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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 577 records · Page 32

Evolution of Energy Efficiency Programs Over Time: The Case of Standby Power

Issued in 2001, Presidential Executive Order 13221 directed federal agencies to purchase products with low standby power, with the goal of 1) reducing energy consumption in federal facilities, and 2) drawing attention to the problem of high standby power consumption, with guidance provided by the Federal Energy Management Program (FEMP). At that time, standby power was newly recognized as an increasing building energy load. Since then, procurement of products with low standby power have been set in place in acquisition processes, and the purchasing power of the federal government continues to influence manufacturers’ design decisions related to standby power. In recent years, FEMP has shifted effort from direct manufacturer outreach for data collection, to integrating low standby requirement into broader acquisition programs including Energy Star and Electronic Product Environmental Assessment Tool (EPEAT). Another milestone has been the labeling of low standby products on the GSA Advantage website to simplify and enhance compliance. Looking forward into the program’s future, this question arises “How do we design programs over time to reflect market and technology changes, by adjusting programmatic requirements while maintaining effectiveness?” This paper discusses that question for the case of standby power, which transitioned from covering a single to multiple environmental attributes, both in the context of the program’s past and future.

Payne, CT↗

Demonstration and Automation of Reflected Target Optical Measurement for Heliostats

Accurate optical surfaces are a primary driver of concentrated solar power plant performance. Errors in pointing and tracking mirrors, the canting of individual mirror facets, and the surface slope of the mirror itself can be caused by errors during assembly, transportation, wind loading, gravity, and many other sources. The tools that exist to measure these error sources today largely rely on fringe deflectometry (SOFAST, QDec, others), or photogrammetry with targets attached to the mirror surface. Since 2022, NREL has been developing a measurement method called the Reflected Target Non-intrusive Assessment (ReTNA) system. This system differs from most established methods in that we perform deflectometry with a pattern of coded targets, identified in space with photogrammetry. Reflected target systems have several advantages over traditional fringe deflectometry systems. Firstly, they can be operated in bright or ambient lighting, a challenge for fringe systems that use a projector and screen. Reflected target systems also can use a much lighter and less expensive target than projector-based systems. Lastly, 2D slope measurement can be solved from a single image, which leads to several advantages for accommodating faster measurements and smaller sized targets. These advantages make ReTNA particularly well-suited for applications where there are space or lighting constraints, like performing heliostat quality assurance on an assembly line. It's also useful when a lightweight, flexible system is needed, like for heliostat developers to quickly measure a new heliostat design at different orientations, to observe gravitational effects on the mirror surface shape. In the last year, significant improvements were made to this tool to make it more useful for these applications. These improvements were focused around validation of the ReTNA measurement system, and automation of the setup and measurement process. First, we present an improved ReTNA layout, for use on the heliostat assembly line. Next, we detail the various changes to the ReTNA software and computer vision methods to automate data collection in this new setup, and lessons learned from this process. The goal with this new setup is to perform a full heliostat surface characterization without removing the mirror from the assembly line. Lastly, we share results from several ReTNA validation studies undertaken over the last year. These include repeated ReTNA measurement on demonstration mirror facets, comparisons with other optical measurement tools, and some studies aimed at quantifying the uncertainty of ReTNA measurement under various constraints (mirror-target spacing, camera resolution, etc.). These results are compared with 2024 HelioCon performance targets, and our planned next steps for the ReTNA measurement system are presented.

CSP↗

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

NEAMS Workbench Status and Capabilities

The mission of the US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to develop, apply, deploy, and support state-of-the-art predictive modeling and simulation tools for the design and analysis of current and future nuclear energy systems. This is accomplished by using computing architectures that range from laptops to leadership-class facilities. The NEAMS Workbench is a new initiative that will facilitate the transition from conventional tools to highfidelity tools by providing a common user interface for model creation, review, execution, output review, and visualization for integrated codes. The Workbench can use common user input, including engineering-scale specifications that are expanded into application-specific input requirements through the use of customizable templates. The templating process can enable multifidelity analysis of a system from a common set of input data. Additionally, the common user input processor can provide an enhanced alternative application input that provides additional conveniences compared with native input, especially for legacy codes. Expansion of the integrated codes and application templates available in the Workbench will broaden the NEAMS user community and will facilitate system analysis and design. Current and planned capabilities of the NEAMS Workbench are detailed herein.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.

97 MATHEMATICS AND COMPUTING↗

PDFDataExtractor: A Tool for Reading Scientific Text and Interpreting Metadata from the Typeset Literature in the Portable Document Format

The layout of portable document format (PDF) files is constant to any screen, and the metadata therein are latent, compared to mark-up languages such as HTML and XML. No semantic tags are usually provided, and a PDF file is not designed to be edited or its data interpreted by software. However, data held in PDF files need to be extracted in order to comply with opensource data requirements that are now government-regulated. In the chemical domain, related chemical and property data also need to be found, and their correlations need to be exploited to enable data science in areas such as data-driven materials discovery. Such relationships may be realized using text-mining software such as the “chemistry-aware” natural-language-processing tool, ChemDataExtractor; however, this tool has limited data-extraction capabilities from PDF files. This study presents the PDFDataExtractor tool, which can act as a plug-in to ChemDataExtractor. It outperforms other PDF-extraction tools for the chemical literature by coupling its functionalities to the chemical-named entityrecognition capabilities of ChemDataExtractor. The intrinsic PDF-reading abilities of ChemDataExtractor are much improved. The system features a template-based architecture. This enables semantic information to be extracted from the PDF files of scientific articles in order to reconstruct the logical structure of articles. While other existing PDF-extracting tools focus on quantity mining, this template-based system is more focused on quality mining on different layouts. PDFDataExtractor outputs information in JSON and plain text, including the metadata of a PDF file, such as paper title, authors, affiliation, email, abstract, keywords, journal, year, document object identifier (DOI), reference, and issue number. With a self-created evaluation article set, PDFDataExtractor achieved promising precision for all key assessed metadata areas of the document text.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

HED Hydrodynamics in the Common Modeling Framework

Within the Common Modeling Framework (CMF), the HED Hydrodynamics Project has implemented a common methodology, or "Authority", for modeling high energy density (HED) experiments by extending development of the Eulerian Applications Project code Authority, "EAPA," to include relevant physics models, customization tools and templates, and in situ and post-processing capabilities. Additionally, several models for small-scale HED experiments were successfully added to the CMF and simulations reproduce the results of preexisting, benchmarked input decks. We expect use of the CMF to improve our effectiveness in developing predictive capabilities for experiments ranging from small-scale planar single-interface, single-shock to multi-interface, multi-shock configurations and up through multi-shell inertial confinement fusion (ICF) implosions. Additionally, this will strengthen our ability to design future targeted experiments. Using the CMF infrastructure and Authorities for HED modeling has three key impacts. First, it enables a version-controlled, pedigreed and archived base model for each experiment with tools that allow easy setup, execution and analysis of simulations to assess and/or expose sensitivities to various parameters. Second, having a common base set of inputs and physics definitions helps identify systematic differences between models in the codes and experimental data to support code validation, and build confidence in our predictive capabilities. Finally, designed to work in concert with multiple programs and projects including PEM, IC, OES, V&V and DSW, the CMF supports improved collaboration and integration through shared model definitions, data, simulations and results, enhancing the workflow required to underwrite the knowledge base and capabilities ultimately required for stockpile stewardship

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Resilient Hydrogels from the Nanoscale to the Macroscale

Biological systems illustrate how a material composed of fragile molecular components can collectively be highly resilient. While the average protein, cell, or even tissue may not last more than a few weeks, many animals and plants live for more than a century. Continual component regeneration and multiple systems to resist mechanical and chemical damage together make this longetivity possible. This project sought to develop biomimetic methods to enable a specific type of material, a hydrogel, to resist damage across multiple scales using distinct, modular damage protection mechanisms. Because hydrogels share many features with biological tissues, they are an ideal substrate for exploring biomimetic strategies for designing resilience and self-repair. We specifically focused in this study on DNA-crosslinked hydrogels, which contain DNA strands that can serve as material to link it together or to control its current state or properties. We investigated how new tools from dynamic DNA nanotechnology could make it possible to actively recover from damage by continually growing and forming a materials shape, or by identifying damage and directing an adaptive response to that damage involving chemical synthesis to reconstruct a structure. We developed embedded molecular sensors able to detect and strain of the gel before damage occurred and react to counteract damage. We also developed methods to continually create shapes and patterns using chemical processes that will allow those patterns to reform when they are damaged. The ability to design resilient materials capable of self-repair has important implications for materials engineering. Instead of designing a material to withstand the worst stresses it may encounter, we could instead design a material to survive under average conditions, but self-repair or reconfigure to resist impending damage. Resilient, self-repairing hydrogels will also have diverse applications such as sensors or actuators.

36 MATERIALS SCIENCE↗

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗

Multiphysics analysis system for heat pipe cooled micro-reactors employing PRAGMA-OpenFOAM-ANLHTP

A multiphysics analysis system for neutronics/thermo-mechanical/heat-pipe analysis of heat pipe cooled micro-reactors was developed using the PRAGMA code as the neutronics engine. PRAGMA, which used to be a GPU-based continuous-energy MC code for power reactor applications, now has an extended geometry package to handle geometries with unstructured meshes generated by the ANSYS Design-Modeler and Meshing. The NVIDIA ray tracing engine OptiX was exploited for efficient neutron transport on unstructured geometry. On the multiphysics side, the open-source CFD tool OpenFOAM and one-dimensional heat pipe analysis code ANLHTP were adopted. The manager-worker system based on the MPI dynamic process management (DPM) model enables efficient coupling of codes employing different parallelization schemes. With all the features, the multiphysics analysis of the one-sixth symmetrical MegaPower 2D core was performed and it demonstrated the benefit of the tight integration of the three-way coupling system and one-to-one geometry coupling strategy. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

U.S. Domestic Pebble Bed Reactor: Security-by-Design

U.S. nuclear power facilities face increasing challenges in meeting dynamic security requirements caused by evolving and expanding threats while keeping cost reasonable to make nuclear energy competitive. The past approach has often included implementing security features after a facility has been designed and without attention to optimization, which can lead to cost overruns. Incorporating security in the design process can provide robust, cost effective, and sufficient physical protection systems. The purpose of this work is both to develop a framework for the integration of security into the design phase of High Temperature Gas Reactors (HTGRs) that utilize pebble-based fuels and increase the use of modeling and simulation tools to optimize the design of physical protection systems. Specifically, this effort focuses on integrating security into the design phase of a model HTGR that meets current Nuclear Regulatory Commission (NRC) physical protection requirements and providing advanced solutions to improve physical protection and decrease costs. A suite of tools, including SCRIBE3D©, PATHTRACE© and Blender© were used to model a hypothetical, generic domestic HTGR facility. Physical protection elements such as sensors, cameras, barriers, and guard forces were added to the model based on best practices for physical protection systems. Multiple outsider sabotage scenarios were examined with four-to eight adversaries to determine security metrics. The results of this work will influence physical protection system designs and facility designs for U.S. domestic HTGRs. This work will also demonstrate how a series of experimental and modeling capabilities across the Department of Energy (DOE) Complex can impact the design of and complete Safeguards and Security by Design (SSBD) for SMRs. The conclusions and recommendations in this document may be applicable to all SMR designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Hydrogen Production Cost with Anion Exchange Membrane Electrolysis

Rigorous stakeholder-vetted techno-economic analysis was performed to assess the cost of hydrogen (H 2 ) produced using state-of-the-art Anion Exchange Membrane (AEM) electrolysis. Projected high-volume, untaxed and unsubsidized levelized cost of hydrogen (LCOH)1 range from 2020 $\$$1.78 to $\$$3.68/kg H 2 depending on technology year, process design, and electrolyzer project scale, assuming an electricity price of $\$$0.03/kWh and a capacity factor of 97%. The total installed capital cost for an AEM electrolysis plant was estimated from bottom-up stack and process plant cost models. The stack cost model accounts for manufacturing equipment, equipment maintenance, material, tooling, cycle time, yield, labor, utilities and general overhead. The process plant cost model accounts for purchased equipment, installation costs, site preparation, and general overhead costs. For this study, the AEM electrolysis plant is assumed to be a stick-built, greenfield project developed by an engineering, procurement, and construction (EPC) firm with electrolysis stacks purchased directly from an electrolysis stack manufacturer. The price of the electrolysis stacks is based on a bottom-up cost assessment with business markup for the electrolysis company fabricator. Methods from the Hydrogen Analysis (H2A) production model, a peer-reviewed national laboratory-developed discounted cash flow (DCF) model, were used to calculate the production LCOH in 2020 $\$$/kg H 2 . The baseline electricity price case ($\$$0.03/kWh) corresponds to average wholesale electricity prices currently possible in U.S. markets with plentiful wind. Similar low-cost electricity pricing is possible from solar Power Purchase Agreements (PPA) although these prices are typically limited by renewable energy capacity factors.

08 HYDROGEN↗

A Study on Computational Cost Reduction of Simulations of Phase-Change Material (PCM) Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers (HX’s) is typically computationally intensive due to the relatively complex time-dependent physics. Most of the PCM modeling work in the literature uses high-order modeling tools such as Computational Fluid Dynamics (CFD) and Lattice-Boltzmann Method (LBM). For design purposes, the existing PCM modeling approaches are not practical, limiting researchers in their ability to investigate new ideas and different PCM’s with faster turnarounds. This paper presents a study investigating the reduction of computational cost of PCM embedded HX’s CFD models by evaluating the feasibility of spatial reduction without losing accuracy. The analysis consists of comparing full and partial domain under full melting conditions. The subject of this study is a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 35oC nominal melting temperature. Different tube and fin dimensions are investigated. Results indicate that the reduced domain reproduces - in half the run time - the same behavior as the full domain since the buoyancy effects are localized and patterned. The outputs from the partial domain simulation were used to build a non-general correlation for the PCM heat transfer characteristics and demonstrated how it can be implemented in a Finite Control Volume Reduced Order Model (ROM). The ROM can accurately reproduce the CFD simulations at 4 to 5 orders of magnitude faster.

25 ENERGY STORAGE↗

Simulated moving bed-inspired method for continuous adsorptive denitrogenation of model fuel

Efficient, continuous routes for removing nitrogen-containing compounds from hydrothermal liquefaction-derived synthetic aviation fuel are needed to enable direct blending with conventional jet fuels. Here, we report a simulated moving bed-inspired process for adsorptive denitrogenation of a model fuel. Unlike conventional simulated moving bed systems, which are designed for sharp separations between similar solutes, this approach was run deliberately outside the classical separation region so that both pyridine and indole were removed together from the hydrocarbon stream. Alcohol solvents were used to regenerate the silica adsorbent, maintaining performance over extended operation and avoiding the downtime and energy demand associated with calcination. Under these conditions, the system demonstrates removal of more than 98% of nitrogen while cutting solvent use by 28% compared to batch operation. Classical modeling tools predicted column concentration profiles even in this nontraditional regime, suggesting a straightforward path to scaling. Together, these results motivate solvent-efficient, continuous denitrogenation strategies that could be integrated with biorefinery processes.

Adsorption↗

A new perspective on density and strength loss profiles at the surface of thermally oxidized nuclear graphite

Oxidation of graphite components could influence their designed life in a high-temperature nuclear reactor. The oxidized regions could potentially lower the allowed stress capacity. The American Society of Mechanical Engineers rules for the design and construction of graphite-moderated reactors recommend that subsurface regions that might become excessively damaged by oxidation during reactor operation be identified and excluded from geometry and stress calculations. Identification of oxidation-affected regions is possible, in principle, through complex modeling exercises of reactor behavior during hypothetical accident scenarios coupled with graphite oxidation models, but this procedure may not have the precision needed for informed decisions. Here, this paper proposes an alternate method, based on interpretation of a series of well-designed oxidation experiments, which could augment the designer's tools. The procedure is illustrated by data on oxidation by air of several graphite grades (NBG-18, PCEA, IG-110, R4-650) that are corroborated with independent literature information, when available. The Wichner model for graphite oxidation used for this analysis provides conservative results that could be quickly implemented in the design process.

36 MATERIALS SCIENCE↗

Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows

Synthetic polymers are highly customizable with tailored structures and functionality, yet this versatility generates challenges in the design of advanced materials due to the size and complexity of the design space. Thus, exploration and optimization of polymer properties using combinatorial libraries has become increasingly common, which requires careful selection of synthetic strategies, characterization techniques, and rapid processing workflows to obtain fundamental principles from these large data sets. Herein, we provide guidelines for strategic design of macromolecule libraries and workflows to efficiently navigate these high-dimensional design spaces. We describe synthetic methods for multiple library sizes and structures as well as characterization methods to rapidly generate data sets, including tools that can be adapted from biological workflows. We further highlight relevant insights from statistics and machine learning to aid in data featurization, representation, and analysis. This Perspective acts as a “user guide” for researchers interested in leveraging high-throughput screening toward the design of multifunctional polymers and predictive modeling of structure–property relationships in soft materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synchronous micromechanically resonant programmable photonic circuits

Abstract Programmable photonic integrated circuits (PICs) are emerging as powerful tools for control of light, with applications in quantum information processing, optical range finding, and artificial intelligence. Low-power implementations of these PICs involve micromechanical structures driven capacitively or piezoelectrically but are often limited in modulation bandwidth by mechanical resonances and high operating voltages. Here we introduce a synchronous, micromechanically resonant design architecture for programmable PICs and a proof-of-principle 1×8 photonic switch using piezoelectric optical phase shifters. Our design purposefully exploits high-frequency mechanical resonances and optically broadband components for larger modulation responses on the order of the mechanical quality factor Q m while maintaining fast switching speeds. We experimentally show switching cycles of all 8 channels spaced by approximately 11 ns and operating at 4.6 dB average modulation enhancement. Future advances in micromechanical devices with high Q m , which can exceed 10000, should enable an improved series of low-voltage and high-speed programmable PICs.

42 ENGINEERING↗

A sensitive and specific genetically-encoded potassium ion biosensor for in vivo applications across the tree of life

Potassium ion (K + ) plays a critical role as an essential electrolyte in all biological systems. Genetically-encoded fluorescent K + biosensors are promising tools to further improve our understanding of K + -dependent processes under normal and pathological conditions. Here, we report the crystal structure of a previously reported genetically-encoded fluorescent K + biosensor, GINKO1, in the K + -bound state. Using structure-guided optimization and directed evolution, we have engineered an improved K + biosensor, designated GINKO2, with higher sensitivity and specificity. We have demonstrated the utility of GINKO2 for in vivo detection and imaging of K + dynamics in multiple model organisms, including bacteria, plants, and mice.

59 BASIC BIOLOGICAL SCIENCES↗