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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bayesian Inference of State-Level COVID-19 Basic Reproduction Numbers across the United States

Although many persons in the United States have acquired immunity to COVID-19, either through vaccination or infection with SARS-CoV-2, COVID-19 will pose an ongoing threat to non-immune persons so long as disease transmission continues. We can estimate when sustained disease transmission will end in a population by calculating the population-specific basic reproduction number ℛ0, the expected number of secondary cases generated by an infected person in the absence of any interventions. The value of ℛ0 relates to a herd immunity threshold (HIT), which is given by 1−1/ℛ0. When the immune fraction of a population exceeds this threshold, sustained disease transmission becomes exponentially unlikely (barring mutations allowing SARS-CoV-2 to escape immunity). Here, we report state-level ℛ0 estimates obtained using Bayesian inference. Maximum a posteriori estimates range from 7.1 for New Jersey to 2.3 for Wyoming, indicating that disease transmission varies considerably across states and that reaching herd immunity will be more difficult in some states than others. ℛ0 estimates were obtained from compartmental models via the next-generation matrix approach after each model was parameterized using regional daily confirmed case reports of COVID-19 from 21 January 2020 to 21 June 2020. Our ℛ0 estimates characterize the infectiousness of ancestral strains, but they can be used to determine HITs for a distinct, currently dominant circulating strain, such as SARS-CoV-2 variant Delta (lineage B.1.617.2), if the relative infectiousness of the strain can be ascertained. On the basis of Delta-adjusted HITs, vaccination data, and seroprevalence survey data, we found that no state had achieved herd immunity as of 20 September 2021.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Working With Your Utility Series: Interconnection Basics

This training provided information on interconnection basics for federal agencies developing distributed energy projects. Considerations covered included: Understanding interconnection processes and timelines, interconnection siting considerations, technology-specific interconnection issues, and interconnect agreements. This webinar is the first in a multi-part series on working with electric utilities to develop distributed energy projects on federal sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bifunctional Metal‐Organic Nanoballs Featuring Lewis Acidic and Basic Sites as a New Platform for One‐Pot Tandem Catalysis

Abstract The design and synthesis of polyhedra using coordination‐driven self‐assembly has been an intriguing research area for synthetic chemists. Metal‐organic polyhedra are a class of intricate molecular architectures that have garnered significant attention in the literature due to their diverse structures and potential applications. Hereby, we reportCu‐MOP, a bifunctional metal‐organic cuboctahedra built using 2,6‐dimethylpyridine‐3,5‐dicarboxylic acid and copper acetate at room temperature. The presence of both Lewis basic pyridine groups and Lewis acidic copper sites imparts catalytic activity to Cu‐MOP for the tandem one‐pot deacetalization‐Knoevenagel/Henry reactions. The effect of solvent system and time duration on the yields of the reactions was studied, and the results illustrate the promising potential of these metal‐organic cuboctahedra, also known as nanoballs for applications in catalysis.

Chemistry↗
DOE OSTI2023

Changes in Distal Tibial Microarchitecture During Eight Weeks of U.S. Army Basic Combat Training Differ by Sex and Race

ABSTRACT Basic combat training (BCT) is a physically rigorous period at the beginning of a soldier's career that induces bone formation in the tibia. Race and sex are determinants of bone properties in young adults but their influences on changes in bone microarchitecture during BCT are unknown. The purpose of this work was to determine the influence of sex and race on changes in bone microarchitecture during BCT. Bone microarchitecture was assessed at the distal tibia via high‐resolution peripheral quantitative computed tomography at the beginning and end of 8 weeks of BCT in a multiracial cohort of trainees (552 female, 1053 male; mean ± standard deviation [SD] age = 20.7 ± 3.7 years) of which 25.4% self‐identified as black, 19.5% as race other than black or white (other races combined), and 55.1% as white. We used linear regression models to determine whether changes in bone microarchitecture due to BCT differed by race or sex, after adjusting for age, height, weight, physical activity, and tobacco use. We found that trabecular bone density (Tb.BMD), thickness (Tb.Th), and volume (Tb.BV/TV), as well as cortical BMD (Ct.BMD) and thickness (Ct.Th) increased following BCT in both sexes and across racial groups (+0.32% to +1.87%, all p < 0.01). Compared to males, females had greater increases in Tb.BMD (+1.87% versus +1.40%; p = 0.01) and Tb.Th (+0.87% versus +0.58%; p = 0.02), but smaller increases in Ct.BMD (+0.35% versus +0.61%; p < 0.01). Compared to black trainees, white trainees had greater increases in Tb.Th (+0.82% versus +0.61%; p = 0.03). Other races combined and white trainees had greater increases in Ct.BMD than black trainees (+0.56% and + 0.55% versus +0.32%; both p ≤ 0.01). Changes in distal tibial microarchitecture, consistent with adaptive bone formation, occur in trainees of all races and sexes, with modest differences by sex and race. Published 2023. This article is a U.S. Government work and is in the public domain in the USA. JBMR Plus published by Wiley Periodicals LLC on behalf of American Society for Bone and Mineral Research.

Hughes, Julie M.↗
DOE OSTI2022

The basics of quantum computing for chemists

The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a progress is approaching a state of more stagnant development. One of the most promising technological avenues for the continuing progress of quantum chemistry is the emerging quantum computing paradigm. This revolutionary proposal comes with several challenges, which span a wide array of disciplines. In chemistry, it implies, among other things, a need to reformulate some of its long established cornerstones in order to adjust to the operational demands and constraints of quantum computers. Due to its relatively recent emergence, much of quantum computing may still seem fairly nebulous and largely unknown to most chemists. It is in this context that here we review and illustrate the basic aspects of quantum information and their relation to quantum computing insofar as enabling simulations of quantum chemistry. As a result, we consider some of the most relevant developments in light of these aspects and discuss the current landscape when of relevance to quantum chemical simulations in quantum computers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and characterisation of alites from reduced basic oxygen furnace slags

Basic oxygen furnace slags (BOFS) are by-products of the steelmaking process. Several researchers have studied the production of Portland cement clinker and metallic iron from BOFS via a reductive treatment. }In this study, we applied a carbothermal reduction of BOFS in a technical-scale electric arc furnace and characterised the clinker-like products. Those clinker-like non-metallic products (NMPs) had a chemical and mineralogical composition comparable to clinker for ordinary Portland cement (OPC) and contained large elongated alite crystals as major component. The pure NMPs reacted more slowly and achieved a lower degree of hydration compared with commercial OPC. }If the reactivity of the products can be further increased by employing specific adaptations, it can be used as a full clinker substitute for OPC. Nevertheless, it is also an option to use the material without further modifications as a cement component or concrete addition, which contributes to the strength development in both cases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cost and life cycle analysis for deep CO 2 emissions reduction of steelmaking: Blast furnace-basic oxygen furnace and electric arc furnace technologies

Iron and steel manufacturing is the largest contributor to CO 2 emissions among heavy industries worldwide. This is mostly due to the use of coal in blast furnace-basic oxygen furnace (BF-BOF) process for virgin (primary) steel production. The electricity generation mix used in the electric arc furnace (EAF) process to recycle scrap steel also contributes to the CO 2 emission associated with secondary steel production. To decarbonize iron and steel sector, we investigated decarbonization options for BF-BOF and EAF processes, including energy efficiency, carbon capture and storage, and the use of clean energy sources, in various BF-BOF and EAF process configurations. Additionally, for each decarbonization approach, we evaluated the CO 2 reduction potential via life cycle analysis (LCA) and estimated the associated cost through techno-economic analysis (TEA). A typical U.S. BF-BOF for virgin steel production has a cradle-to-gate (CTG) CO 2 emissions of 1,990 kg/MT steel with a levelized cost of steel (LCOS) of $\$439$/MT steel, while a typical U.S. EAF process for secondary steel production in the United States has a CTG CO 2 emissions of 270 kg/MT steel with a LCOS of $\$365$/MT steel. Combining renewable energy sources and carbon capture, BF-BOF CTG CO 2 emissions can be reduced to 16 kg/MT steel, and EAF configurations can achieve similar deep reductions to reach 25 kg/MT steel. The corresponding LCOS with these decarbonization levels is estimated to increase to $\$542$/MT steel and $\$348$/MT steel, respectively. The estimated CO 2 avoidance costs vary from -$\$90$/MT CO 2 to $\$646$/MT CO 2 , depending on the various decarbonization technologies and energy prices.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Steric and Lewis Basicity Influence of the Second Coordination Sphere on Electrocatalytic CO 2 Reduction by Manganese Bipyridyl Complexes

This study aims to provide a greater insight into the balance between steric (bpy vs (Ph) 2 bpy vs mes 2 bpy ligands) and Lewis basic ((Ph) 2 bpy vs (MeOPh) 2 bpy vs (MeSPh) 2 bpy ligands) influence on the efficiencies of the protonation-first vs reduction-first CO 2 reduction mechanisms with [Mn I (R 2 bpy)(CO) 3 (CH 3 CN)] + precatalysts, and on their respective transition-state geometries/energies for rate-determining C–OH bond cleavage toward CO evolution. The presence of only modest steric bulk at the 6,6'-diphenyl-2,2'-bipyridyl ((Ph) 2 bpy) ligand has here allowed unique insight into the mechanism of catalyst activation and CO 2 binding by navigating a perfect medium between the nonsterically encumbered bpy-based and the highly sterically encumbered mes2bpy-based precatalysts. Cyclic voltammetry conducted in CO 2 -saturated electrolyte for the (Ph) 2 bpy-based precatalyst [2-CH 3 CN] + confirms that CO 2 binding occurs at the two-electron-reduced activated catalyst [2] – in the absence of an excess proton source, in contrast to prior assumptions that all manganese catalysts require a strong acid for CO 2 binding. This observation is supported by computed free energies of the parent–child reaction for [Mn–Mn] o dimer formation, where increased steric hindrance relative to the bpy-based precatalyst correlates with favorable CO 2 binding. A critical balance must be adhered to, however, as the absence of steric bulk in the bpy-based precatalyst [1-CH 3 CN] + maintains a lower overpotential than [2-CH 3 CN] + at the protonation-first pathway with comparable kinetic performance, whereas an ~2-fold greater TOF max is observed at its reduction-first pathway with an almost identical overpotential as [2-CH 3 CN] + . Notably, excessive steric bulk in the mes2bpy-based precatalyst [3-CH 3 CN] + results in increased activation free energies of the C–OH bond cleavage transition states for both the protonation-first and the reduction-first pathways relative to both [1-CH 3 CN] + and [2-CH 3 CN] + . In fact, [3-CH 3 CN] + requires a 1 V window beyond its onset potential to reach its peak catalytic current, which is in contrast to the narrower (<0.30 V) potential response window of the remaining catalysts here studied. Furthermore, voltammetry recorded under 1 atm of CO 2 with 2.8 M (5%) H 2 O establishes [2-CH 3 CN] + to have the lowest overpotential (η = 0.75 V) in the series here studied, attributed to its ability to lie “on the fence” when providing sufficient steric bulk to hinder (but not prevent) [Mn–Mn] o dimerization, while simultaneously having a limited steric impact on the free energy of activation for the rate-determining C–OH bond cleavage transition state. While the methoxyphenyl bpy-based precatalyst [4-CH 3 CN] + possesses an increased steric presence relative to [2-CH 3 CN] + , this is offset by its capacity to stabilize the C–OH bond cleavage transition states of both the protonation-first and the reduction-first pathways by facilitating second coordination sphere H-bonding stabilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Back to Basics: Lanthanide and Heavy Actinide Chelation at High pH by Niobium Polyoxometalates

Niobium polyoxometalates (Nb-POMs) form in alkaline media, which limits their use as ligands for acidic cations, particularly lanthanides and actinides. Metal-Nb-POM moieties have the potential for emergent and enhanced properties, based on strong complexation behavior and high stability of the resultant materials. Here, in this study, we probe interactions of lanthanides (Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , Dy 3+ ) and actinides (Am 3+ , Cm 3+ ) with a Nb-POM [Nb 6 O 19 ] 8– (Nb 6 ) in alkaline media. Nb 6 , the most charge-dense Nb-POM, enhances f-element luminescence emission by up to × 10 6 , via Nb-POM-mediated sensitization. Lengthened emission lifetimes correlate with the release of the metal-cation hydration sphere, replaced by multidentate Nb-POMs. The Nb 6 –Ln(An) complexes resist carbonate and phosphate displacement, and Nb 6 –Ln(An) complexation is retained upon isolation of the solids from solution. Electrospray ionization mass spectrometry (ESI-MS) and Raman spectroscopy both indicate the formation of the unprecedented Peacock–Weakley Nb-POM ([LnIII(Nb 5 O 18 ) 2 ] 19- ) in addition to simple Nb 6 –Ln coordination complexes. Luminescence emission spectra support the presence of simple Nb 6 –Ln coordination complexes. Small-angle X-ray scattering (SAXS) evidence the formation of Ln-Nb-POM aggregates. This foundational investigation highlights the potential of Nb-POMs as metal–ligands at basic pH, with value-added properties including scaffolding extended materials and controlling light absorption and emission.

organic↗
DOE OSTI2023

Surface Basic Site Effect on Boron-Promoted Platinum Catalysts for Dry Reforming of Methane

Platinum has been shown to be an active catalyst for the dry reforming of methane (DRM), which converts CO 2 and CH 4 into 2CO and 2H 2 (synthesis gases) that can further be processed to produce valuable chemical feedstocks. Catalytic activity is often improved by the addition of promoter atoms, which are typically transition metals or noble metals, such as PtNi and PtSn. Recently, boron has shown to be an effective and low-cost catalyst promoter. Pt/B/SiO 2 catalysts were prepared for DRM catalysis and compared with Pt/SiO 2 catalysts without boron promotion. Both catalysts had similar surface concentrations of platinum, but the catalytic activity at 750 °C after 14 h for boron-containing catalyst was very high, resulting in nearly 100% CO 2 conversion and a H 2 /CO ratio close to unity, compared to 12% CO 2 conversion and H 2 /CO of 0.35 for boron-free Pt/SiO 2 . The catalysts were investigated with X-ray absorption spectroscopy (XAS), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FTIR), and CO 2 temperature-programmed desorption (CO 2 -TPD) to identify the deactivating factors. It was determined that neither platinum nanoparticle sintering nor coking was a significant factor in catalyst deactivation; instead, boron had an effect on the reactive surface groups on the SiO 2 support. Finally, these surface groups, such as hydroxyls and surface basic sites, enhance the adsorption of CO 2 and potentially stabilize intermediate carbonate species, resulting in a high CO 2 conversion for boron-promoted platinum catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Modeling an S N 2 Reaction Mechanism for Hydrolysis of Siloxane Linkages with Density Functional Theory under Basic Conditions and Implications for Dissolution of Quartz

An extended silicate molecular cluster was used to perform density functional theory calculations to determine if an S N 2 mechanism, where OH – attacks a Q 1 Si coupled with Na + charge balancing an adjacent siloxane bridging O atom, could explain the observed energy of activation of quartz dissolution under basic conditions.

chemical calculations↗
DOE OSTI2024

A compact and portable gamma-ray spectrometer (GRASP) for inertial confinement fusion and basic science experiments

A compact and portable gamma-ray spectrometer has been designed to diagnose different components of the inertial confinement fusion-relevant γ-ray spectrum with energies between ∼3.7–17.9 MeV. The system is designed to be as compact as possible for convenient transportation and fielding in diagnostic ports on the OMEGA laser, the National Ignition Facility, and other photon-source facilities. The system consists of a conversion foil for Compton scattering in front of four magnetic spectrometer “arms,” each covering a different energy range and constructed out of cylindrical permanent magnet Halbach arrays. Monte Carlo simulations have been used to optimize and assess the performance of the conversion foil, and COSY INFINITY ion-optical simulations have been used to optimize the spectrometer magnets. The performance of the design is assessed for a simulated direct-drive γ-ray spectrum. Spanning its total γ-ray energy bandwidth and using a 1.7 mm thick boron conversion foil, the system’s total energy resolution and efficiency are ∼15.8%–4.5% and 5.4 × 10−7–3.7 × 10−7e−/γ, respectively, with room for improvement. Spectral γ-ray measurements will provide guidance to the inertial confinement fusion program toward achieving high-energy gain relevant to inertial fusion energy and enable new measurement capabilities for basic discovery science.

Instruments & Instrumentation↗
DOE OSTI2025

Targeted seed EMS mutagenesis reveals a basic helix–loop–helix transcription factor underlying male sterility in sorghum

Abstract Forward genetic screens of mutant populations are fundamental for functional genomics studies. However, isolating independent mutant alleles to molecularly identify causal genes is challenging in species recalcitrant to genetic manipulation. Here, we demonstrate that classic seed ethyl methanesulfonate (EMS) mutagenesis coupled with genome sequencing can overcome this limitation in sorghum. We used this method to generate new mutant alleles of sorghum MALE STERILE 8 (MS8) and identified the causal locus for the ms8 phenotype as Sobic.004G270900, which encodes the sorghum ortholog of maize bhlh122, a basic helix–loop–helix (bHLH) transcription factor required for male fertility in maize. Bulked segregant analysis mapped ms8-1 to a region on chromosome 4 containing Sobic.004G270900. Seeds from heterozygous MS8/ms8-1 plants were mutagenized and screened for chimeric inflorescences containing sectors with white, sterile anthers resembling the ms8-1 homozygous phenotype. DNA sequencing of sterile and fertile sectors from a single chimeric inflorescence revealed two mutations in Sobic.004G270900 within the sterile sector, but not the fertile sector. Isolation of this loss-of-function allele (ms8-2) established Sobic.004G270900 as the causative locus for male sterility in the ms8 mutant. We generated additional alleles of MS8 in a different genetic background using CRISPR/Cas9-based gene editing, where deletions in Sobic.004G270900 also resulted in male sterility. Our work identified a gene underlying male sterility in sorghum and provides a novel and straightforward genetic tool for researchers who lack access to advanced transformation facilities to validate gene candidates. Unlike gene editing, no prior knowledge of candidate genes is required for targeted seed EMS mutagenesis to aid identification of causal loci.

Genetics & Heredity↗
DOE OSTI2021

Highly Basic Clusters in the Herpes Simplex Virus 1 Nuclear Egress Complex Drive Membrane Budding by Inducing Lipid Ordering

During replication of herpesviruses, capsids escape from the nucleus into the cytoplasm by budding at the inner nuclear membrane. This unusual process is mediated by the viral nuclear egress complex (NEC) that deforms the membrane around the capsid by oligomerizing into a hexagonal, membrane-bound scaffold. Here, we found that highly basic membrane-proximal regions (MPRs) of the NEC alter lipid order by inserting into the lipid headgroups and promote negative Gaussian curvature. We also find that the electrostatic interactions between the MPRs and the membranes are essential for membrane deformation. One of the MPRs is phosphorylated by a viral kinase during infection, and the corresponding phosphomimicking mutations block capsid nuclear egress. We show that the same phosphomimicking mutations disrupt the NEC-membrane interactions and inhibit NEC-mediated budding in vitro, providing a biophysical explanation for the in vivo phenomenon. Our data suggest that the NEC generates negative membrane curvature by both lipid ordering and protein scaffolding and that phosphorylation acts as an off switch that inhibits the membrane-budding activity of the NEC to prevent capsid-less budding.

membrane curvature↗
DOE OSTI2022

Fundamental Studies in Basic Plasma Science: Experimental Investigations of Alfven Wave Damping Processes Relevant to the Solar Corona (Final Report)

Motivated by recent observations suggesting that the solar corona is heated by Alfvén wave damping at unexpectedly low heights, we performed experiments to study the basic plasma physics of Alfvén wave dissipation. Proposed coronal damping mechanisms rely on inhomogeneities in the plasma, but these theories have not been systematically studied in the laboratory. We performed experiments using the Large Plasma Device (LAPD) to test these theories.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Electron Configurations and Basic Chemical Bonding

The goal of this lecture is to cover the basics of atomic electrons: Definitions of shells, subshells, and orbitals; Max number of electrons per subshell; Order of filling shells; The Periodic Table and electron configuration; and Covalent and Ionic Bonding.

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

Evaluation of PETSc on a Heterogeneous Architecture, the OLCF Summit System: Part II - Basic Communication Performance

Nearest-neighbor communication is at the heart of many high-performance parallel computations. We report on the performance of such communication on the Oak Ridge Leadership Computing Facility system Summit in the context of the PETSc communication module. The analysis in this report includes basic Ping-Pong point-to-point communication and regular and irregular nearest-neighbor communication.

97 MATHEMATICS AND COMPUTING↗