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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

An OpenStreetMaps based tool to study the energy demand and emissions impact of electrification of medium and heavy-duty freight trucks

In this paper, we present the mathematical formulation of an OpenStreetMaps (OSM) based tool that compares the costs and emissions of long-haul medium and heavy-duty (M&HD) electric and diesel freight trucks, and determines the spatial distribution of added energy demand due to M&HD EVs. The optimization utilizes a combination of information on routes from OSM, utility rate design data across the United States, and freight volume data, to determine these values. In order to deal with the computational complexity of this problem, we formulate the problem as a convex optimization problem that is scalable to a large geographic area. In our analysis, we further evaluate various scenarios of utility rate design (energy charges) and EV penetration rate across different geographic regions and their impact on the operating cost and emissions of the freight trucks. Our approach determines the net emissions reduction benefits of freight electrification by considering the primary energy source in different regions. Such analysis will provide insights to policy makers in designing utility rates for electric vehicle supply equipment (EVSE) operators depending upon the specific geographic region and to electric utilities in deciding infrastructure upgrades based on the spatial distribution of the added energy demand of M&HD EVs. To showcase the results, a case study for the U.S. state of Texas is conducted.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A Bis(imidazole)-based cysteine labeling tool for metalloprotein assembly

Precise metal-protein coordination by design remains a considerable challenge. Polydentate, high-metal-affinity protein modifications, both chemical and recombinant, can enable metal localization. However, these constructs are often bulky, conformationally and stereochemically ill-defined, or coordinately saturated. Here, we expand the biomolecular metal-coordination toolbox with the irreversible attachment to cysteine of bis(1-methylimidazol-2-yl)ethene (“BMIE”), which generates a compact imidazole-based metal-coordinating ligand. Conjugate additions of small-molecule thiols (thiocresol and N-Boc-Cys) with BMIE confirm general thiol reactivity. The BMIE adducts are shown to complex the divalent metal ions Cu ++ and Zn ++ in bidentate (N 2 ) and tridentate (N 2 S*) coordination geometries. Cysteine-targeted BMIE modification (>90% yield at pH 8.0) of a model protein, the S203C variant of carboxypeptidase G2 (CPG2), measured with ESI-MS, confirms its utility as a site-selective bioconjugation method. ICP-MS analysis confirms mono-metallation of the BMIE-modified CPG2 protein with Zn ++ , Cu ++ , and Co ++ . EPR characterization of the BMIE-modified CPG2 protein reveals the structural details of the site selective 1:1 BMIE-Cu ++ coordination and symmetric tetragonal geometry under physiological conditions and in the presence of various competing and exchangeable ligands (H 2 O/HO – , tris, and phenanthroline). An X-ray protein crystal structure of BMIE-modified CPG2-S203C demonstrates that the BMIE modification is minimally disruptive to the overall protein structure, including the carboxypeptidase active sites, although Zn ++ metalation could not be conclusively discerned at the resolution obtained. The carboxypeptidase catalytic activity of BMIE-modified CPG2-S203C was also assayed and found to be minimally affected. Finally, these features, combined with ease of attachment, define the new BMIE-based ligation as a versatile metalloprotein design tool, and enable future catalytic and structural applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

In-situ measurement and control of the tool-workpiece interface temperature during friction stir processing of 304/304L stainless steel

Friction stir processing of 304/304L stainless steel is an area of interest for repair of spent nuclear fuel canisters. To enable repair without canister deflection or fracture, it is necessary to define the limitations for the depth of the processing zone which will be critically dependent on the thermal history of the material. Here, this work provides the first direct measurement of the interface temperature for friction stir processing of steel. The measured temperature is in the range of 850–1050 °C which is 20–30 % higher than previously reported values. Notably, the peak temperature occurs at the pin tip which is attributed to a higher sticking fraction and subsequently higher strain rate near the tool axis of rotation. Furthermore, a clear correlation between the temperature, grain size, and hardness is established within a single weld nugget and across different processing conditions. In the future, this data may lead to improved process modelling through direct validation and allow for property optimization through direct microstructure control.

304 stainless steel↗
DOE OSTI2022

Livermore tomography tools: Accurate, fast, and flexible software for tomographic science

Livermore Tomography Tools (LTT) is a customizable scientific software package that enables a broad range of research and development efforts into computed tomography (CT). Here, it was developed to process x-ray and neutron CT data accurately and rapidly from raw detector counts to reconstructed volumes with the flexibility to handle many special cases. LTT fulfills long-term CT software goals to provide quantitatively accurate results reported in physical units (e.g., mm -1 or cm -1 ) while exploiting all available computational advantages to maximize speed. Written in C/C++ with support for multiple CPUs and GPUs, LTT runs on many computing platforms (Linux/Unix, Windows, and Mac; laptops to supercomputers). As a result, LTT can:process data acquired from various custom-built and commercially available CT scanners, model and simulate x-ray and neutron interactions to encourage algorithm prototyping, and allow for rapid insertion of the latest algorithms.We describe LTT’s software architecture, user interfaces, and its 88 algorithms (as of this writing) for pre-processing, reconstruction, post-processing, and simulation that support many scanner geometries (parallel-, fan-, cone-beam, and custom). Several applications are presented that illustrate LTT’s accuracy, speed, and flexibility relative to other solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simulations and analysis tools for charge-exchange (d, 2 He) reactions in inverse kinematics with the AT-TPC

Charge-exchange (d, 2 He) reactions in inverse kinematics at intermediate energies are a very promising method to investigate the Gamow–Teller transition strength in unstable nuclei. A simulation and analysis software based on the attpcroot package was developed to study this type of reactions with the active-target time projection chamber (AT-TPC). The simulation routines provide a realistic detector response that can be used to understand and benchmark experimental data. Analysis tools and correction routines can be developed and tested from simulations in ATTPCROOT , because they are processed in the same way as the real data. In particular, we study the feasibility of using coincidences with beam-like particles to unambiguously identify the (d, 2 He) reaction channel, and to develop a kinematic fitting routine for future applications. More technically, the impact of space-charge effects in the track reconstruction, and a possible correction method are investigated in detail. Finally, this analysis and simulation package constitutes an essential part of the software development for the fast-beams program with the AT-TPC.

(d,2He)↗
DOE OSTI2023

An integrated online radioassay data storage and analytics tool for nEXO

Large-scale low-background detectors are increasingly used in rare-event searches as experimental collaborations push for enhanced sensitivity. However, building such detectors, in practice, creates an abundance of radioassay data especially during the conceptual phase of an experiment when hundreds of materials are screened for radiopurity. A tool is needed to manage and make use of the radioassay screening data to quantitatively assess detector design options. We have developed a Materials Database Application for the nEXO experiment to serve this purpose. Furthermore, this paper describes this database application, explains how it functions, and discusses how it streamlines the design of the experiment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

$\mathrm{REX}$: An analytical tool for reactor operating envelope expansion through fuel-clad thermo-mechanics

Here REX, an analytical reactor design tool for the identification and expansion of reactor operating envelopes, is introduced and detailed. Written in MATLAB, REX takes core geometries and axially discretized detector and depletion output from the Serpent neutron transport code and performs full-core, pin-specific thermal-hydraulic and thermo-mechanical calculations. REX identifies the operating envelopes of advanced, solid-fuel nuclear reactors on the basis of their fuel-cladding, fuel-gas, and coolant-cladding interfacial thermo-mechanics. It iteratively pushes coolant inlet temperatures and modifies fuel pin geometries to induce mechanical failure in their original cladding materials at the fullest extent of their fuel cycle lengths and permissible coolant inlet temperatures. It then attempts to expand their operating envelopes by determining the mechanical responses of alternative cladding materials under the same geometric conditions. The result of the REX calculation sequence is a set of 5-D variables describing the temperatures, pressures, geometries, and mechanics of the core as functions of assembly, fuel pin, axial zone, depletion step, and coolant inlet temperature for each candidate cladding material with the limiting fuel pin geometry for the original material.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

PCAfold 2.0—Novel tools and algorithms for low-dimensional manifold assessment and optimization

We describe an update to our open-source Python package, PCAfold, designed to help researchers generate, analyze and improve low-dimensional data manifolds. In the current version, PCAfold 2.0, we introduce novel tools and algorithms for assessing and optimizing low-dimensional manifolds. This includes a method that generates a “map” of local feature sizes that can help pinpoint researchers to problematic regions on a manifold. We introduce a novel cost function that characterizes the quality of a manifold topology with a single number. We develop two algorithms for feature selection based on principal component analysis (PCA) that use the cost function as an objective function to minimize. We introduce a quantity of interest (QoI)-aware dimensionality reduction strategy where data projections are computed using an artificial neural network and are directly optimized towards representing various projection-independent and projection-dependent QoIs. We also introduce an implementation of partition of unity networks (POUnets) for efficient reconstruction of QoIs from low-dimensional manifolds based on combining neural network classification with localized polynomial regression. Our software can be broadly applicable in all domains of science and engineering that aim to reduce data dimensionality, as well as in the fundamental research on representation learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Hand me the franchise agreement: municipalities add another policy tool to their clean energy toolbox

A growing list of the more than 20,000 municipalities in the United States are considering pathways to achieve renewable energy goals. One emerging trend is for municipalities to incorporate energy objectives into their franchise agreements with an electric service provider. Franchise agreements are contracts between municipalities and utilities that grant the utility authority to serve customers in the municipality. In some cases, municipalities have negotiated renewable energy objectives into these agreements. It is still unclear how many municipalities have exercised this authority and to what effect. From a national dataset of 3500 franchise agreements, we selected five cities that adopted renewable energy or energy efficiency objectives into or alongside their franchise agreements for deeper analysis: Chicago, Illinois; Denver, Colorado; Sarasota, Florida; Minneapolis, Minnesota; and Salt Lake City, Utah. We generated seven key takeaways for other cities considering this pathway to achieve their energy objectives. In summary, municipalities can leverage franchise negotiations to pursue both modest and ambitious clean energy goals (i.e. 100% renewable electricity). This study provides municipalities with critical insight on how they can use this potentially formidable tool to achieve their own energy objectives.

14 SOLAR ENERGY↗
DOE OSTI2021

The bioprocess TEA calculator: An online technoeconomic analysis tool to evaluate the commercial competitiveness of potential bioprocesses

Techno-economic analysis connects R&D, engineering, and business. By linking process parameters to financial metrics, it allows researchers to understand the factors controlling the potential success of their technologies. In particular, metabolic and bioprocess engineering, as disciplines, are aimed at engineering cells to synthesize products with an ultimate goal of commercial deployment. As a result it is critical to be able to understand the potential impact of strain engineering strategies and lab scale results on commercial potential. To date, while numerous techno-economic models have been developed for a wide variety of bioprocesses, they have either required process engineering expertise to adapt and/or use or do not directly connect financial outcomes to potential strain engineering results. Despite the clear value of techno-economic analysis, these challenges have made it inaccessible to many researchers. Furthermore, the tool, currently focused on aerobic fermentation processes, can be used to understand the impact of fermentation level metrics on the commercial potential of a bioprocess for the production of a wide variety of organic molecules. Using the calculator, I review the commercially relevant targets for an aerobic bioprocess for the production of diethyl malonate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Microkinetic Modeling: A Tool for Rational Catalyst Design

The design of heterogeneous catalysts relies on understanding the fundamental surface kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help the researcher in streamlining the process of catalyst design. Microkinetic modeling is used to identify critical reaction intermediates and rate-determining elementary reactions, thereby providing vital information for designing an improved catalyst. In this review, we summarize general procedures for developing microkinetic models using reaction kinetics parameters obtained from experimental data, theoretical correlations, and quantum chemical calculations. We examine the methods required to ensure the thermodynamic consistency of the microkinetic model. We describe procedures required for parameter adjustments to account for the heterogeneity of the catalyst and the inherent errors in parameter estimation. We discuss the analysis of microkinetic models to determine the rate determining reactions using the degree of rate control and reversibility of each elementary reaction. We introduce incorporation of Brønsted–Evans–Polanyi relations and scaling relations in microkinetic models and the effects of these relations on catalytic performance and formation of volcano curves. We review the analysis of reaction schemes in terms of the maximum rate of elementary reactions, and we outline a procedure to identify kinetically significant transition states and adsorbed intermediates. Here, we explore the application of generalized rate expressions for the prediction of optimal binding energies of important surface intermediates and to estimate the extent of potential rate improvement. We also explore the application of microkinetic modeling in homogeneous catalysis, electro-catalysis, and transient reaction kinetics. We conclude by highlighting the challenges and opportunities in the application of microkinetic modeling for catalyst design.

42 ENGINEERING↗
DOE OSTI2020

Tools and Incentives for Implementing Codes of Ethics to Help Prevent the Reemergence of Chemical Weapons

Since the entry into force of the Chemical Weapons Convention (CWC) and the establishment of the Organisation for Prohibition of Chemical Weapons (OPCW) in 1997, 96% of the world’s declared stockpile, comprising 72,305 metric tons of chemical warfare agents have been destroyed. Despite this notable progress, the convergence of chemistry and biology brings new challenges to preventing chemical weapons production, as the technical capability to manipulate the chemistry of microorganisms has diffused beyond the chemical industry and academic research communities. The development and voluntary adoption by chemical practitioners around the world of ethical codes or guidelines, such as The Hague Ethical Guidelines and the Global Chemists’ Code of Ethics (GCCE) , are important steps in strengthening international nonproliferation efforts through their potential to impact the intent of the individual by normalizing ethical behavior. However, the simple act of adopting a code does not guarantee ethical behavior. Care must be taken to ensure those adopting the code understand specifically the behavior being asked of them, and they must be given ample opportunities to practice exercising those behaviors in low-risk situations and encouragement to keep trying when they fail. Furthermore, in small-to-medium chemical companies, concerns that adopting such measures could negatively impact profit margins may dissuade some business owners from voluntarily adopting ethical codes, while a country’s decision makers may not prioritize establishment of new regulatory mechanisms that could address some of these concerns. In this paper, factors that may positively influence a chemical company’s decision to adopt ethical guidelines, such as integration of social sustainability elements into frameworks and approaches to maintain social legitimacy in the eyes of the broader community, are explored. Voluntary adoption of ethical codes gives teeth to arms control regimes. By encouraging chemical companies to become engaged in the community around them and providing easy-to-use tools like scenario-based E-learning to enable remote engagement and facilitate understanding of the principles undergirding the GCCE, they actively participate in making the world a better place and minimizing the potential for reemergence of chemical weapons.

Small Chemical Companies, Codes of Ethics, E-learn↗
DOE OSTI2025

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗
DOE OSTI2021

A Preprocessing Tool for Enhanced Ion Mobility–Mass Spectrometry-Based Omics Workflows

The ability to improve the data quality of ion mobility–mass spectrometry (IM-MS) measurements is of great importance for enabling modular and efficient computational workflows and gaining better qualitative and quantitative insights from complex biological and environmental samples. We developed the PNNL PreProcessor, a standalone and user-friendly software housing various algorithmic implementations to generate new MS-files with enhanced signal quality and in the same instrument format. Different experimental approaches are supported for IM-MS based on Drift-Tube (DT) and Structures for Lossless Ion Manipulations (SLIM), including liquid chromatography (LC) and infusion analyses. The algorithms extend the dynamic range of the detection system, while reducing file sizes for faster and memory-efficient downstream processing. Specifically, multidimensional smoothing improves peak shapes of poorly defined low-abundance signals, and saturation repair reconstructs the intensity profile of high-abundance peaks from various analyte types. Further, other functionalities are data compression and interpolation, IM demultiplexing, noise filtering by low intensity threshold and spike removal, and exporting of acquisition metadata. Several advantages of the tool are illustrated, including an increase of 19.4% in lipid annotations and a two-times faster processing of LC-DT IM-MS data-independent acquisition spectra from a complex lipid extract of a standard human plasma sample. The software is freely available at https://omics.pnl.gov/software/pnnl-preprocessor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Protein–Protein Interaction Networks Derived from Classical and Machine Learning-Based Natural Language Processing Tools

The study of protein-protein interactions (PPIs) provides insight into various biological mechanisms, including the binding of antibodies to antigens, enzymes to inhibitors or promoters, and receptors to ligands. Recent studies of PPIs have led to significant biological breakthroughs. For example, the study of PPIs involved in the human:SARS-CoV-2 viral infection mechanism aided in the development of the SARS-CoV-2 vaccines. Though several databases exist for the manual curation of PPI networks, text mining methods have been routinely demonstrated as useful alternatives for newly studied or understudied species where databases are incomplete. Here, the relationship extraction (RE) performance of several open-source classical text processing, machine learning (ML)-based natural language processing (NLP), and large language model (LLM)-based NLP tools were compared. Overall, our results indicated that networks derived from classical methods tend to have high true positive rates at the expense of having overconnected-networks, ML-based NLP methods have lower true positive rates but networks with the closest structures to the target network, and LLM-based NLP methods tend to exist in-between the two other approaches, with variable performances. Finally, the selection of a specific NLP approach should be tied to the needs of a study and text availability, as models varied in performance due to the amount of text provided.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Single-Particle Spectroscopy as a Versatile Tool to Explore Lower-Dimensional Structures of Inorganic Perovskites

The remarkable defect tolerant nature of inorganic cesium halide perovskites leading to near unity photoluminescence (PL) quantum yield (QY) and narrow emission linewidth across the entire visible spectrum, have provided a tantalizing platform for a development of a plethora of light-emitting applications. Recently, lower dimensional (2D, 1D, and 0D) perovskites have attracted further attention due to the enhanced thermal, photo and chemical stability as compared to their three-dimensional (3D) analogues. Combination of the external size quantization and internal octahedral organization provides a unique opportunity to study and harness “multidimensional” electronic properties engineered both on atomic scale and the nanoscale. However, crucial research to understand the elementary charge carrier dynamics in lower dimensional perovskites lags far behind the enormous effort to incorporate them into optoelectronic devices. In this Perspective, we provide a review of recent developments that focus on studies of the dynamics of excitonic complexes in Cs-based perovskite nanocrystals using single-particle time-resolved PL spectroscopy and photon correlation measurements. Single photon statistical studies not only offer the unprecedented level of detail to directly assess various recombination pathways but also provide insights into specifics of carrier’s localization. Further, we discuss the underlying physicochemical processes that govern PL emission and draw attention to a number of attributes within this class of the materials, especially lower-dimensional perovskites that may indicate the common origin of the PL emission, as well as provide a route map for the vast unexplored territories where single particle spectroscopy can be a powerful tool to unravel crucial information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Lithium–Sulfur Batteries: 3D Printed Tools and Assembly Techniques for Repeatable Lab-Scale Coin Cell Manufacturing

The coin cell form factor has become a standard in energy storage research owing to its relatively low cost, low quantity of requisite electroactive material, fast experimental turnover, and capability to generate publishable quality data. Coin cell assembly at the lab-scale requires precise manual alignment of the many internal components of a cell to yield a properly functioning device. Truly repeatable device assembly presents a significant challenge to the acquisition of reliable data. In this report, we present a three-dimensional (3D) printable design for a coin cell alignment device and describe techniques for a generalized workflow to achieve reproducible coin cell assembly of lithium-based batteries. Standardized assembly techniques using readily accessible, purpose-built tools were demonstrated for labscale production of lithium−sulfur (Li−S) coin cells. Li−S batteries fabricated using the alignment device as well as conductive adhesive incorporated workflows afforded coin cells with up to 35% reduction of assembly times, comparable or better functional cell yields, and improved electrochemical device performance with more consistent and up to 150 mAh/g higher average discharge capacities coupled with Coulombic efficiency increases of up to 2.0% over manually aligned cell assembly techniques.

Batteries↗