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At least 811 records · Page 45

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DOE OSTI2018

Charging and Transport Dynamics of a Flow-Through Electrode Capacitive Deionization System

We present a study of the interplay among electric charging rate, capacitance, salt removal, and mass transport in “flow-through electrode” capacitive deionization (CDI) systems. We develop two models describing coupled transport and electro-adsorption/desorption which capture salt removal dynamics. The first model is a simplified, unsteady zero-dimensional volume-averaged model which identifies dimensionless parameters and figures of merits associated with cell performance. The second model is a higher fidelity area-averaged model which captures both spatial and temporal responses of charging. We further conducted an experimental study of these dynamics and considered two salt transport regimes: (1) advection-limited regime and (2) dispersion-limited regime. We use these data to validate models. The study shows that, in the advection-limited regime, differential charge efficiency determines the salt adsorption at the early stage of the deionization process. Subsequently, charging transitions to a quasi-steady state where salt removal rate is proportional to applied current scaled by the inlet flow rate. In the dispersion-dominated regime, differential charge efficiency, cell volume, and diffusion rates govern adsorption dynamics and flow rate has little effect. In both regimes, the interplay among mass transport rate, differential charge efficiency, cell capacitance, and (electric) charging current governs salt removal in flow-through electrode CDI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

GRIZZLY MODEL OF FULLY COUPLED HEAT TRANSFER, MOISTURE DIFFUSION, ALKALI-SILICA REACTION AND FRACTURING PROCESSES IN CONCRETE

Idaho National Laboratory (INL) has been developing a fully coupled thermo-hydro-mechanical-chemical (THMC) concrete model, referred as Grizzly, with the ultimate goal of reliably simulating and predicting the long-term performance of concrete structures subjected to various aging and degradation mechanisms. In this paper, we present a fully coupled concrete model implemented in our Grizzly code for simulating coupled moisture/heat transfer, stress-dependent ASR swelling and elastic/inelastic mechanics. Example simulation results and preliminary model validation results against experimental data reported in the literature will be provided also in this paper. The close matches between the simulation results and experiments clearly reveal the potential of the fully coupled solution strategy for solving tightly coupled THMC concrete models. We also present simulation results of using a rate-dependent damaging mechanics model for simulating the ASR swelling induced degradation of concrete structures and its feedback to moisture and heat transport processes.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2018

Evaluation of Engineered Barrier Systems in the Disposition of Spent Nuclear Fuel

This document is a summary of the R&D activities associated with the Engineered Barrier Systems Work Package. Multiple facets of Engineered Barrier Systems (EBS) research were examined in the course of FY18 activities. This report is focused on delivering an update on the status and progress of modelling tools and experimental methods, both of which are essential to understanding and predicting long-term repository performance as part of the safety case. Specifically, the work described herein aims to improve understanding of EBS component evolution and interactions. Utlimately, the EBS Work Package is working towards producing process models for distinct processes that can either be incorporated into performance assessment (PA), or provide critical information for implementing better constraints on barrier performance The main objective of this work is that the models being developed and refined will either be implemented directly into the Generic Disposal System Analysis platform (GDSA), or can otherwise be indirectly linked to the performance assessment by providing improved bounding conditions. In either the case, the expectation is that validated modelling tools will be developed that provide critical input to the safety case. This report covers a range of topics — modelling topics include: thermal-hydrologic-mechanical-chemical coupling (THMC) in buffer materials, comparisons of modelling approaches to optimize computational efficiency, thermal analysis for EBS/repository design, benchmarking of thermal analysis tools, and a preliminary study of buffer re-saturation processes. Experimental work reported, includes: chemical evolution and sorption behavior of clay-based buffer materials and high-pressure, high temperature studies of EBS material interactions. The work leverages international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal. This includes participation in the HotBENT Field Test, aimed at understanding near-field effects on EBS materials at temperatures above 100 °C, and the analysis of data and characterization of samples from the FEBEX Field Test. Both the FEBEX and HotBENT Field Tests utilize/utilized the Grimsel Test Site in Switzerland, which is situated in a granite host rock. These tests offer the opportunity to understand near field evolution of bentonite buffer at in situ conditions for either a relatively long timescale (18 years for FEBEX) or temperature above 100 °C (HotBENT). Overall, this report provides in depth descriptions of tools and capabilities to investigate nearfield performance of EBS materials (esp. bentonite buffer), as well as tools for drift-scale thermal and thermal-hydrologic analysis critical to EBS and repository design. For a more detailed description of work contained herein, please see Section 10 ("Conclusions") of this document.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Evaluation of Engineered Barrier Systems (Mid-year Status Report)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Conversion and Validation of Distribution System Model from a QSTS-Based Tool to a Real-Time Dynamic Phasor Simulator

A software process is developed to convert distribution network models from a quasi-static time-series tool (OpenDSS) to a real-time dynamic phasor simulator (ePHASORSIM). The description of this process in this paper would be helpful for researchers who intend to perform similar conversions. The converter could be utilized directly by users of real-time simulators who intend to perform software-in-the-loop or hardware-in-the-loop tests on large distribution test feeders for a range of use cases, including testing functions of advanced distribution management systems against a simulated distribution system. In the future, the developers intend to release the conversion tool as open source to enable use by others.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Machine Learning Framework for Characterizing Processing–Structure Relationship in Block Copolymer Thin Films

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray scattering (GISAXS) data and atomic force microscopy (AFM) images to characterize BCP thin film morphology. A convolutional neural network was trained to classify AFM images by surface features, achieving 97% testing accuracy. Classified images were then analyzed to extract 2D grain size measurements from the samples in a high-throughput manner. ML models were trained to predict domain orientation based on processing parameters such as solvent ratio, additive type, and additive ratio. GISAXS-based properties were predicted with strong performances (R 2 > 0.75), while AFM-based property predictions were less accurate (R 2 < 0.60), likely due to the localized nature of AFM measurements compared to the bulk information captured by GISAXS. Beyond model performance, interpretability was addressed using SHapley Additive exPlanations (SHAP). SHAP analysis revealed that the additive ratio had the largest impact on morphological predictions, where additive provides the BCP chains with increased volume to rearrange into thermodynamically favorable morphologies. This interpretability helps validate model predictions and offers insight into parameter importance. Altogether, the presented framework combining high-throughput characterization and interpretable ML offers an approach to exploring and optimizing BCP thin film morphology across a broad processing landscape.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Benchtop Autonomous Electrochemical Characterization System for Combinatorial Thin-Film Solid Oxide Electrodes

The design of materials for electrochemical energy conversion is complicated by a vast search space of candidate materials and multifaceted property requirements: multicarrier conductivity, stability, and catalytic activity are all necessary but rarely intersect. Although self-driving laboratories are rapidly rising to address such material optimization problems, the required infrastructure for integrated, large-scale robotic facilities can be cost-prohibitive. Here we develop and evaluate a closed-loop measurement system for efficient screening of proton-conducting oxide electrodes for ceramic fuel cells and electrolyzers, building on top of an existing benchtop instrument and integrating techniques for rapid impedance measurement and automated analysis. This system exemplifies a “minimum viable” self-driving implementation that can deliver substantial benefits with relatively simple infrastructure. Combinatorial thin-film microelectrode libraries are characterized with a recently developed joint time-domain and frequency-domain impedance measurement technique, which provides an order-of-magnitude acceleration relative to conventional impedance spectroscopy. The distribution of relaxation times is extracted from impedance data and analyzed without human intervention. These results feed an active learning and Bayesian optimization process that learns to predict electrochemical impedance as a function of material composition, measurement temperature, oxygen partial pressure, and electrical bias, which further reduces the screening time by tenfold with optimized experimental sequences. We apply this system to Ba⁡(Co,Fe,Zr,Y)⁢O 3−𝛿 combinatorial libraries and evaluate its effectiveness for learning material property trends and optimizing expensive-to-evaluate properties such as activation energy. This offers insights into key methodological aspects of practical autonomous experimentation, including surrogate model validation, cost-aware acquisition functions, and high-throughput data interpretation. Our results demonstrate the efficacy of the system for rapidly gathering information, but also highlight real-world experimental challenges of thin-film degradation and numerical instability in surrogate models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Rapid estimation of photosynthetic leaf traits of tropical plants in diverse environmental conditions using reflectance spectroscopy

Tropical forests are one of the main carbon sinks on Earth, but the magnitude of CO 2 absorbed by tropical vegetation remains uncertain. Terrestrial biosphere models (TBMs) are commonly used to estimate the CO 2 absorbed by forests, but their performance is highly sensitive to the parameterization of processes that control leaf-level CO 2 exchange. Direct measurements of leaf respiratory and photosynthetic traits that determine vegetation CO 2 fluxes are critical, but traditional approaches are time-consuming. Reflectance spectroscopy can be a viable alternative for the estimation of these traits and, because data collection is markedly quicker than traditional gas exchange, the approach can enable the rapid assembly of large datasets. However, the application of spectroscopy to estimate photosynthetic traits across a wide range of tropical species, leaf ages and light environments has not been extensively studied. Here, we used leaf reflectance spectroscopy together with partial least-squares regression (PLSR) modeling to estimate leaf respiration ( R dark25 ), the maximum rate of carboxylation by the enzyme Rubisco ( V cmax25 ), the maximum rate of electron transport ( J max25 ), and the triose phosphate utilization rate ( T p25 ), all normalized to 25°C. We collected data from three tropical forest sites and included leaves from fifty-three species sampled at different leaf phenological stages and different leaf light environments. Our resulting spectra-trait models validated on randomly sampled data showed good predictive performance for V cmax25 , J max25 , T p25 and R dark25 (RMSE of 13, 20, 1.5 and 0.3 μmol m -2 s -1 , and R 2 of 0.74, 0.73, 0.64 and 0.58, respectively). The models showed similar performance when applied to leaves of species not included in the training dataset, illustrating that the approach is robust for capturing the main axes of trait variation in tropical species. We discuss the utility of the spectra-trait and traditional gas exchange approaches for enhancing tropical plant trait studies and improving the parameterization of TBMs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

SU-E-J-194: Dynamic Tumor Tracking End-To-End Testing Using a 4D Thorax Phantom and EBT3 Films

Purpose: To quantify the Vero linac dosimetric accuracy of the tumor dynamic tracking treatment using EBT3 film embedded in a 4D thorax phantom. Methods: A dynamic thorax phantom with tissue equivalent materials and a film insert were used in this study. The thorax phantom was scanned in 4DCT mode with a viscoil embedded in its film insert composed of lung equivalent material. Dynamic tracking planning was performed using the 50% phase CT set with 5 conformal beams at gantry angles of 330, 15, 60, 105 and 150 degrees. Each field is a 3cm by 3cm square centered at viscoil since there was no solid mass target. Total 3 different 1–2cos4 motion profiles were used with varied motion magnitude and cycle frequency. Before treatment plan irradiation, a 4D motion model of the target was established using a series of acquired fluoroscopic images and infrared markers motion positions. During irradiation, fluoroscopic image monitoring viscoil motion was performed to verify model validity. The irradiated films were scanned and the dose maps were compared to the planned Monte Carlo dose distributions. Gamma analyses using 3%–3mm, 2%–3mm, 3%–2mm, 2%–2mm criteria were performed and presented. Results: For each motion pattern, a 4D motion model was built successfully and the target tracking performance was verified with fluoroscopic monitoring of the viscoil motion and its model predicted locations. The film gamma analysis showed the average pass rates among the 3 motion profiles are 98.14%, 96.2%, 91.3% and 85.61% for 3%–3mm, 2%–3mm, 3%–2mm, 2%–2mm criteria. Conclusion: Target dynamic tracking was performed using patient-like breathing patterns in a 4D thorax phantom with EBT3 film insert and a viscoil. There was excellent agreement between acquired and planned dose distributions for all three target motion patterns. This study performed end-to-end testing and verified the treatment accuracy of tumor dynamic tracking.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Evolution of Precipitation Particle Size Distributions within MC3E Systems and its Impact on Aerosol-Cloud-Precipitation Interactions: Final Report

This is a multi-institutional, collaborative project using observations and modeling to study the evolution (e.g. formation and growth) of hydrometeors in continental convective clouds. Our contribution was in data analysis for the generation of high-value cloud and precipitation products and derive cloud statistics for model validation. There are two areas in data analysis that we contributed: i) the development of novel, state-of-the-art dual-wavelength radar algorithms for the retrieval of cloud microphysical properties and ii) the evaluation of large domain, high-resolution models using comprehensive multi-sensor observations. Our research group developed statistical summaries from numerous sensors and developed retrievals of vertical air motion in deep convection.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

SAM Process Heat Model Development and Validation: Liquid-HTF Trough and Direct Steam Generation Linear Focus Systems

Two new solar industrial process heat (SIPH) models have been added to the System Advisor Model (SAM) energy simulation tool. The two process heat models were: i) liquid-heat transfer fluid (HTF) parabolic troughs; and ii) direct steam generation (DSG) linear-focus collectors. The DSG model can simulate either DSG parabolic troughs (PT) or DSG Linear Fresnel (LF) fields, based on the optical characteristics supplied. These models help to meet the need for independent, validated tools that reliably simulate the effects of adding a solar field to provide heat for potential IPH applications. During the pre-validation of the liquid-HTF model, operational data was provided and preprocessed by SPF and evaluated at ZAE Bayern. The beta liquid-HTF model provided excellent agreement between the simulations and the operational data for the solar thermal yield generation on a yearly and monthly basis (4.4% difference). The final liquid-HTF process heat model has been further optimized with test users such as ZAE Bayern and SPF. Key improvements in the SIPH models to better model SIPH fields include the use of smaller piping systems and heat capacities, a single collector field, and a higher time-step resolution than for electricity generation (down to 10 minutes). Both the final liquid-HTF and DSG models were successfully validated against operational data for respective solar fields, and showed less than 5% deviation to actual results. A brief application where the liquid-HTF process heat model is used for a brewery in California and the value of reliably simulating a potential SIPH solar field are highlighted.

14 SOLAR ENERGY↗

DOE OSTI2021

Radius and equation of state constraints from massive neutron stars and GW190814

Motivated by the unknown nature of the 2.50–2.67M⊙ compact object in the binary merger event GW190814, we study the maximum neutron star mass based on constraints from low-energy nuclear physics, neutron star tidal deformabilities from GW170817, and simultaneous mass-radius measurements of PSR J0030+045 from NICER. Our prior distribution is based on a combination of nuclear modeling valid in the vicinity of normal nuclear densities together with the assumption of a maximally stiff equation of state at high densities, a choice that enables us to probe the connection between observed heavy neutron stars and the transition density at which conventional nuclear physics models must break down. Here we demonstrate that a modification of the highly uncertain suprasaturation density equation of state beyond 2.64 times normal nuclear density is required in order for chiral effective field theory models to be consistent with current neutron star observations and the existence of 2.6M⊙ neutron stars. We also show that the existence of very massive neutron stars strongly impacts the radii of ≈ 2.0M⊙ neutron stars (but not necessarily the radii of 1.4 M⊙ neutron stars), which further motivates future NICER radius measurements of PSR J1614 – 2230 and PSR J0740+6620.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Gasification Studies: Task 4 Topical Report, Utah Clean Coal Program

A key objective of the Task 4 activities has been to develop simulation tools to support development, troubleshooting and optimization of pressurized entrained-flow coal gasifiers. The overall gasifier models (Subtask 4.1) combine submodels for fluid flow (Subtask 4.2) and heat transfer (Subtask 4.3) with fundamental understanding of the chemical processes (Subtask 4.4) processes that take place as coal particles are converted to synthesis gas and slag. However, it is important to be able to compare predictions from the models against data obtained from actual operating coal gasifiers, and Subtask 4.6 aims to provide an accessible, non-proprietary system, which can be operated over a wide range of conditions to provide well-characterized data for model validation. Highlights of this work include: (1) Verification and validation activities performed with the Arches coal gasification simulation tool on experimental data from the CANMET gasifier (Subtask 4.1). (2) The simulation of multiphase reacting flows with coal particles including detailed gas-phase chemistry calculations using an extension of the one-dimensional turbulence model’s capability (Subtask 4.2). (3) The demonstration and implementation of the Reverse Monte Carlo ray tracing (RMCRT) radiation algorithm in the ARCHES code (Subtask 4.3). (4) Determination of steam and CO 2 gasification kinetics of bituminous coal chars at high temperature and elevated pressure under entrained-flow conditions (Subtask 4.4). In addition, attempts were made to gain insight into the chemical structure differences between young and mature coal soot, but both NMR and TEM characterization efforts were hampered by the highly reacted nature of the soot. (5) The development, operation, and demonstration of in-situ gas phase measurements from the University of Utah’s pilot-scale entrained-flow coal gasifier (EFG) (Subtask 4.6). This subtask aimed at acquiring predictable, consistent performance and characterizing the environment within the gasifier.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Prediction of Aluminum to Steel RSW Joint Failure (CRADA 405)

General Motors, LLC has developed a resistance spot welding process to join aluminum sheet to steel for body-in-white manufacturing. Efforts to develop the process for any one joint configuration (combination of alloy and thicknesses) is intensive. To aid in process understanding and eventual reduction in process development efforts, an initiative was created to develop an finite element model of the various destructive test configurations (lap shear, cross-tension, and coach peel) to help predict the failure mode and load displacement curves under tensile testing. This report describes the finite element modeling approach, the means by which local material properties were determined, as well as model validation and refinement efforts.

36 MATERIALS SCIENCE↗

DOE OSTI2018

CSP-Plant Modeling Guidelines and Compliance of the System Advisor Model (SAM): Preprint

Accurately modeling risks, costs, and electricity output is essential to the financing and advancement of concentrating solar power projects. To address this need, a group of CSP experts created a guideline document, titled SolarPACES Guideline for Bankable STE Yield Assessment (1). To make this information more accessible and allow stakeholders to test specific models against the recommendations, the guidelines have been condensed into a spreadsheet-based checklist. The checklist was applied to NREL's System Advisory Model (SAM) CSP modeling software, providing useful feedback to both the checklist group and the SAM development team. This study showed a strong agreement between SAM and the guidelines, demonstrated the use of the guidelines in model validation, and resulted in several recommended improvements to SAM.

14 SOLAR ENERGY↗

DOE OSTI2015

Beyond crystal balls: crosscutting solutions in global health to prepare for an unpredictable future

Efforts in global heath need to deal not only with current challenges, but also to anticipate new scenarios, which sometimes unfold at lightning speed. Predictive modeling is frequently used to assist planning, but outcomes depend heavily on a subset of critical assumptions, which are mostly hampered by our limited knowledge about the many factors, mechanisms and relationships that determine the dynamics of disease systems, by a lack of data to parameterize and validate models, and by uncertainties about future scenarios. We propose a shift from a focus on the prediction of individual disease patterns to the identification and mitigation of broader fragilities in public health systems. Modeling capabilities should be used to perform “stress tests” on how interrelated fragilities respond when faced with a range of possible or plausible threats of different nature and intensity. This system should be able to reveal crosscutting solutions with the potential to address not only one threat, but multiple areas of vulnerability to future health risks. Actionable knowledge not based on a narrow subset of threats and conditions can better guide policy, build societal resilience and ensure effective prevention in an uncertain world.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Design of High-deflection Foils for Marine Hydrokinetic Applications (Final Report)

This project used model-scale tank testing and fluid-structure-interaction (FSI) simulations to investigate the behavior of foils with large deflections and the effect of these deflections on crossflow turbine performance with the goal of determining the maximum allowable deflections consonant with efficiency and a robust, durable structure. A validated modeling and simulation approach was used in the design of an Ocean Renewable Power Company (ORPC) full-scale turbine. The methodology is applicable to the design of other marine hydrokinetic (MHK) devices, and to hydrokinetic turbines which experience significant deflections during operation.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

Turbulent Transport Studies at ASDEX Upgrade Enabled by Correlation Electron Cyclotron Emission and nT-phase Diagnostic. Final report

Work performed on project titled, "Turbulent Transport Studies at ASDEX Upgrade Enabled by Correlation Electron Cyclotron Emission and nT-phase Diagnostic". We conducted an integrated project of experiment and model validation at ASDEX Upgrade (AUG) to expand knowledge of the underlying physics of high-performance, ELM-free regimes suitable for long pulse operation. Both the I-mode and QH-mode high-confinement regimes have potential as operating scenarios in a future reactor. Additional fluctuation measurements provided critical constraints on transport models, and elucidate the transport mechanisms associated with benevolent quasi-coherent modes in the edge and pedestal region of QH-mode and I-mode. This research expanded knowledge of turbulent-transport in tokamaks in support of ITER and other burning plasma experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗