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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Optimizing End-to-End Big Data Transfers over Terabits Network Infrastructure

While future terabit networks hold the promise of significantly improving big-data motion among geographically distributed data centers, significant challenges must be overcome even on today's 100 gigabit networks to realize end-to-end performance. Multiple bottlenecks exist along the end-to-end path from source to sink, for instance, the data storage infrastructure at both the source and sink and its interplay with the wide-area network are increasingly the bottleneck to achieving high performance. In this study, we identify the issues that lead to congestion on the path of an end-to-end data transfer in the terabit network environment, and we present a new bulk data movement framework for terabit networks, called LADS. LADS exploits the underlying storage layout at each endpoint to maximize throughput without negatively impacting the performance of shared storage resources for other users. LADS also uses the Common Communication Interface (CCI) in lieu of the sockets interface to benefit from hardware-level zero-copy, and operating system bypass capabilities when available. It can further improve data transfer performance under congestion on the end systems using buffering at the source using flash storage. With our evaluations, we show that LADS can avoid congested storage elements within the shared storage resource, improving input/output bandwidth, and data transfer rates across the high speed networks. We also investigate the performance degradation problems of LADS due to I/O contention on the parallel file system (PFS), when multiple LADS tools share the PFS. We design and evaluate a meta-scheduler to coordinate multiple I/O streams while sharing the PFS, to minimize the I/O contention on the PFS. Finally, with our evaluations, we observe that LADS with meta-scheduling can further improve the performance by up to 14 percent relative to LADS without meta-scheduling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Development of Integrated Biomimetic Framework with Intelligent Monitoring, Cognition and Decision Capabilities for Control of Advanced Energy Plants

The objective of the project entitled “Development of Integrated Biomimetic Framework with Intelligent Monitoring, Cognition, and Decision Capabilities for Control of Advanced Energy Plants” is to develop algorithms and methodologies for designing a biomimetic control system for optimal control of advanced energy plants. Traditionally, control systems have been designed based on assumed a priori knowledge of the process system. A number of variables are manipulated to accomplish disturbance rejection and/or servo control performance. While it is possible to adapt the process model based on available data, the control structure and the controllers rarely change. Thus, the knowledge learnt during process operation is lost or remains underutilized. In addition, the business models of today, especially for power plants, are rapidly changing. The power plant operators are being pushed to the edge due to the penetration of renewable energy derived power to the grid, the demand for high efficiency, ever-tightening environmental regulations, and requirements for increased plant availability. Thus, power plant operations need to be agile and should adapt quickly to the dynamic requirements. A number of characteristics distinguish biological systems from the traditional process control systems. Self-organization, distributed intelligence, adaptability, intelligent monitoring, cognition, and decision capabilities are some of the powerful characteristics of the biological world that can be effectively utilized in process control. At the top, the central nervous system (CNS) integrates the information from and coordinates the activities of all parts of the bodies (for bilaterian animals). Inspired by these distinct characteristics, this project seeks to develop methodologies and algorithms to accomplish: (i) self-organization of the control structure for maximizing the plant’s operating profit by mimicking the function of the cortical areas in the human brain, (ii) distributed and adaptive controllers that mimic the rule of pursuit present in ants, (iii) intelligent monitoring of the controllers powered with cognition and decision capabilities that mimic the artificial immune systems, and (iv) seamless coordination and integration in the control system that mimics the CNS.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2026

A Systematic Review on Coordinated Restoration Strategies for Power Distribution Grids

Power distribution grids are increasingly exposed to High-Impact Low-Probability (HILP) events, which cause widespread disruptions with severe societal and economic impacts. The growing complexity of modern grids, driven by the integration of distributed energy resources and smart grid technologies, has introduced new challenges to effective service restoration. While significant research has explored individual restoration strategies, such as network reconfiguration and microgrid formation, limited attention has been given to methods in which they can be effectively coordinated. Furthermore, the absence of systematic review papers addressing this issue hampers the development of cohesive restoration frameworks capable of addressing the operational complexities of modern grids. This paper presents a systematic review synthesizing existing knowledge on power grid restoration, identifying key limitations, and highlighting opportunities for coordinated strategies. By addressing research gaps and emphasizing the integration of diverse approaches, this study provides critical insights for advancing grid resiliency and recovery, offering a foundation for future research and practical applications in the face of HILP events.

Systematic review↗
DOE OSTI2024

Enhanced rare earth element recovery with cross-linked glutaraldehyde-lanthanide binding peptides in foam-based separations

Lanthanide Binding Tag (LBT) peptides that coordinate selectively with lanthanide ions can be used to replace the energy intensive processes used for the separation of rare earth elements (REEs). These surface-active biomolecules, once selectively complexed with the trivalent REE cations, can adsorb to air/aqueous interfaces of bubbles for foam-based REEs recovery. Glutaraldehyde, an organic compound that is a homobifunctional crosslinker for proteins and peptides, can be used to enhance the adsorption and interfacial stabilization of lanthanide-bound peptides films. The stability of the interfacial cross-linked films was tested by measuring their dilational and shear surface rheological properties. Surface activity of the adsorbed species was analyzed using pendant drop tensiometry, while surface density and molecular arrangement were determined using x-ray reflectivity and x-ray fluorescence near total reflection. Glutaraldehyde cross-linked REE-peptide complexes enhance the adsorption of lanthanides to air-water interfaces, resulting in thicker interfacial structures. Subsequently, these thicker layers enhance the dilational and shear interfacial rheological properties. The interfacial film stabilization and REEs extraction promoted by the cross-linker presented in this work provides an approach to integrate glutaraldehyde as a substitute of common foam stabilizers such as polymers, surfactants, and particles to optimize the recovery of REEs when using biomolecules as extractants.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Study of Communication Boundaries of Primal-Dual-Based Distributed Energy Resource Management Systems (DERMS)

As the coordination of distributed energy resources becomes more necessary to provide grid services through a distributed energy resource management system (DERMS), studying the communication requirements for successful real-world, low-cost implementation becomes increasingly important. Specifically, this paper studies the necessary communication time resolutions between the different system components for a primal-dual-based DERMS, a highly developed DERMS framework. We design a metric to evaluate the functionality of a DERMS with respect to providing grid services. Using numerical simulations based on a real-world feeder in Colorado, we show that the upper bound on the time resolutions is on the order of minutes instead of the previously assumed order of seconds.

communication time resolution↗
DOE OSTI2019

Development of a Reference Governor-based Control Scheme for Integrated Energy Systems

The concept of an Integrated Energy System (IES) is meant to combine different energy technologies in synergistic ways to achieve a more secure and economical energy supply. The RAVEN-based HYBRID framework is used to find the optimal installed capacity and the optimal economical dispatch of each component of the IES. In practice what is achievable is limited by not only the inherent physical response characteristics of individual plant units but also by equipment operating limits. The inherent response characteristics are presently accounted for in the RAVEN-based HYBRID framework by dynamic models for plant units. The equipment operating limits, which are not yet addressed in HYBRID, are the subject of this report. These limits are set to achieve a design service life for a plant unit and are based on material degradation in the presence of mechanical fatigue induced by thermal cycling and by structure creep resulting from elevated temperature conditions. In general, the plant unit designer determines and specifies the allowable operating range of key process variables. It is then up to the integrated system design engineer to ensure those conditions are met. This can be accomplished through a combination of limiting the demand rates made on the plant unit and designing a control system that limits variations of key process variables. The typical control system design procedure, however, is not well suited for achieving this for complex dynamic systems such as encountered in integrated energy systems where multiple plant units must be simultaneously coordinated. This report describes how equipment operating limitations in an IES can be formally met through a control system design procedure know as the Reference Governor. The approach augments the existing controllers in a plant unit with an advance controller that modifies the issued setpoints so that selected process variables remain within limits. The design procedure is applied to the reference multi-unit system that has been the focus of Modeling and Simulation task in the Integrated Energy System program. Results describing application to the problem of limiting key process variables during operational transients for two of the plant units, the balance of plant and the gas turbine, are then presented. It is demonstrated that the Reference Governor method is an effective means for ensuring equipment operating constraints can be met in an IES. The software that implements the method has been made accessible to others on the Modeling and Simulation upload site.

42 ENGINEERING↗
DOE OSTI2022

The waterSHED Model: User Guide

The ideal design and operation of small hydropower plants is a complex optimization problem with economic, social, and environmental objectives. The waterSHED (Water Allocation Tool Enabling Rapid Small Hydropower Environmental Design) model is a user-friendly tool that allows hydropower stakeholders to model the trade-offs among these objectives using the Standard Modular Hydropower (SMH) framework. The SMH framework employs modular technologies that can be represented as blackbox objects and combined within a river to create a hydropower facility. For a given site, the waterSHED model aims to determine which modules should be placed in a facility and how those modules should be operated. This user guide describes how to use the graphical user interface and related functionalities. This document also summarizes the background research and mathematical formulations that are explained indepth in the accompanying doctoral dissertation. This model is an early step toward a new hydropower design process that employs standardization and modularity to reduce costs, development timelines, and challenges regarding social and environmental mitigation measures for low-head, small hydropower development. The waterSHED model is a Python application that will require the ability to download a GitHub repository, import the necessary packages, and run a set of Python script files using an integrated development environment. The script produces a graphical user interface to coordinate inputs, simulate operation, and visualize results, so no coding experience is needed once the script is running. Additionally, the waterSHED Workbook is a Microsoft Excel file that works with the Python script to facilitate data entry

13 HYDRO ENERGY↗
DOE OSTI2016

Synthesis, energy transfer and luminescence properties of Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphor

Graphical abstract: PL spectra of Ca{sub 2}MgWO{sub 6}:Sm{sup 3+} and Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphors with excitation at 407 nm, and the corresponding CIE chromaticity diagram and chromaticity coordinates. - Highlights: • Novel Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphor is synthesized by solid-state reaction method in air. • Emission intensity of Ca{sub 2}MgWO{sub 6}:Sm{sup 3+} phosphor is enhanced ∼2 times after co-doped Bi{sup 3+} ion. • Charge compensation and energy transfer may be explained via luminescence properties. • Luminous mechanism is analyzed by energy level diagrams of WO{sub 6}{sup 6−} group, Sm{sup 3+} and Bi{sup 3+} ions. - Abstract: Novel Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphor is synthesized by solid-state reaction method in air. Host Ca{sub 2}MgWO{sub 6} with excitation 300 nm emits blue light. Ca{sub 2}MgWO{sub 6}:Bi{sup 3+} phosphor with excitation 300 and 338 nm emits yellow light. Ca{sub 2}MgWO{sub 6}:Sm{sup 3+} phosphor with excitation 300 nm exhibits tunable emission from blue to red light by increasing Sm{sup 3+} doping concentration from 0 to 8 mol%, however, only emits red light with excitation 407 nm. Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphor with excitation 300 and 338 nm emits red light. The optimal Sm{sup 3+} doping concentration is ∼5 mol% in Ca{sub 2}MgWO{sub 6}:Sm{sup 3+} phosphor. After Bi{sup 3+} ion is co-doped, luminescence properties of Ca{sub 2}MgWO{sub 6}:Sm{sup 3+} phosphor can be improved obviously because of Bi{sub 2}O{sub 3} as fluxing agent role and energy transfer from Bi{sup 3+} to Sm{sup 3+} ions. The possible luminous mechanism of Ca{sub 2}MgWO{sub 6}:Sm{sup 3+}, Bi{sup 3+} phosphor is analyzed and explained by simplified energy level diagrams of WO{sub 6}{sup 6−} group, Bi{sup 3+} and Sm{sup 3+} ions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

fPINNs: Fractional Physics-Informed Neural Networks

Physics-informed neural networks (PINNs), introduced, are effective in solving integer-order partial differential equations (PDEs) based on scattered and noisy data. PINNs employ standard feedforward neural networks (NNs) with the PDEs explicitly encoded into the NN using automatic differentiation, while the sum of the mean-squared PDE residuals and the mean-squared error in initial-boundary conditions is minimized with respect to the NN parameters. Here we extend PINNs to fractional PINNs (fPINNs) to solve space-time fractional advection-diffusion equations (fractional ADEs), and we study systematically their convergence, hence explaining both fPINNs and PINNs for the first time. Specifically, we demonstrate their accuracy and effectiveness in solving multidimensional forward and inverse problems with forcing terms whose values are only known at randomly scattered spatio-temporal coordinates (black-box (BB) forcing terms). A novel element of the fPINNs is the hybrid approach that we introduce for constructing the residual in the loss function using both automatic differentiation for the integer-order operators and numerical discretization for the fractional operators. This approach bypasses the difficulties stemming from the fact that automatic differentiation is not applicable to fractional operators because the standard chain rule in integer calculus is not valid in fractional calculus. To discretize the fractional operators, we employ the Grünwald--Letnikov (GL) formula in one-dimensional fractional ADEs and the vector GL formula in conjunction with the directional fractional Laplacian in two- and three-dimensional fractional ADEs. We first consider the one-dimensional fractional Poisson equation and compare the convergence of the fPINNs against the finite difference method (FDM). We present the solution convergence using both the mean L 2 error as well as the standard deviation due to sensitivity to NN parameter initializations. Using different GL formulas we observe first-, second-, and third-order convergence rates for small size training sets but the error saturates for larger training sets. We explain these results by analyzing the four sources of numerical errors due to discretization, sampling, NN approximation, and optimization. The total error decays monotonically (below 10 –5 for a third-order GL formula) but it saturates beyond that point due to the optimization error. We also analyze the relative balance between discretization and sampling errors and observe that the sampling size and the number of discretization points (auxiliary points) should be comparable to achieve the highest accuracy. As we increase the depth of the NN up to certain value, the mean error decreases and the standard deviation increases, whereas the width has essentially no effect unless its value is either too small or too large. We next consider time-dependent fractional ADEs and compare white-box (WB) and BB forcing. We observe that for the WB forcing, our results are similar to the aforementioned cases; however, for the BB forcing fPINNs outperform FDM. Subsequently, we consider multidimensional time-, space-, and space-time-fractional ADEs using the directional fractional Laplacian and we observe relative errors of 10 –3 ~ 10 –4 . Lastly, we solve several inverse problems in one, two, and three dimensions to identify the fractional orders, diffusion coefficients, and transport velocities and obtain accurate results given proper initializations even in the presence of significant noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Marine Corps Base Camp Lejeune Water Quality Dataflow Viewer

Critical military training and testing on lands along the nation’s coastal and estuarine shorelines are increasingly placed at risk because of encroachment pressures in surrounding areas, impairments due to other anthropogenic disturbances, and changes in climate and sea level. The U.S. Department of Defense (DoD) intends to enhance and sustain its training and testing assets and also optimize its stewardship of natural resources through the development and application of an ecosystem-based management approach on DoD installations. To accomplish this goal, particularly for installations in estuarine/coastal environments, the Strategic Environmental Research and Development Program (SERDP) launched the Defense Coastal/Estuarine Research Program (DCERP) as a 10-year effort at Marine Corps Base Camp Lejeune (MCBCL) in North Carolina. The results of the second 5 years of the program (DCERP2) are presented in the DCERP2 Final Report.There were four overarching objectives of DCERP2. The first objective was to understand the effects of climate change impacts, including warming temperatures, variability in the hydrological cycle, storm events, and sea level rise on the coastal ecosystems at MCBCL from observations and measurements made over the 10-year program. The second objective was to understand the carbon cycle of the coastal and terrestrial ecosystems at MCBCL through a highly integrated sampling program. The third objective was to develop models, tools, and indicators to evaluate current and projected future ecosystem state changes and translate scientific findings into actionable information for installation managers. The last objective was to recommend adaptive management strategies to sustain ecosystem natural resources within the context of an active military installation.GIS was used to create point layers from the coordinates representing samples taken along the mainstem and shallow portions of the New River Estuary. The point layers were transformed into linear features and datasets were created for each parameter (salinity, chlorophyll, and turbidity). The line representing each sample collection point was symbolized based on the value of each parameter in the Water Quality Explorer for the dawn samples only. The date and time collected for each sample was used to visualize the sample collection at dawn in the map viewer. Each GIS layer was time enabled with a daily time step interval so that changes in concentrations of salinity, chlorophyll, and turbidity could be observed on a daily basis. In the geodatabase, the layers used for the dawn samples end with “_AM”. The ones without AM at the end include all samples (AM and PM); note that the PM samples are not visualized in the Water Quality Explorer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Custom surface reflectance, shade mask, and equivalent water thickness maps for the Colorado Headwaters Ecological Spectroscopy Study (2025)

This dataset contains land surface reflectance estimates and additional derived products generated from NEON Imaging Spectrometer (NIS) data collected in the Upper Gunnison river basin during June and July of 2025. Data was collected over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). These products were derived from radiance and LiDAR data collected by the NEON Airborne Observation Platform (AOP) campaign funded by the Colorado Headwaters Ecological Spectroscopy Study (CHESS) (doi:10.15485/3017965). Products include per-pixel surface reflectance (rfl) and reflectance uncertainty (rfl_unc), observational data (obs), canopy equivalent water thickness (ewt), and shade masks. Atmospheric correction was performed per flightline using the ISOFIT (Imaging Spectrometer Optimal FITting) optimal estimation framework to estimate surface reflectance and the associated per-band reflectance uncertainty. Reflectance retrievals achieved a mean absolute error of 1.5% across diverse validation surfaces (see validation report.pdf). Equivalent water thickness was calculated from surface reflectance using the Beer–Lambert absorption of liquid water. Shade masks were generated based on the geometry between the sun angle, ground surface, and sensor at the time of flight. Data products are provided per-flightline and as mosaics for each domain. Flightline data products are provided as ENVI-formatted binary files (rfl, rfl_unc, ewt) and GeoTIFFs (shade). Reflectance and uncertainty mosaics are provided as tiled NetCDFs, while all other mosaicked products are provided as cloud-optimized GeoTIFFs. These formats are supported by common geospatial software (e.g., QGIS, ArcGIS, ENVI) and programmatic libraries in Python (e.g., rasterio, xarray, spectral, netCDF4) and R (e.g., terra, ncdf4). Processing workflows were designed to be equivalent to those used to generate the 2018 CHESS campaign airborne imaging spectroscopy data products (doi:10.15485/3013527). All outputs were co-registered to a common spatial grid to support time series analyses. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: Data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). Computational research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2023

Study of Communication Boundaries of Primal-Dual Based Distributed Energy Resource Management Systems (DERMS): Preprint

As the coordination of distributed energy resources (DERs) becomes more necessary to provide grid services through a distributed energy resources management system (DERMS), studying the communication requirements for successful real-world low-cost implementation becomes increasingly important. Specifically, this paper studies the needed communication time resolutions between the different system components for a primal-dual based DERMS which is a highly-developed DERMS framework. We design a metric to evaluate the functionality of a DERMS with respect to providing grid services. Using numerical simulations based on a real-world feeder in Colorado, we show that the upper bound on the time resolutions is on the order of minutes instead of the previously assumed order of seconds.

communication time resolution↗
DOE OSTI2024

Optimizing DOE Opportunities to Research Land–Atmosphere Interactions in the U.S. Southeast (Workshop Report)

The southeastern United States (Southeast), with its complex and varied environments, is an area of tremendous economic, ecological, and societal importance to the country. The region is characterized by heterogeneous landscapes (i.e., geology and soil type) and a long history of human land use coupled with a warm temperature regime and high precipitation. As a result, soil erosion and deposition are pronounced, vegetation recovery is rapid, and human modification is extensive across the region. To better understand land–atmosphere interactions in this important and complex region, research communities supported by the U.S. Department of Energy’s Biological and Environmental Research (BER) program identified the Southeast as a priority region of interest. In fall 2024, the third Atmospheric Radiation Measurement Mobile Facility (AMF3), one of three mobile monitoring facilities designed to collect atmospheric and climate data from undersampled regions around the world, will begin operations in northwestern Alabama’s Bankhead National Forest (BNF). The AMF3-BNF 5-year deployment, from 2024–2029, will monitor the effects of feedbacks among aerosols, clouds, and precipitation on plant physiology and canopy-scale fluxes. It will also focus on scale aggregation to resolve the role of local forcing on larger-scale processes. To enable broader AMF3 involvement by the science community, the BER Environmental System Science (ESS) program organized the Southeast Land– Atmosphere Research Opportunities (SELARO) workshop in August 2023. The purpose was to identify gaps in scientific understanding of terrestrial processes in the Southeast (defined as states bounded by the Gulf of Mexico to the south, the Atlantic Ocean to east, the Mississippi River to the west, and extending through Tennessee and North Carolina to the north) and explore opportunities to use the AMF3-BNF deployment to coordinate and leverage research efforts across the region. Many parts of the Southeast have experienced repeated anthropogenic forcings. Farming, hunting, burning, and settlement of the region by Indigenous Peoples first shaped the distribution of plant communities, which in turn influenced European colonization patterns. Timber harvesting was common during the expansion of European settlements, and production forestry continues today. Agricultural production was extensive and then waned through the 20th century, creating a period of afforestation following agricultural abandonment. Today, many formerly agricultural landscapes are undergoing rapid urbanization and suburbanization. Overlying these patterns of anthropogenic land use are frequent disturbances from hurricanes, tornadoes, wildfires, drought, flooding, ice storms, and the occasional blizzard. An additional characteristic of the Southeast is its overall landscape complexity. Unlike the western United States, where broad expanses may share similar characteristics, Southeast topography, drainage patterns, vegetation, and development patterns vary widely across relatively small spatial scales (<1 km). This is due to the region’s underlying geology and soil development, species biodiversity patterns, and land ownership and use coupled with strong forces of erosion, weathering, and rapid plant growth in the warm, wet climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H 2 Evolution Rates during Electrochemical CO 2 Reduction

Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term goals in energy and sustainability. Particularly, the interaction between inorganic catalyst surfaces and organic-based ionomers provides an avenue to both steer reaction selectivity and promote activity. In this work, we studied the role of imidazolium-based ionomers for electrocatalytic CO 2 reduction to CO (CO 2 R) on Ag surfaces and found that they produce no effect on CO 2 R activity yet strongly promote the competing hydrogen evolution reaction (HER). By examining the dependence of HER and CO 2 R rates on concentrations of CO 2 and HCO 3 –, we developed a kinetic model that attributes HER promotion to intrinsic promotion of HCO 3 – reduction by imidazolium ionomers. We also show that varying the ionomer structure by changing substituents on the imidazolium ring modulates the HER promotion. This ionomer-structure dependence was analyzed via Taft steric parameters and density functional theory calculations, which suggest that steric bulk from functionalities on the imidazolium ring reduces access of the ionomer to both HCO 3 – and the Ag surface, thus limiting the promotional effect. Our results help develop design rules for ionomer–catalyst interactions in CO 2 R and motivate further work into precisely uncovering the interplay between primary and secondary coordination in determining electrocatalytic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Study of Communication Boundaries of Primal-Dual Based Distributed Energy Resource Management Systems (DERMS)

As the coordination of distributed energy re-sources becomes more necessary to provide grid services through a distributed energy resource management system (DERMS), studying the communication requirements for suc-cessful real-world, low-cost implementation becomes increasingly important. Specifically, this paper studies the necessary communication time resolutions between the different system components for a primal-dual-based DERMS, a highly de-veloped DERMS framework. We design a metric to evaluate the functionality of a DERMS with respect to providing grid services. Using numerical simulations based on a real-world feeder in Colorado, we show that the upper bound on the time resolutions is on the order of minutes instead of the previously assumed order of seconds.

communication time resolution↗
DOE OSTI2016

SU-G-JeP3-01: A Method to Quantify Lung SBRT Target Localization Accuracy Based On Digitally Reconstructed Fluoroscopy

Purpose: To develop a methodology based on digitally-reconstructed-fluoroscopy (DRF) to quantitatively assess target localization accuracy of lung SBRT, and to evaluate using both a dynamic digital phantom and a patient dataset. Methods: For each treatment field, a 10-phase DRF is generated based on the planning 4DCT. Each frame is pre-processed with a morphological top-hat filter, and corresponding beam apertures are projected to each detector plane. A template-matching algorithm based on cross-correlation is used to detect the tumor location in each frame. Tumor motion relative beam aperture is extracted in the superior-inferior direction based on each frame’s impulse response to the template, and the mean tumor position (MTP) is calculated as the average tumor displacement. The DRF template coordinates are then transferred to the corresponding MV-cine dataset, which is retrospectively filtered as above. The treatment MTP is calculated within each field’s projection space, relative to the DRF-defined template. The field’s localization error is defined as the difference between the DRF-derived-MTP (planning) and the MV-cine-derived-MTP (delivery). A dynamic digital phantom was used to assess the algorithm’s ability to detect intra-fractional changes in patient alignment, by simulating different spatial variations in the MV-cine and calculating the corresponding change in MTP. Inter-and-intra-fractional variation, IGRT accuracy, and filtering effects were investigated on a patient dataset. Results: Phantom results demonstrated a high accuracy in detecting both translational and rotational variation. The lowest localization error of the patient dataset was achieved at each fraction’s first field (mean=0.38mm), with Fx3 demonstrating a particularly strong correlation between intra-fractional motion-caused localization error and treatment progress. Filtering significantly improved tracking visibility in both the DRF and MV-cine images. Conclusion: We have developed and evaluated a methodology to quantify lung SBRT target localization accuracy based on digitally-reconstructed-fluoroscopy. Our approach may be useful in potentially reducing treatment margins to optimize lung SBRT outcomes. R01-184173.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

CyDER: A Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smartgrids

The CyDER project aimed at developing an open-source, modular and scalable co-simulation platform for power grids with large shares of Distributed Energy Resources (DERs). The project partners are the Lawrence Berkeley National Lab (LBNL), Lawrence Livermore National Lab (LLNL), PG&E, SolarCity, and ChargePoint. The prime recipient is LBNL; SolarCity and ChargePoint were partners for the project’s first two years. Increased DER integration introduces a number of challenges in power grid operation including a more dynamic interaction between the transmission grid and distribution grids, and increased modeling complexity. Although specialized software exists to precisely model different components of the power system, it is far from trivial to integrate all various models and perform a holistic simulation. Instead of replicating all models in a common simulation program, a commonly accepted approach to tackle this model diversity is to couple third-party simulators and models through a co-simulation platform that coordinates information exchange among the various components. Following this line of research, this project’s objective was to develop a co-simulation platform based on a widely accepted industrial standard called Functional Mockup Interface (FMI). Within this process, the project developed models compliant with the FMI standard, called Functional Mockup Units (FMUs), and used them to perform various operational and planning power system analyses. Relying and building upon an industrial standard is the main differentiation of this project compared with previous or parallel efforts in the co-simulation area. Particular emphasis was put on delivering software utilities to facilitate setting up and running co-simulations by end-users. Furthermore, a strong aspect of this project is demonstrating that co-simulation techniques can be used to perform Hardware-in-the-Loop (HIL) simulations that couple software components (e.g., simulated models) with hardware components (e.g., real devices such PV systems and batteries). The long-term goal of CyDER project is to help establish FMI as a powerful standard for co-simulation and promote adoption by electric utilities and other interested stakeholders. The main accomplishments of the project include the development of several FMUs including distribution and transmission grid models, PV inverters with Volt/Var/Watt controllers, batteries, and predictive optimal controllers. Additionally, a unique software package was developed, called SimulatorToFMU, which is capable of exporting any Python-driven simulator or Python script as an FMU. This is an important contribution towards establishing FMI as one of the main co-simulation standards, because more and more third-party programs for sub-system modeling and simulation are delivered with Python APIs. The CyDER platform was used to perform PV hosting capacity analyses in real utility feeders with and without smart inverter controls, battery storage, and EV charging. Smart inverter controls include conventional Volt/Var/Watt controls for reactive power support and active power curtailment, but also predictive controls that optimize the charging and discharging profile of the battery connected on the DC side in order to minimize the customer’s economic benefit. Finally, an important result of this project is delivering an experimental setup that consists of residential-scale PV inverters with battery storage, a real-time grid simulator with an ideal voltage source as grid emulator, and micro Phasor Measurement Units (PMUs). All these components and additional software modules are coupled to one another using the FMI standard and can be co-simulated with the CyDER platform.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

XAFS Investigation of Uranium Binding by Seawater-Contacted Amidoxime Adsorbents

Extraction of uranium from seawater constitutes an important avenue for ensuring nuclear fuel availability beyond the coming century. With a predicted 100 years of uranium remaining in terrestrial ores, efficient extraction of the 4.5 billion tons of uranium dissolved in ocean water would enable access to an effectively limitless supply. More near-term benefits include establishment of a backstop technology, preventing runaway price inflation for this critical resource. The current state-of-the-art material for seawater extraction of uranium is a polymeric adsorbent composed of a robust trunk material subsequently surface functionalized by copolymerization of polyacrylonitrile and a hydrophilic comonomer. Treatment of this material with hydroxylamine results in the formation of poly-amidoxime functionalities which have been known to bind strongly with uranium since the early 1980's. Despite more than three decades of investigation, many questions remain unanswered regarding how these adsorbents bind uranium in seawater. The physical characteristics of the polymer prohibit many classical characterization techniques, while most spectroscopic approaches are impeded by the relatively low concentration of uranium compared to the polymer itself and other metals extracted by the adsorbent. The traditional approach has been to investigate small molecule analogues of uranyl - dioxouranium (VI), the form of uranium present in seawater - as bound by amidoxime or amidoxime derivatives, and assert the findings to be representative of the larger polymer system. Computational efforts have also been recently leveraged to a similar end. This approach is not without difficulty, as it has been routinely proposed that the treatment with hydroxylamine and subsequent alkaline conditioning results in formation of a cyclic imide dioxime site, which is truly responsible for uranium binding, as opposed to the 'open chain' amidoxime. Further complications ensue from considering the possibility of cooperative binding interactions from the different hydrophilic comonomers which are known to be necessary for optimizing uranium capacity. Finally, application of different surface polymerization techniques has the potential to directly affect the morphology of the surface polymer by influencing the degree of grafting, extent of polymer crosslinking, and polymer density. The impact of these morphological considerations on the uranyl binding environment cannot be easily replicated with small molecule studies or by computation. Ultimately, the precise binding environment of uranium is unknown, but constitutes critical knowledge for the design and engineering of advanced adsorbent materials capable of selective extraction of uranium from seawater. Analysis of the EXAFS fits reveals three of the four polymer morphologies appear to bind uranium in different chemical environments, none of which were predicted by crystallographic study or computational investigation, challenging numerous long-held assumptions. Both AI-8 and AN/HEA spectra possess features which could be attributable to cooperative binding of uranium by comonomers, but this cannot be definitively determined by EXAFS without further investigation. Unlike AF-1, neither AI-8 or AN/HEA require an adjacent μ{sup 2}-oxo-bridged transition metal to obtain a reasonable fit. The fit for Cyclic AF-1 is refined to almost identical parameters to the fit of the original AF-1 adsorbent, with the only difference is the contracting of the light elements in the second coordination sphere. It is thus proposed that the DMSO and heat treatment of the AF-1 fiber does very little to change the uranium binding site, and any differences in uptake are more readily explained by changes in the morphology of the graft polymer. There is no evidence for cyclic amidoxime functionality contributing significantly to the extraction of uranium from seawater, and efforts to maximize the number of these binding sites should be discontinued. While molecular interactions necessarily occur in adsorption processes, these results clearly reveal physical phenomena at the mesoscale play a critical role in adsorbent behavior, even to the extent that the binding environment differs from those predicted by small molecule studies. In contrast to the current paradigm where chemical functionality is varied, improvements in the performance of polymer-based amidoxime-functionalized adsorbents for extraction of uranium from seawater need also be pursued through interrogation and modulation of bulk morphology and improvements in polymer hydrophilicity. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗