent with a⟨100⟩ loops (∼1 nm), while suppressing larger a/2⟨111⟩ loops. The findings underscore the complex interplay among continuously increasing helium content, temperature, and alloy composition in the evolution of dislocation loops under irradiation in RAFM steels. The study highlights the need for further investigation into helium-mediated mechanisms, such as proposed interactions between self-interstitial atoms and helium atoms, to enhance the performance of RAFM steels in advanced nuclear reactors.

ANA2↗
DOE OSTI2014

Pulsed sonication for alumina coatings on high-capacity oxides: Performance in lithium-ion cells

High-capacity xLi2MnO3•(1-x)LiMO2 (M=Ni, Mn, Co) oxides show relatively rapid performance degradation when cycled at voltages >4.5V vs. Li/Li+. Previous research has indicated that modifying the oxide surfaces with coatings, such as alumina, reduces cell impedance rise and improves capacity retention. In this article, we demonstrate pulsed-sonication as a rapid and effective approach for coating alumina on Li1.2Ni0.175Mn0.525Co0.1O2 (0.5Li2MnO3•0.5LiNi0.44Mn0.31Co0.25O2) particles. Oxide integrity and morphology is maintained after the sonochemical process and subsequent heat-treatment. Energy dispersive spectroscopy (EDS) X-ray elemental maps show uniform coating of all secondary particles. 27Al Magic Angle Spinning (MAS) NMR data confirm the presence of alumina and mainly indicate octahedral aluminum occupancy in a six-coordinate environment with oxygen. Full cells containing electrodes with the alumina-coated particles demonstrate lower initial impedance rise and better capacity retention during extended cycling to high voltages. However, the coating has a negligible effect on the voltage hysteresis and voltage fade behavior displayed by these oxides. The various data indicate that the pulsed sonochemical technique is a viable approach for coating oxide particles. The methodology described herein can easily be extended beyond alumina to include coatings such as AlF3, MgO, and MgF2.

1H NMR↗
DOE OSTI2020

Polysulfide reduction and Li 2 S phase formation in the presence of lithium metal and solid electrolyte interphase layer

Lithium sulfur battery is an attractive next generation technology that can meet many demands of modern society. Unfortunately, the lithium sulfur battery faces unique issues related to the polysulfide shuttle effect, that is due to reduction products dissolving in the electrolyte and their subsequent reduction on the lithium metal electrode. This adds further problems to the already challenging needs of understanding and engineering a solid electrolyte interphase (SEI) layer with desired properties. One of the most important SEI properties is its passivation of lithium metal which is critically important to the overall battery performance. Passivation is difficult to measure experimentally without the influence of many factors. This study reports an investigation of the reduction of the intermediate Li 2 S 8 over lithium already passivated with Li 2 O, Li 2 CO 3 , LiOH, LiF and Li 2 S along with exploration of Li 2 S 8 reduction over pristine lithium nanoclusters using first principles computational models. Significant formation of Li 2 S phase nucleation is found to stabilize the reduction products of the Li 2 S 8 . Here, the formation of Li 2 S is explored in-depth with lithium nanocluster-based models determining a 2 V potential increase for the reduction of polysulfides due to the formation of Li 2 S. This investigation demonstrates passivation effects of important SEI components including Li 2 S.

25 ENERGY STORAGE↗
DOE OSTI2022

Establishing substitution rules of functional groups for high-capacity organic anode materials in Na-ion batteries

Tailoring molecular structures of organic electrode materials (OEMs) can enhance their performance in Na-ion batteries, however, the substitution rules and the consequent effect on the specific capacity and working potential remain elusive. Herein, by examining three sodium carboxylates with selective N substitution or extended conjugation structure, we exploited the correlation between structure and performance to establish substitution rules for high-capacity OEMs. Our results show that substitution position and types of functional groups are essential to create active centers for uptake/removal of Na+ and thermodynamically stabilize organic structures. Furthermore, rational host design and electrolytes modulation were performed to extend the cycle life to 500 cycles. A full cell based on the optimal 2,2’-bipyridine-4,4’-dicarboxylic acid disodium salt anode and the polyaniline cathode is demonstrated to confirm the feasibility of achieving all-organic batteries. Lastly, this work provides a valuable guideline for the design principle of high-capacity and stable OEMs for sustainable energy storage.

25 ENERGY STORAGE↗
DOE OSTI2015

Pore surface engineering in a zirconium metal–organic framework via thiol-ene reaction

A porous olefin-functionalized Zr(IV)-based metal–organic framework, denoted as UiO-68-allyl, has been constructed. Our results clearly demonstrated that the surface of UiO-68-allyl could be decorated with organic molecule (ethanethiol) via thiol-ene reaction. More importantly, the crystallinity of the framework were maintained during the post-synthetic modification process. However, the microporosity of the framework is retained but the surface area decreased, due to the grafting of ethylthio groups into the pores. From our studies, we can conclude that the strategy of post-synthetic modification of UiO-68-allyl via thiol-ene reaction may be general. Furthermore, we may anchor other desired functional group onto the pore walls in Zr-MOFs via thiol-ene reaction, enabling more potential applications. - graphical abstract: In this manuscript, we reported the post-synthetic modification of an olefin-functionalized Zr(IV)-based metal–organic framework via thiol-ene reaction. - Highlights: • A porous olefin-functionalized Zr(IV)-based metal–organic framework has been constructed. • The surface of olefin-functionalized Zr-MOF could be decorated with organic molecules via thiol-ene reaction. • The crystallinity and permanent porosity of the framework were maintained during the post-synthetic modification process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Systematic evaluation of the population-level effects of alternative treatment strategies on the basic reproduction number

An approach to estimate the influence of the treatment-type controls on the basic reproduction number, R 0 , is proposed and elaborated. The presented approach allows one to estimate the effect of a given treatment strategy or to compare a number of different treatment strategies on the basic reproduction number. All our results are valid for sufficiently small values of the control. However, in many cases it is possible to extend this analysis to larger values of the control as was illustrated by examples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Microstructural Progression of Shear-Induced Mixing in a CuNi Alloy

Shear deformation has been highlighted in multiple research efforts for its ability to impart mechanical properties improvements and unique microstructures. When used to process and densify powdered material, these shear-based consolidation techniques are commonly referred to as friction consolidation (FC). In this paper, we have examined the microstructural evolution from compacted Cu and Ni powders to a consolidated Cu0.5Ni0.5 alloy. We have shown various stages of porosity reduction and preferential deformation being accommodated by the more ductile material early in the process, leading to formation of a tortuous microstructural zone. Porosity reduction was extensive, decreasing from ~65% in the unprocessed powder to ~1% in the fully consolidated alloy. The final consolidated alloy showed roughly a 2X hardness improvement over the unalloyed, compacted material. Unique aspects of this work include demonstration of the ability to use FC processing to produce a submicron and equiaxed grain size in samples within a 0.5 to 2 minute processing time.

Overman, Nicole R.↗