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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Announcing the launch of Protein Data Bank China as an Associate Member of the Worldwide Protein Data Bank Partnership

The Protein Data Bank (PDB) is the single global archive of atomic-level, three-dimensional structures of biological macromolecules experimentally determined by macromolecular crystallography, nuclear magnetic resonance spectroscopy or three-dimensional cryo-electron microscopy. The PDB is growing continuously, with a recent rapid increase in new structure depositions from Asia. In 2022, the Worldwide Protein Data Bank (wwPDB; https://www.wwpdb.org/) partners welcomed Protein Data Bank China (PDBc; https://www.pdbc.org.cn) to the organization as an Associate Member. PDBc is based in the National Facility for Protein Science in Shanghai which is associated with the Shanghai Advanced Research Institute of Chinese Academy of Sciences, the Shanghai Institute for Advanced Immunochemical Studies and the iHuman Institute of ShanghaiTech University. This letter describes the history of the wwPDB, recently established mechanisms for adding new wwPDB data centers and the processes developed to bring PDBc into the partnership.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Charaterization of Emerging Computing Architectures for Dynamic Simulation of Future Power Grids with Large-Scale Power Electronics

The increasing penetration of power electronics in power grids significantly raises the computing requirements in a real-time (and/or fast) simulation of the power grid. The real-time simulation is an enabler for evaluating controllers, protection systems, new equipment, and twinning. In this paper, emerging computing architectures such as tensor processing units (TPU), neural/neuromorphic processing units (NPU), and quantum processing units (QPU) are introduced and characterized for the real-time (and/or fast) simulation of power electronics-dominated power grids. The metrics and the process to characterize emerging computing architectures to perform real-time (and/or fast) simulations of future power grids with power electronics are discussed. Three of the emerging computing units are characterized based on these metrics and the process developed. This characterization will enable identification and comparison of emerging computing architectures that can perform real-time (and/or fast) simulation of future power grids.

Choi, Jongchan↗
DOE OSTI2021

Insights From the Software Design of a Multiphysics Multicomponent Scientific Code

Using simulations for scientific discovery requires that the software used in the simulations undergoes a rigorous design and development process similar to that of the lab instruments in the experimental sciences. To devise a good design methodology, it is critical to understand the requirements, constraints, and challenges. Furthermore, this article describes insights from the long-term stewardship of a multiphysics multicomponent software, FLASH, that was designed more than 20 years ago for astrophysics, now serves multiple communities, and has been successful in adapting to the changing world of high-performance computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Impact of Spatial Variation in Flexibility on System Operations in Electric Power Systems

With the expansion of renewable energy resources in the electric power systems, having flexibility in the setup will allow to maintain the system's reliability and prevailing operations. Such flexibility can be extracted from utility operated and/or consumer owned devices, such as, storage devices, electric vehicles, etc. For the demand side, generally consumer preferences, incentives, etc. enact on the availability of the flexibility; besides, both the spatial and temporal dimension dictates the degree of the flexibility. Consequently, the optimal dispatch of the grid resources might appear intractable as the considerable amount of flexibility are obliquely stemming from the ungovernable consumer devices. Thus characterizing the consequences of diverged feasible flexibility in the system is crucial for operations. In this paper, a procedure is developed to quantify the degree of flexibility of power systems in terms of resource dispatch reconfiguration. Specifically, we develop optimization problems to attain equivalent resource configurations for the power systems to evaluate the spatial volatility of the network and asses the flexibility of the system. The developed process is then validated using numerical simulations for IEEE-30 bus test system.

Sadnan, Rabayet↗
DOE OSTI2024

Analysis of Gaps in Techno-Economic Analysis to Advance Heliostat Technologies for Concentrating Solar-Thermal Power

The Heliostat Consortium (HelioCon) was launched in 2021 to advance heliostat technology. One of its first efforts was to do a detailed analysis of gaps in technology and capabilities in the heliostat industry and complete a roadmap study describing high-priority gaps. HelioCon gathered gaps through a series of outreach activities with representatives and experts from industries and research institutes. Here, this paper discusses the gap analysis for the techno-economic analysis (TEA) topic. One of the main objectives of the TEA topic is to relate the cost and performance of heliostats and heliostat components to the overall system performance. In this study, we limit the scope of this topic to the heliostat field, tower, and receiver and do not consider downstream applications or uses of thermal energy. We conducted a thorough review of existing models and compiled a list of the state of the art in open-source tools currently available to researchers. We collected an initial list of gaps for the TEA of heliostats from industry developers and experts. Each gap is briefly described, and the heliostat development cycle stages that the gap impacts are indicated. We ranked the initial list of TEA gaps into tiers depending on their potential impact. For TEA, most of the gaps identified are related to developing models or data. Strictly speaking, none of these gaps are essential for heliostat development, but all would aid in the heliostat development process.

14 SOLAR ENERGY↗
DOE OSTI2020

Consistency and reproducibility in atomic layer deposition

Atomic layer deposition (ALD) is a thin film synthesis technique that can provide exquisite accuracy and precision in film thickness and composition even on complex, large area substrates. Based on self-limiting surface chemistry, ALD can be insensitive to process conditions and reactor designs, allowing an ALD process developed in one lab to be easily reproduced in other labs. In practice, however, ALD is sometimes difficult to reproduce or replicate, and the results can vary substantially between ALD reactors and between labs. This is exemplified by large deviations in reports on the growth of, e.g., Al2O3, FeOx, and TiO2 given the same precursors under similar conditions. Furthermore, the problem of irreproducibility seems to be growing as ALD is adopted by more researchers and integrated into new applications. In this article, the authors highlight some of the major sources of variations and errors and common misconceptions related to ALD. In particular, the authors focus on issues related to precursors, substrates, and deposition tools. The authors illustrate these problems through examples from the literature, and they present results from numerical simulations that describe how nonidealities would manifest in thickness profiles in a typical cross-flow reactor. They also describe how reproducibility in ALD is linked to consistent experimental practice and reporting between labs. The authors’ hope is that by educating newcomers to ALD and advocating for consistent reporting of deposition conditions, they can minimize irreproducibility and enable ALD practitioners to realize the full potential afforded by self-limiting surface chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High current density electron emission from an electrodeposited metal nanowire array

High-current electron field emitters are of interest for many applications, but state-of-the-art devices suffer from limitations such as high turn-on macroscopic field, low macroscopic current density, poor emission stability, and short lifetime. Field emitter arrays with a high spatial density of uniform emitters have the potential to address these problems. This work presents the process development, fabrication, and testing of a novel field emitter array. The authors employed electron beam lithography and templated electrodeposition to fabricate a high spatial density array of metallic nanowires, resulting in electron emission with high macroscopic current density (2 A/cm 2 ) and low turn-on macroscopic field (4.35 V/ μ m). Templated electrodeposition of metallic nanowire arrays is a promising method for producing high performance field emitters.

42 ENGINEERING↗
DOE OSTI2025

State of the Art in Thermal Catalytic Upgrading of Biomass and Biomass-Derived Intermediates

Biomass-derived energy sources represent a promising domestic route for fuel and chemical production, taking advantage of largely underutilized biological and waste resources. Heterogeneous catalysis plays a key role in these biomass conversion processes, as reflected by all American Society for Testing and Materials–approved pathways for producing sustainable aviation fuel proceeding through a catalytic step. This concise review seeks to establish the state of the art in thermal catalytic process development for various biomass-derived feedstocks and the current enabling capabilities that aid this development. Research needs are identified and described throughout the article, as further advancements in heterogeneous catalysis are required to improve the affordability and realize the full potential of biomass-derived products.

09 BIOMASS FUELS↗
DOE OSTI2022

Direct Air Capture of CO 2 Using Solvents

Large-scale deployment of negative emissions technologies (NETs) that permanently remove CO 2 from the atmosphere is now considered essential for limiting the global temperature increase to less than 2°C by the end of this century. One promising NET is direct air capture (DAC), a technology that employs engineered chemical processes to remove atmospheric carbon dioxide, potentially at the scale of billions of metric tons per year. This review highlights one of the two main approaches to DAC based on aqueous solvents. The discussion focuses on different aspects of DAC with solvents, starting with the fundamental chemistry that includes the chemical species and reactions involved and the thermodynamics and kinetics of CO 2 binding and release. Chemical engineering aspects are also discussed, including air–liquid contactor design, process development, and technoeconomic assessments to estimate the cost of the DAC technologies. Various solvents employed in DAC are reviewed, from aqueous alkaline solutions (NaOH, KOH) to aqueous amines, amino acids, and peptides, along with different solvent regeneration methods, from the traditional thermal swinging to the more exploratory carbonate crystallization with guanidines or electrochemical methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

CatCost™ Data Tools [SWR-20-59]

CatCost™ enables catalyst researchers to develop comprehensive estimates of the cost to produce pre-commercial catalysts early in the catalyst development process. It includes both web browser and Excel-based tools, each with distinct strengths. The web tool includes powerful visualization capabilities, while the Excel tool allows for high degrees of control and customization by power users. The CatCost™ Python Data Tools are designed to facilitate the transfer of data from the Excel tool to the web tool, so that users can take advantage of both the powerful visualization in the web tool and the higher degree of customization available in the excel tool. Rather than painstakingly copying entries from estimates, the materials, equipment, and spent catalyst libraries from Excel to a JSON format for the web tool, the CatCost™ Data Tools provide an intuitive applet which allows them to simply choose which library or estimate they wish to transfer, and then returns files that integrate smoothly with the web version of the tool.

Baddour, Frederick↗
DOE OSTI2025

PCMDI Metrics Package

The Program for Climate Model Diagnosis & Intercomparison (PCMDI) Metrics Package (PMP) is used to provide "quick-look" objective comparisons of Earth System Models (ESMs) with one another and available observations. The PMP provides a diverse suite of analysis utilities each of which produce summary statistics that gauge the consistency between climate model simulations and available observations. The primary application of the PMP is to evaluate simulations from the Coupled Model Intercomparison Project (CMIP). It can also be used to provide objective performance summaries during the model development process as well as selected research purposes.

Ullrich, PaulA [Lawrence Livermore National Labora↗
DOE OSTI2024

A numerical study of ignition and flame development characteristics in GCI combustion using large eddy simulations and chemical explosive mode analysis

Here, this work investigates the ignition and flame development processes of low reactivity fuel combustion under compression ignition conditions based on the large eddy simulation approach. The chemical explosive mode analysis (CEMA) is employed to characterize the local combustion features, including gas-liquid fuel zone, auto-ignition, diffusion-assisted, extinction, cool flame and post-ignition zone, among which auto-ignition and post-ignition are found to play a key role in the overall heat release process. The local flame propagation modes in gasoline compression ignition (GCI) are determined by quantifying the relative magnitude of diffusion/chemistry at a representative progress variable in the pre-ignition zone. The results show that autoignition fronts and deflagration waves exist simultaneously in the ignition and intense high temperature heat release (HTHR) stages, but autoignition fronts dominate. In addition, the chemical kinetic processes of four heat release periods are analyzed. The heat release during the ignition period is found to be dominated by the reactions CH 3 + H (+M) <=> CH 4 (+M) and CH 3 CHO + H <=> CH 2 CHO + H 2 . The reaction CH 2 OH + OH <=> CH 2 O + H 2 O always plays an important role in the heat releases during the other three combustion stages including intense HTHR, moderate HTHR and post-combustion.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗
DOE OSTI2020

Cryogenic C-band wavelength division multiplexing system using an AIM Photonics Foundry process design kit

Cryogenic environments make superconducting computing possible by reducing thermal noise, electrical resistance and heat dissipation. Heat generated by the electronics and thermal conductivity of electrical transmission lines to the outside world constitute two main sources of thermal load in such systems. As a result, higher data rates require additional transmission lines which come at an increasingly higher cooling power cost. Hybrid or monolithic integration of silicon photonics with the electronics can be the key to higher data rates and lower power costs in these systems. We present a 4-channel wavelength division multiplexing photonic integrated circuit (PIC) built from modulators in the AIM Photonics process development kit (PDK) that operate at 25 Gbps at room temperature and 10 Gbps at 40 K. We further demonstrate 2-channel operation for 20 Gbps aggregate data rate at 40 K using two different modulators/wavelengths, with the potential for higher aggregate bit rates by utilizing additional channels.

42 ENGINEERING↗
DOE OSTI2023

Measuring Q₀ in LCLS-II Cryomodules Using Helium Liquid Level

The nitrogen-doped cavities used in the Linac Coherent Light Source II (LCLS-II) cryomodules have shown an unprecedented high Q₀ in vertical and cryomodule testing compared with cavities prepared with standard methods. While demonstration of high Q₀ in the test stand has been achieved, maintaining that performance in the linac is critical to the success of LCLS-II and future accelerator projects. The LCLS-II cryomodules required a novel method of measuring Q₀, due to hardware incompatibilities with existing procedures. Initially developed at Jefferson Lab during cryomodule acceptance testing before being used in the tunnel at SLAC, we use helium liquid level data to estimate the heat generated by cavities. We first establish the relationship between the rate of helium evaporation from known heat loads using electric heaters, and then use that relationship to determine heat from an RF load. Here we present the full procedure along with the development process, lessons learned, and reproducibility while demonstrating for the first time that world record Q₀ can be maintained within the real accelerator environment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Pueblo of Picuris Phase I Community Solar Project (Final Report)

The Pueblo of Picuris Community Solar Project (Project) is a 1-megawatt (MW) alternating current (AC) ground mounted, fixed tilt solar photovoltaic system that became operational on December 18th, 2017. The Project, which was partially funded by the DOE (Grant No. DEIE0000033), generates revenue for the Tribe through a Power Purchase Agreement (PPA) with the electric utility, Kit Carson Electric Cooperative. The PPA revenue provides Tribal members with residential and commercial electric utility bill offsets and also supports critical Tribal programs. This Final Report provides a technical overview of the Project, documents the Project’s development process and outcomes, identifies successes and challenges, and offers recommendations for similarly funded tribal projects.

1 megawatt solar↗
DOE OSTI2020

A Summary of the UCLA HANE-Laser Experiment: 2011-2020

In the early years of this century, there was renewed interest at DTRA in artificial radiation belts, the dynamics of high altitude nuclear explosions that produced them, the development of large-scale kinetic plasma computer models at LLNL and LANL (particularly in the form of “hybrid” {i.e., particle ions, massless fluid electrons} algorithms), and the building of a laser facility at UCLA, under the direction of Prof. Niemann, which was connected to the Large Plasma Device (LAPD), a DOE user facility. These advances sparked the idea for a new laser experimental program to examine early-time HANE issues, reviving the concept from a former program at NRL in the 90’s. The basic motivation for this new effort can be traced back to the first DTRA artificial radiation belt workshop at Stanford in 2009. Subsequent discussions then led to a formal proposal from UCLA that was submitted to DTRA (Grant Jones) in 2010, vigorously reviewed, and finally approved in 2011, with funding begun in 2012. An historical perspective of this development process was presented at a DTRA review last year. In this document we review and summarize the major achievements of the DTRA-sponsored UCLA HANE-laser experiment over the past eight years. Our purpose is to briefly describe the major achievements of this program, as documented in the included extensive list of journal publications [which does not include all the publications nor any of the many invited and contributed presentations of the UCLA group], the role of the national laboratories in this effort, and how this work has impacted (and will continue to improve) our understanding of high altitude nuclear events.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Cost & Performance Requirements for Flexible Advanced Nuclear Plants in Future U.S. Power Markets

This report summarizes a modeling effort to estimate the highest allowable CapEx for advanced nuclear plants in future power market environments to still achieve a market rate of return for their owners. This is not a policy report making recommendations to policymakers about how to regulate power markets. Rather, the study’s assumptions and scenarios reflect likely market conditions across a large percentage of US electricity markets. Its goal is to define target cost and performance parameters determined by future market conditions in order to guide design choices and tradeoffs in the early stage of the reactor and power plant development process. Although this was not a deployment modeling exercise to determine the market size for a given technology at selected price points, it does suggest that advanced reactors delivered under the allowable CapEx thresholds identified in this report could cost competitively serve a significant fraction of load in the modeled power markets.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗