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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

Designing water uptake Although the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikel et al . used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-organic framework MOF-303 at different water loadings (see the Perspective by Öhrström and Amombo Noa). They used this information on the water molecule adsorption sequence to modify the linkers of this MOF and control the water-harvesting properties from humid air for different temperature regimes. —PDS

Science & Technology - Other Topics↗
DOE OSTI2020

A new genus and species of mud crab (Crustacea, Brachyura, Panopeidae) from shoreline waters of the western Gulf of Mexico

Several specimens of a small panopeid crab from coastal waters of the western Gulf of Mexico were long suspected to represent an undescribed species and are herein designated as representatives of a new genus. While the originally collected specimens from over four decades ago were not of gene-sequence quality, later collections from the same locality produced materials that yielded sequence data for inclusion in molecular phylogenetic studies. Building on results of those analyses, the present taxonomic description draws upon morphology to support the description of a unique species in which especially the male first gonopods differ from those of all other described panopeid genera. To date, the species remains known from only two western Gulf of Mexico sites, both of which are wave-washed intertidal rocky habitats where substrates are heavily burrowed by boring bivalves and sipunculans. While we cannot exclude the possibility that the species was introduced, recurrent collections show its populations to be at very least persistent, the species most likely being a long-overlooked among a confusing hard-substrate assemblage of small panopeid crabs.

Zoology↗
DOE OSTI2021

Omics-Lethal Human Viruses, Influenza A Experiment ICL105

The purpose of this experiment was to evaluate the host epigenetic response to Influenza A (H5N1) viral infection from human lung adenocarcinoma cells (Calu-3) high throughput sequencing (ChIP-Seq) sample data. Host-associated viral downloads contain one or more primary host-pathogen experimental study metadata design workbooks (supporting metadata only).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Omics-Lethal Human Viruses, Influenza A Experiment ICL106

The purpose of this experiment was to evaluate the human host epigenetic response to Influenza A H5N1 virus and MERS-CoV viral infection from human lung adenocarcinoma cell (Calu-3) high throughput sequencing (MeDIP-Seq) sample data. Host-associated viral downloads contain one or more primary host-pathogen experimental study metadata design workbooks (supporting metadata only).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Reinforcement learning pulses for transmon qubit entangling gates

The utility of a quantum computer is highly dependent on the ability to reliably perform accurate quantum logic operations. For finding optimal control solutions, it is of particular interest to explore model-free approaches, since their quality is not constrained by the limited accuracy of theoretical models for the quantum processor—in contrast to many established gate implementation strategies. In this work, we utilize a continuous control reinforcement learning algorithm to design entangling two-qubit gates for superconducting qubits; specifically, our agent constructs cross-resonance and CNOT gates without any prior information about the physical system. Using a simulated environment of fixed-frequency fixed-coupling transmon qubits, we demonstrate the capability to generate novel pulse sequences that outperform the standard cross-resonance gates in both fidelity and gate duration, while maintaining a comparable susceptibility to stochastic unitary noise. We further showcase an augmentation in training and input information that allows our agent to adapt its pulse design abilities to drifting hardware characteristics, importantly, with little to no additional optimization. Our results exhibit clearly the advantages of unbiased adaptive-feedback learning-based optimization methods for transmon gate design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Real-time PCR assays that detect genes for botulinum neurotoxin A–G subtypes

The role of Real-Time PCR assays for surveillance and rapid screening for pathogens is garnering more and more attention because of its versatility and ease of adoption. The goal of this study was to design, test, and evaluate Real-Time TaqMan PCR assays for the detection of botulinum neurotoxin (bont/A-G) genes from currently recognized BoNT subtypes. Assays were computationally designed and then laboratory tested for sensitivity and specificity using DNA preparations containing bont genes from 82 target toxin subtypes, including nine bivalent toxin types; 31 strains representing other clostridial species; and an extensive panel that consisted of DNA from a diverse set of prokaryotic (bacterial) and eukaryotic (fungal, protozoan, plant, and animal) species. In addition to laboratory testing, the assays were computationally evaluated using in silico analysis for their ability to detect bont gene sequences from recently identified toxin subtypes. Seventeen specific assays (two for each of the bont/C, bont/D, bont/E, and bont/G subtypes and three for each of the bont/A, bont/B, and bont/F subtypes) were designed and evaluated for their ability to detect bont genes encoding multiple subtypes from all seven serotypes. These assays could provide an additional tool for the detection of botulinum neurotoxins in clinical, environmental and food samples that can complement other existing methods used in clinical diagnostics, regulatory, public health, and research laboratories.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Enhanced polymorph metastability drives glycine nucleation in aqueous salt solutions

Crystal nucleation from aqueous solutions influences countless geological, biochemical, astrophysical, environmental, and materials science–related phenomena, including ice formation, the manufacturing of active pharmaceutical ingredients, development of diseases such as Alzheimer’s and the origin of life itself. Understanding and controlling nucleation is essential for designing materials with specific properties, developing strategies to inhibit or promote crystallization in various contexts and preventing pathological aggregation in neurodegenerative diseases. Similar to the protein structure prediction problem—where a single amino acid sequence can in theory adopt one most stable conformation but in practice may sample multiple competing conformations—crystal nucleation faces a parallel challenge: the same chemical species can form diverse polymorphs under different environmental conditions (e.g., temperature, pressure, solvent). Each polymorph presents its own set of physical and chemical properties, highlighting the importance of understanding and controlling polymorph selection in fields ranging from pharmaceuticals to materials design. Despite advances in experimental and computational methods for studying phase transitions and polymorph stability, nucleation remains challenging due to its nanoscale nature. Furthermore, in practical settings, salts and impurities can further influence crystal nucleation in diverse contexts, from scaling in pipelines and desalination plants to the durability of concrete and the efficiency of battery materials. This can lead to the formation of polymorphs that may differ from the most stable phase in pure solutions. Or, even though the final structure might appear same irrespective of whether the environment contained impurities or not, the mechanism through which it was formed might be completely different and not intuitive.

Wang, Ruiyu [University of Maryland, College Park,↗
DOE OSTI2023

SCALE depletion capabilities for molten salt reactors and other liquid-fueled systems

Nuclear reactor systems that use fuel dissolved in a liquid have the potential for enhanced safety characteristics, improved fuel-cycle outcomes, and more efficient isotope-production configurations. In these reactor systems, the fueled liquid may simultaneously undergo irradiation, physical and chemical removal processes, and fueling. The modeling and simulation of this transmutation and decay with material additions and removals is an ongoing research area. An accurate simulation tool is critical to the reactor and fuel-cycle design, reactor deployment, and source-term characterization for these advanced reactor systems. The work described herein involved implementing, testing, and applying the capability to perform reactor physics simulations within the Oak Ridge National Laboratory-developed SCALE suite for nuclear systems analyses and design, leveraging much of its pedigree in quality-assurance and reactor-analysis capabilities. The functionalities to simulate irradiation with material feeds and removals had been added in ORIGEN, and the TRITON reactor physics sequence was extended to calculate the total removed material and track external nonirradiated mixtures to estimate separate processing or waste streams. Results from these capabilities align with analytical expectations obtained from ORIGEN for simplified test cases and with expectations for a molten salt reactor application. This implementation, available with the SCALE 6.3 release, provides for a more efficient and accurate material accountability methodology, allowing for the characterization, design, and analysis of the complete isotopic material inventory of advanced liquid-fueled systems for a variety of applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Peptoid-based hierarchically-structured biomimetic nanomaterials: Synthesis, characterization and applications

Peptoids (or poly-N-substituted glycines) is a promising class of bioinspired sequence-defined polymers due to their highly efficient synthesis, high chemical stability, enzyme hydrolysis resistance, and biocompatibility. By tuning the side chain chemistry of peptoids, it allows for a precise control over sequences and achieving a large side-chain diversity. Due to these unique features, in the last several years, many amphiphilic peptoids were designed as highly tunable building blocks for the preparation of biomimetic nanomaterials with well-defined hierarchical structures and desired functionalities. In this paper, we provide an overview of the recent achievements in this area by dividing them into the following three aspects. First, mica- and silica-templated peptoid self-assembly was summarized. Here, the presence of inorganic substrates provides the guarantee of investigating their self-assembly mechanisms and interactions between peptoids and substrates using nanoscale characterization techniques, particularly in situ atomic force spectroscopy (AFM) and AFM-based dynamic force spectroscopy (AFM-DFS). Second, solution-phase self-assembly of peptoids into nanotubes and nanosheets was presented, as well as their self-repair properties. Third, the applications of peptoid based nanomaterials were outlined, including the construction of catalytic nanomaterials as a template and cytosolic delivery as cargoes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Random heteropolymers as enzyme mimics

Despite successes in replicating the primary–secondary–tertiary structure hierarchy of protein, it remains elusive to synthetically materialize protein functions that are deeply rooted in their chemical, structural and dynamic heterogeneities. We propose that for polymers with backbone chemistries different from that of proteins, programming spatial and temporal projections of sidechains at the segmental level can be effective in replicating protein behaviours; and leveraging the rotational freedom of polymer can mitigate deficiencies in monomeric sequence specificity and achieve behaviour uniformity at the ensemble level. Here, guided by the active site analysis of about 1,300 metalloproteins, we design random heteropolymers (RHPs) as enzyme mimics based on one-pot synthesis. We introduce key monomers as the equivalents of the functional residues of protein and statistically modulate the chemical characteristics of key monomer-containing segments, such as segmental hydrophobicity. The resultant RHPs form pseudo-active sites that provide key monomers with protein-like microenvironments, co-localize substrates with catalytic or cofactor-binding sidechains and catalyse reactions such as oxidation and cyclization of citronellal with isopulegol/menthoglycol selectivity. This RHP design led to enzyme-like materials that can retain catalytic activity under non-biological conditions, are compatible with scalable processing and have expanded substrate scope, including environmentally long-lasting antibiotic tetracycline.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CasPEDIA Database: a functional classification system for class 2 CRISPR-Cas enzymes

Abstract CRISPR-Cas enzymes enable RNA-guided bacterial immunity and are widely used for biotechnological applications including genome editing. In particular, the Class 2 CRISPR-associated enzymes (Cas9, Cas12 and Cas13 families), have been deployed for numerous research, clinical and agricultural applications. However, the immense genetic and biochemical diversity of these proteins in the public domain poses a barrier for researchers seeking to leverage their activities. We present CasPEDIA (http://caspedia.org), the Cas Protein Effector Database of Information and Assessment, a curated encyclopedia that integrates enzymatic classification for hundreds of different Cas enzymes across 27 phylogenetic groups spanning the Cas9, Cas12 and Cas13 families, as well as evolutionarily related IscB and TnpB proteins. All enzymes in CasPEDIA were annotated with a standard workflow based on their primary nuclease activity, target requirements and guide-RNA design constraints. Our functional classification scheme, CasID, is described alongside current phylogenetic classification, allowing users to search related orthologs by enzymatic function and sequence similarity. CasPEDIA is a comprehensive data portal that summarizes and contextualizes enzymatic properties of widely used Cas enzymes, equipping users with valuable resources to foster biotechnological development. CasPEDIA complements phylogenetic Cas nomenclature and enables researchers to leverage the multi-faceted nucleic-acid targeting rules of diverse Class 2 Cas enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Establishing Data Analysis Pipeline for Bulk ATAC-Seq Datasets

We developed an analysis pipeline for transposase-accessible chromatin sequencing (ATAC-Seq) data derived from bulk samples, which brings together publicly available R packages in addition to command-line tools designed for analysis of bulk ATAC-Seq data and can be run on any computer running a Linux-like operating system such as Ubuntu or Apple OSX.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Microreactor Assembly Transportation Cask Model Description for Criticality Safety Validation Basis Assessment (Rev. 3)

Criticality safety analyses are completed on a transportation cask used for microreactor assembly shipment to provide an example of model and analysis to industry for reproducing this type of study on their microreactor fuel shipment. The fuel assembly considered is based on a gas-cooled microreactor (GC-MR), which utilizes HALEU fuel in the form of TRISO particles and utilizes various design options considered in industry designs. Various versions of this GC-MR assembly were studied, with and without YH 2 moderator, providing similar conclusions. The shipment cask design is revised based on an existing ES-3100 design, developed by Y-12 for the transport of highly enriched uranium (HEU), but is enlarged to hold the GC-MR fuel assembly. Criticality safety analysis for the cask/GC-MR fuel assembly package was performed using the CSAS6 sequence of SCALE6.3.2, utilizing the ENDF/B-VII.1 based continuous energy neutron library, and the analysis strictly follows the guideline from NRC reference reports. Different scenarios, e.g. normal operation, undamaged cask with water flooded, damaged cask with optimal water moderation, have been analyzed and it could be concluded the package would always have a large margin of subcriticality even packed in an infinite array. Sensitivity and similarity analyses are also performed using the TSUNAMI sequence of SCALE6.3.2, and the similarity analysis uses all the experiments from the ICSBEP Handbook with Highly Enriched Uranium (HEU), Intermediate and Mixed Enriched Uranium (IEU) and Low Enriched Uranium (LEU) systems, together with additional ones that are sponsored by the DNCSH program, and selected IRPhEP experiments using TRISO fuel and graphite moderator. These similarity analyses indicate that the dry nominal design has no similar benchmark experiments (ck values greater than 0.8), which may become problematic if more assemblies are shipped together (or a fully loaded core is shipped) and margin to criticality is reduced. However, the cask models with flooded assemblies exhibited similarities to many experiments with c k values greater than 0.8.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Robust, versatile DNA FISH probes for chromosome-specific repeats in Caenorhabditis elegans and Pristionchus pacificus

Repetitive DNA sequences are useful targets for chromosomal fluorescence in situ hybridization. We analyzed recent genome assemblies of Caenorhabditis elegans and Pristionchus pacificus to identify tandem repeats with a unique genomic localization. Based on these findings, we designed and validated sets of oligonucleotide probes for each species targeting at least 1 locus per chromosome. These probes yielded reliable fluorescent signals in different tissues and can easily be combined with the immunolocalization of cellular proteins. Synthesis and labeling of these probes are highly cost-effective and require no hands-on labor. The methods presented here can be easily applied in other model and nonmodel organisms with a sequenced genome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Identification and Characterization of ten Escherichia coli Strains Encoding Novel Shiga Toxin 2 Subtypes, Stx2n as Well as Stx2j, Stx2m, and Stx2o, in the United States

The sharing of genome sequences in online data repositories allows for large scale analyses of specific genes or gene families. This can result in the detection of novel gene subtypes as well as the development of improved detection methods. Here, we used publicly available WGS data to detect a novel Stx subtype, Stx2n in two clinical E. coli strains isolated in the USA. During this process, additional Stx2 subtypes were detected; six Stx2j, one Stx2m strain, and one Stx2o, were all analyzed for variability from the originally described subtypes. Complete genome sequences were assembled from short- or long-read sequencing and analyzed for serotype, and ST types. The WGS data from Stx2n- and Stx2o-producing STEC strains were further analyzed for virulence genes pro-phage analysis and phage insertion sites. Nucleotide and amino acid maximum parsimony trees showed expected clustering of the previously described subtypes and a clear separation of the novel Stx2n subtype. WGS data were used to design OMNI PCR primers for the detection of all known stx1 (283 bp amplicon), stx2 (400 bp amplicon), intimin encoded by eae (221 bp amplicon), and stx2f (438 bp amplicon) subtypes. These primers were tested in three different laboratories, using standard reference strains. An analysis of the complete genome sequence showed variability in serogroup, virulence genes, and ST type, and Stx2 pro-phages showed variability in size, gene composition, and phage insertion sites. The strains with Stx2j, Stx2m, Stx2n, and Stx2o showed toxicity to Vero cells. Stx2j carrying strain, 2012C-4221, was induced when grown with sub-inhibitory concentrations of ciprofloxacin, and toxicity was detected. Taken together, these data highlight the need to reinforce genomic surveillance to identify the emergence of potential new Stx2 or Stx1 variants. The importance of this surveillance has a paramount impact on public health. Per our description in this study, we suggest that 2017C-4317 be designated as the Stx2n type-strain.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structures of respiratory syncytial virus G bound to broadly reactive antibodies provide insights into vaccine design

Abstract Respiratory syncytial virus (RSV) is a leading cause of severe lower respiratory tract disease in infants and older adults. The attachment glycoprotein (RSV G) binds to the chemokine receptor CX3CR1 to promote viral entry and modulate host immunity. Antibodies against RSV G are a known correlate of protection. Previously, several broadly reactive, high-affinity anti-RSV G human monoclonal antibodies were isolated from RSV-exposed individuals and were shown to be protective in vitro and in vivo. Here, we determined the structures of three of these antibodies in complex with RSV G and defined distinct conformational epitopes comprised of highly conserved RSV G residues. Binding competition and structural studies demonstrated that this highly conserved region displays two non-overlapping antigenic sites. Analyses of anti-RSV G antibody sequences reveal that antigenic site flexibility may promote the elicitation of diverse antibody germlines. Together, these findings provide a foundation for next-generation RSV prophylactics, and they expand concepts in vaccine design for the elicitation of germline lineage-diverse, broadly reactive, high-affinity antibodies.

Science & Technology - Other Topics↗
DOE OSTI1996

Nuclear Safety [Vol. 37, No. 1, January-March 1996]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 A Decision Support System for Maintenance Management of a Boiling-Water Reactor Power Plant, J. H. Shen, A. Ray, and S. Levine; ACCIDENT ANALYSIS: 12 On Prediction of the Ignition Potential of Uranium Metal and Hydride, M. Epstein, W. Luangdilok, M. G. Plys, and H. K. Fauske; 26 An Overview of the Primary Parameters and Methods for Determining Condensation Heat Transfer to Containment Structures, J. Green and K. Almenas; DESIGN FEATURES: 49 Modem Tornado Design of Nuclear and Other Potentially Hazardous Facilities, J. D. Stevenson and Y. Zaho; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 73 1994 Accident Sequence Precursor Program Results, R. J. Belles, J. W. Cletcher, D. A. Copinger, B. W. Dolan, J. W. Minarick, and P. D. O'Reilly; ANNOUNCEMENTS: 93 American Institute of Chemical Engineers (AlChE) Spring 1997 National Meeting; 94 European Safety and Reliability Association International Conference on Safety and Reliability ESREL ’97; 95 Criticality Safety Challenges in the Next Decade; 96 21st International Symposium on the Scientific Basis for Nuclear Waste Management; 84 The Authors; 88 Letter to the Editor; 90 Indexes to Nuclear Safety, Volume 36.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Pendant Group Modifications Provide Graft Copolymer Silicones with Exceptionally Broad Thermomechanical Properties

Graft copolymers offer a versatile platform for the design of self-assembling materials; however, simple strategies for precisely and independently controlling the thermomechanical and morphological properties of graft copolymers remain elusive. Here, using a library of 92 polynorbornene-graft-polydimethylsiloxane (PDMS) copolymers, we discover a versatile backbone-pendant sequence-control strategy that addresses this challenge. Small structural variations of pendant groups, e.g., cyclohexyl versus n-hexyl, of small-molecule comonomers have dramatic impacts on order-to-disorder transitions, glass transitions, mechanical properties, and morphologies of statistical and block silicone-based graft copolymers, providing an exceptionally broad palette of designable materials properties. For example, statistical graft copolymers with high PDMS volume fractions yielded unbridged body-centered cubic morphologies that behaved as soft plastic crystals. By contrast, lamellae-forming graft copolymers provided robust, yet reprocessable silicone thermoplastics (TPs) with transition temperatures spanning over 160 °C and elastic moduli as high as 150 MPa despite being both unentangled and un-cross-linked. Altogether, this study reveals a new pendant-group-mediated self-assembly strategy that simplifies graft copolymer synthesis and enables access to a diverse family of silicone-based materials, setting the stage for the broader development of self-assembling materials with tailored performance specifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗