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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Metagenomic Insight into Environmentally Challenged Methane-Fed Microbial Communities

In this study, we aimed to investigate, through high-resolution metagenomics and metatranscriptomics, the composition and the trajectories of microbial communities originating from a natural sample, fed exclusively with methane, over 14 weeks of laboratory incubation. This study builds on our prior data, suggesting that multiple functional guilds feed on methane, likely through guild-to-guild carbon transfer, and potentially through intraguild and intraspecies interactions. We observed that, under two simulated dioxygen partial pressures—low versus high—community trajectories were different, with considerable variability among the replicates. In all microcosms, four major functional guilds were prominently present, representing Methylococcaceae (the true methanotrophs), Methylophilaceae (the nonmethanotrophic methylotrophs), Burkholderiales, and Bacteroidetes. Additional functional guilds were detected in multiple samples, such as members of Opitutae, as well as the predatory species, suggesting additional complexity for methane-oxidizing communities. Metatranscriptomic analysis suggested simultaneous expression of the two alternative types of methanol dehydrogenases in both Methylococcaceae and Methylophilaceae, while high expression of the oxidative/nitrosative stress response genes suggested competition for dioxygen among the community members. The transcriptomic analysis further suggested that Burkholderiales likely feed on acetate that is produced by Methylococcaceae under hypoxic conditions, while Bacteroidetes likely feed on biopolymers produced by both Methylococcaceae and Methylophilaceae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Projected sensitivity of the LUX-ZEPLIN experiment to the $0\nu\beta\beta$ decay of $^{136}Xe$

The LUX-ZEPLIN (LZ) experiment will enable a neutrinoless double β decay search in parallel to the main science goal of discovering dark matter particle interactions. We report the expected LZ sensitivity to Xe136 neutrinoless double β decay, taking advantage of the significant (>600 kg) Xe136 mass contained within the active volume of LZ without isotopic enrichment. After 1000 live-days, the median exclusion sensitivity to the half-life of Xe136 is projected to be 1.06×1026 years (90% confidence level), similar to existing constraints. We also report the expected sensitivity of a possible subsequent dedicated exposure using 90% enrichment with Xe136 at 1.06×1027 years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗
DOE OSTI2025

Search for long-lived heavy neutral leptons in proton-proton collision events with a lepton-jet pair associated with a secondary vertex at $\sqrt{s}$ = 13 TeV

A search for long-lived heavy neutral leptons (HNLs) using proton-proton collision data corresponding to an integrated luminosity of 138 fb −1 collected at $\sqrt{s}$ = 13 TeV with the CMS detector at the CERN LHC is presented. Events are selected with a charged lepton originating from the primary vertex associated with the proton-proton interaction, as well as a second charged lepton and a hadronic jet associated with a secondary vertex that corresponds to the semileptonic decay of a long-lived HNL. No excess of events above the standard model expectation is observed. Exclusion limits at 95% confidence level are evaluated for HNLs that mix with electron and/or muon neutrinos. Limits are presented in the mass range of 1–16.5 GeV, with excluded square mixing parameter values reaching as low as 2 × 10 −7 . For masses above 11 GeV, the presented limits exceed all previous results in the semileptonic decay channel, and for some of the considered scenarios are the strongest to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Potential Academic Research Topics of National Security Relevance

Since even before its establishment as an independent national security laboratory in 1949, Sandia has been devoted to an overarching mission of developing advanced technologies for global peace. These technologies have taken a variety of forms, and they exist in and must address an ever-changing global security environment. An understanding of that global security environment and its possible or likely evolution is therefore critical to ensuring that Sandia can maintain its focus on strategic technology investments that will benefit the nation in the next 20- 30 years. Sandia sustains multiple Systems Analysis organizations whose responsibility includes maintaining an understanding of the global security environment as it applies across multiple mission domains. The topics below include two from Sandia's emerging threats and biodefense mission, three with relevance to Sandia's cyber defense mission, and four of particular but not exclusive relevance to Sandia's nuclear deterrence mission. All are intended to spur independent academic thought that could assist Sandia as well as the broader national security community in anticipating and adapting to a continually changing world. Sandia anticipates periodic interactions between Sandia Systems Analysis staff and SciPol Scholars Program faculty and students who choose to expand upon these topics in order to provide opportunities for feedback and communication throughout 2020-2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Binary-stripped Stars as Core-collapse Supernovae Progenitors

Most massive stars experience binary interactions in their lifetimes that can alter both the surface and core structure of the stripped star with significant effects on their ultimate fate as core-collapse supernovae. However, core-collapse supernovae simulations to date have focused almost exclusively on the evolution of single stars. We present a systematic simulation study of single and binary-stripped stars with the same initial mass as candidates for core-collapse supernovae (11–21 M⊙). Generally, we find that binary-stripped stars core tend to have a smaller compactness parameter, with a more prominent, deeper silicon/oxygen interface, and explode preferentially to the corresponding single stars of the same initial mass. Such a dichotomy of behavior between these two modes of evolution would have important implications for supernovae statistics, including the final neutron star masses, explosion energies, and nucleosynthetic yields. Binary-stripped remnants are also well poised to populate the possible mass gap between the heaviest neutron stars and the lightest black holes. Our work presents an improvement along two fronts, as we self-consistently account for the pre-collapse stellar evolution and the subsequent explosion outcome. Even so, our results emphasize the need for more detailed stellar evolutionary models to capture the sensitive nature of explosion outcome.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Anatomy of $tthh$ physics at the HL-LHC

The t t h h production at colliders contains rich information on the nature of the Higgs boson. In this article, we systematically studied its physics at the high-luminosity Large Hadron Collider (HL-LHC), using exclusive channels with multiple ( ≥ 5 ) b -jets and one lepton ( 5 b 1 ℓ ), multiple ( ≥ 5 ) b -jets and opposite-sign dilepton ( 5 b 2 ℓ ), same-sign dilepton ( SS 2 ℓ ), multiple leptons (multi- ℓ ), and ditau resonance ( τ τ ). The scenarios analyzed include: (1) the t t h h production in Standard Model; (2) the t t h h production mediated by anomalous cubic Higgs self-coupling and t t h h contact interaction; (3) heavy Higgs ( H ) production with t t H → t t h h ; and (4) pair production of fermionic top partners ( T ) with T T → t t h h . To address the complication of event topologies and the mess of combinatorial backgrounds, a tool of boosted-decision-tree was applied in the analyses. The 5 b 1 ℓ and SS 2 ℓ analyses define the two most promising channels. For the nonresonant t t h h production, a combination of these exclusive analyses allows for its measurement in the SM with a statistical significance ~ 0.9 σ (with S / B > 1 % ), and may partially break the sensitivity degeneracy with respect to a varying cubic Higgs self-coupling, a difficulty usually thought to exist in gluon fusion di-Higgs analysis at HL-LHC. These sensitivities were also projected to future hadron colliders at 27 TeV and 100 TeV. For the resonant t t h h productions, the heavy Higgs boson in type II two-Higgs-doublet-model could be efficiently searched for between the mass thresholds 2 m h < m H < 2 m t and even beyond that, for relatively small tan β (vacuum alignment), while the fermionic top partners in composite Higgs models could be probed up to ~ 1.5 TeV and ~ 1.7 TeV , for Br ( T → t h ) = 25 % and 50%, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Time-Domain Nuclear Magnetic Resonance Determination of Wettability Alteration: Analysis for Low-Salinity Water

Wettability has been shown to influence oil recovery. This property has become central to low-salinity (LSW) and smart (SWF) water flooding recovery mechanisms research. The challenge lies in the fact that oil recovery results from the combined effects of solid-liquid and liquid-liquid interactions. This demands methods that allow an independent interpretation of wettability alteration contributions. The primary objective of this work is to assess changes in wettability through the application of Time-Domain Nuclear Magnetic Resonance (TD-NMR) T 2 distribution and diffusion coefficient, starting with a well-controlled porous system, that is, glass beads, and then a model rock (Berea), in the presence of one phase, either oil or brine exclusively. Subsequently, two-phase fluid saturation was tested. For the glass beads, dimethyldichlorosilane was used to induce a hydrophobic response, as confirmed by contact angle experiments on slides of the same material. Sodium sulfate was used for its known positive influence on oil recovery during LSW and SWF. In cases where alteration of surface properties was expected, a leftward shift of the average T 2 distribution curve modes, accompanied by a reduction on the diffusion coefficient during the aging process was observed. The results of this work confirm that fluid-solid interactions during LSW and SWF, namely a shift in wettability, take place after the injection of low-salinity water.

42 ENGINEERING↗
DOE OSTI2026

Towards a numu CC exclusive cross section measurement with one proton and one muon in the final state at the NOvA near detector

NOvA is a long-baseline neutrino experiment at Fermilab that studies neutrino oscillations via electron neutrino appearance and muon neutrino disappearance. The NOvA Near Detector, located 1 km from the NuMI target, records a high rate of neutrino interactions in the energy range of 1-5 GeV. One of the limitations in precise extraction of oscillations is the large systematic uncertainty on neutrino-nucleus interactions. The high rate of neutrino interactions in the NOvA Near Detector provides the opportunity to probe various neutrino interaction processes and nuclear models, via the extraction of cross sections of particular final states. Nuclear models can be improved by measuring neutrino-nucleus cross sections with respect to kinematic variables which are known to be more sensitive to nuclear effects, such as transverse kinematic imbalance (TKI) variables. Usage of TKI variables allows for more direct constraints on models of neutrino scattering, as these variables can more directly investigate, for instance, effects of Fermi motion and final state interactions. In this work, we describe progress towards a method of identifying and reconstructing protons in the NOvA near detector to enable the cross section measurement of charged current neutrino interactions with a visible muon and a proton in the final state, reported in TKI variables.

Weber, Colin [Minnesota U.] (ORCID:000000031117067↗
DOE OSTI2020

An atypical BRCT–BRCT interaction with the XRCC1 scaffold protein compacts human DNA Ligase IIIα within a flexible DNA repair complex

The XRCC1–DNA ligase IIIα complex (XL) is critical for DNA single-strand break repair, a key target for PARP inhibitors in cancer cells deficient in homologous recombination. Here, we combined biophysical approaches to gain insights into the shape and conformational flexibility of the XL as well as XRCC1 and DNA ligase IIIα (LigIIIα) alone. Structurally-guided mutational analyses based on the crystal structure of the human BRCT–BRCT heterodimer identified the network of salt bridges that together with the N-terminal extension of the XRCC1 C-terminal BRCT domain constitute the XL molecular interface. Coupling size exclusion chromatography with small angle X-ray scattering and multiangle light scattering (SEC-SAXS–MALS), we determined that the XL is more compact than either XRCC1 or LigIIIα, both of which form transient homodimers and are highly disordered. The reduced disorder and flexibility allowed us to build models of XL particles visualized by negative stain electron microscopy that predict close spatial organization between the LigIIIα catalytic core and both BRCT domains of XRCC1. Together our results identify an atypical BRCT–BRCT interaction as the stable nucleating core of the XL that links the flexible nick sensing and catalytic domains of LigIIIα to other protein partners of the flexible XRCC1 scaffold.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Exploitation of Pore Structure for Increased CO 2 Selectivity in Type 3 Porous Liquids

CO 2 capture requires materials with high adsorption selectivity and an industrial ease of implementation. To address these needs, a new class of porous materials was recently developed that combines the fluidity of solvents with the porosity of solids. Type 3 porous liquids (PLs) composed of solvents and metal–organic frameworks (MOFs) offer a promising alternative to current liquid carbon capture methods due to the inherent tunability of the nanoporous MOFs. However, the effects of MOF structural features and solvent properties on CO 2 –MOF interactions within PLs are not well understood. Herein experimental and computational data of CO 2 gas adsorption isotherms were used to elucidate both solvent and pore structure influences on ZIF-based PLs. The roles of the pore structure including solvent size exclusion, structural environment, and MOF porosity on PL CO 2 uptake were examined. A comparison of the pore structure and pore aperture was performed using ZIF-8, ZIF-L, and amorphous-ZIF-8. Adsorption experiments here have verified our previously proposed solvent size design principle for ZIF-based PLs (1.8× ZIF pore aperture). Furthermore, the CO 2 adsorption isotherms of the ZIF-based PLs indicated that judicious selection of the pore environment allows for an increase in CO 2 selectivity greater than expected from the individual PL components or their combination. This nonlinear increase in the CO 2 selectivity is an emergent behavior resulting from the complex mixture of components specific to the ZIF-L + 2'-hydroxyacetophenone-based PL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamic conformational switching underlies TFIIH function in transcription and DNA repair and impacts genetic diseases

Transcription factor IIH (TFIIH) is a protein assembly essential for transcription initiation and nucleotide excision repair (NER). Yet, understanding of the conformational switching underpinning these diverse TFIIH functions remains fragmentary. TFIIH mechanisms critically depend on two translocase subunits, XPB and XPD. To unravel their functions and regulation, we build cryo-EM based TFIIH models in transcription- and NER-competent states. Using simulations and graph-theoretical analysis methods, we reveal TFIIH’s global motions, define TFIIH partitioning into dynamic communities and show how TFIIH reshapes itself and self-regulates depending on functional context. Our study uncovers an internal regulatory mechanism that switches XPB and XPD activities making them mutually exclusive between NER and transcription initiation. By sequentially coordinating the XPB and XPD DNA-unwinding activities, the switch ensures precise DNA incision in NER. Mapping TFIIH disease mutations onto network models reveals clustering into distinct mechanistic classes, affecting translocase functions, protein interactions and interface dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

p +p - electroproduction off protons in deuterium: measurements of quasi-free cross sections and kinematic probing of final state interactions

In this study, the process of pi+pi- electroproduction off protons bound in deuterium nuclei is explored. The exploration is performed through the analysis of experimental data on electron scattering off the deuteron target, collected in Hall B at Jefferson Lab with the CLAS detector. As a main result, the set of integrated and single-differential cross sections of the reaction yvp(n) -> p'(n')pi+pi- is obtained. The cross sections are extracted in the quasi-free regime, which implies that only events not affected by final state interactions are subject to selection. The measurements are performed in the kinematic region of the invariant mass W from 1.3 GeV to 1.825 GeV and photon virtuality Q2 from 0.4 GeV2 to 1 GeV2. Sufficient experimental statistics allows narrow binning, i.e. 25 MeV in W and 0.05 GeV2 in Q2, while maintaining an adequate statistical uncertainty. The extraction of quasi-free cross sections is accompanied by the kinematic probing of FSI between the reaction final hadrons and the spectator neutron in the aforementioned exclusive channel. In this probing the distributions of missing quantities are used in order to investigate the relative spread of events with FSI along the reaction phase space, trace the difference of FSI manifestations in different reaction topologies, reveal details on alterations of the hadron momentum in FSI, and isolate FSI contributions of various final hadrons. The performed examination is also capable of retrieving information on some underlying FSI mechanisms, among which the process of resonance formation in the intermediate state of pion-neutron interactions is particularly remarkable.

Skorodumina, Iuliia↗
DOE OSTI2022

Metabolomics Analysis of Bacterial Pathogen Burkholderia thailandensis and Mammalian Host Cells in Co-culture

The Tier 1 HHS/USDA Select Agent Burkholderia pseudomallei is a bacterial pathogen that is highly virulent when introduced into the respiratory tract and intrinsically resistant to many antibiotics. Transcriptomic- and proteomic-based methodologies have been used to investigate mechanisms of virulence employed by B. pseudomallei and Burkholderia thailandensis, a convenient surrogate; however, analysis of the pathogen and host metabolomes during infection is lacking. Changes in the metabolites produced can be a result of altered gene expression and/or post-transcriptional processes. Thus, metabolomics complements transcriptomics and proteomics by providing a chemical readout of a biological phenotype, which serves as a snapshot of an organism’s physiological state. However, the poor signal from bacterial metabolites in the context of infection poses a challenge in their detection and robust annotation. In this work, we coupled mammalian cell culture-based metabolomics with feature-based molecular networking of mono- and co-cultures to annotate the pathogen’s secondary metabolome during infection of mammalian cells. These methods enabled us to identify several key secondary metabolites produced by B. thailandensis during infection of airway epithelial and macrophage cell lines. Additionally, the use of in silico approaches provided insights into shifts in host biochemical pathways relevant to defense against infection. Using chemical class enrichment analysis, for example, we identified changes in a number of host-derived compounds including immune lipids such as prostaglandins, which were detected exclusively upon pathogen challenge. Taken together, our findings indicate that co-culture of B. thailandensis with mammalian cells alters the metabolome of both pathogen and host and provides a new dimension of information for in-depth analysis of the host–pathogen interactions underlying Burkholderia infection.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Testing the contribution of dispersal to microbial succession following a wildfire

ABSTRACT Given increased wildfire activity, there is growing interest in understanding the drivers of microbial succession after fire. Dispersal may be especially important to post-fire succession as biotic communities can be more susceptible to invasion following a disturbance. Here, we experimentally manipulated dispersal into disturbed leaf litter communities collected following a wildfire and tracked bacterial and fungal dispersal assemblages over time. We show that the identity and source of microbes immigrating into the soil surface post-fire change across time with seasonal shifts and the reemergence of aboveground vegetation. Further, dispersal significantly contributed to the reassembly of leaf litter microbial communities after the fire, producing an increasingly distinct assembly trajectory. The effect of dispersal on α-diversity and β-diversity was ecosystem dependent but, unexpectedly, influenced bacterial and fungal communities in a similar manner within ecosystems. Collectively, these results demonstrate that dispersal explicitly alters the course of microbial community succession following a wildfire and may impact bacteria and fungi in parallel ways, despite differing in traits expected to alter dispersal patterns. IMPORTANCE Identifying the mechanisms underlying microbial community succession is necessary for predicting how microbial communities, and their functioning, will respond to future environmental change. Dispersal is one mechanism expected to affect microbial succession, yet the difficult nature of manipulating microorganisms in the environment has limited our understanding of its contribution. Using a dispersal exclusion experiment, this study isolates the specific effect of environmental dispersal on bacterial and fungal community assembly over time following a wildfire. The work demonstrates the potential to quantify dispersal impacts on soil microbial communities over time and test how dispersal might further interact with other assembly processes in response to environmental change.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Search for a 3+1 Sterile Neutrino with the MicroBooNE Experiment using Deep-Learning-Based Reconstruction

In this note we present the methods and sensitivity for a search for sterile neutrinos based on the 3+1 model in the MicroBooNE experiment. The recently released results by MicroBooNE show no sign of the MiniBooNE/LSND low-energy-excess anomaly. The 3+1 model examined here expands on the standard model of neutrinos by adding a fourth neutrino flavor and is not necessarily ruled out by the lack of a low energy excess. The search presented relies on Deep-Learning-based reconstruction tools and looks for charged current quasi-elastic-like (CCQE-like) events kinematically consistent with a 2-body interaction. Using two orthogonal samples of CCQE electron neutrino events and CCQE muon neutrino events, we test this model allowing for electron neutrino appearance, electron neutrino disappearance, and muon neutrino disappearance. We present the sensitivity to the oscillation parameters using the Wilks’ theorem exclusion confidence levels. We demonstrate the use of a minimizer to find the best fit and discuss the effect of using a Feldman-Cousins’ procedure instead of Wilks’ theorem to determine sensitivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Molecular mechanism of the dual activity of 4EGI-1: Dissociating eIF4G from eIF4E but stabilizing the binding of unphosphorylated 4E-BP1

The eIF4E-binding protein (4E-BP) is a phosphorylation-dependent regulator of protein synthesis. The nonphosphorylated or minimally phosphorylated form binds translation initiation factor 4E (eIF4E), preventing binding of eIF4G and the recruitment of the small ribosomal subunit. Signaling events stimulate serial phosphorylation of 4E-BP, primarily by mammalian target of rapamycin complex 1 (mTORC1) at residues T 37 /T 46 , followed by T 70 and S 65 . Hyperphosphorylated 4E-BP dissociates from eIF4E, allowing eIF4E to interact with eIF4G and translation initiation to resume. Because overexpression of eIF4E is linked to cellular transformation, 4E-BP is a tumor suppressor, and up-regulation of its activity is a goal of interest for cancer therapy. A recently discovered small molecule, eIF4E/eIF4G interaction inhibitor 1 (4EGI-1), disrupts the eIF4E/eIF4G interaction and promotes binding of 4E-BP1 to eIF4E. Structures of 14- to 16-residue 4E-BP fragments bound to eIF4E contain the eIF4E consensus binding motif, 54 YXXXXLΦ 60 (motif 1) but lack known phosphorylation sites. We report in this paper a 2.1-Å crystal structure of mouse eIF4E in complex with m 7 GTP and with a fragment of human 4E-BP1, extended C-terminally from the consensus-binding motif (4E-BP1 50–84 ). The extension, which includes a proline-turn-helix segment (motif 2) followed by a loop of irregular structure, reveals the location of two phosphorylation sites (S 65 and T 70 ). Our major finding is that the C-terminal extension (motif 3) is critical to 4E-BP1–mediated cell cycle arrest and that it partially overlaps with the binding site of 4EGI-1. Finally, the binding of 4E-BP1 and 4EGI-1 to eIF4E is therefore not mutually exclusive, and both ligands contribute to shift the equilibrium toward the inhibition of translation initiation.

59 BASIC BIOLOGICAL SCIENCES↗