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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires

Abstract Indium antimonide (InSb) nanowires are used as building blocks for quantum devices because of their unique properties, that is, strong spin‐orbit interaction and large Landé g‐factor. Integrating InSb nanowires with other materials could potentially unfold novel devices with distinctive functionality. A prominent example is the combination of InSb nanowires with superconductors for the emerging topological particles research. Here, the combination of the II–VI cadmium telluride (CdTe) with the III–V InSb in the form of core–shell (InSb–CdTe) nanowires is investigated and potential applications based on the electronic structure of the InSb–CdTe interface and the epitaxy of CdTe on the InSb nanowires are explored. The electronic structure of the InSb–CdTe interface using density functional theory is determined and a type‐I band alignment is extracted with a small conduction band offset ( ⩽0.3 eV). These results indicate the potential application of these shells for surface passivation or as tunnel barriers in combination with superconductors. In terms of structural quality, it is demonstrated that the lattice‐matched CdTe can be grown epitaxially on the InSb nanowires without interfacial strain or defects. These shells do not introduce disorder to the InSb nanowires as indicated by the comparable field‐effect mobility measured for both uncapped and CdTe‐capped nanowires.

36 MATERIALS SCIENCE↗
DOE OSTI2024

SEC ‐ SAXS / MC Ensemble Structural Studies of the Microtubule Binding Protein Cdt1 Show Monomeric, Folded‐Over Conformations

ABSTRACT Cdt1 is a mixed folded protein critical for DNA replication licensing and it also has a “moonlighting” role at the kinetochore via direct binding to microtubules and the Ndc80 complex. However, it is unknown how the structure and conformations of Cdt1 could allow it to participate in these multiple, unique sets of protein complexes. While robust methods exist to study entirely folded or unfolded proteins, structure–function studies of combined, mixed folded/disordered proteins remain challenging. In this work, we employ orthogonal biophysical and computational techniques to provide structural characterization of mitosis‐competent human Cdt1. Thermal stability analyses shows that both folded winged helix domains1 are unstable. CD and NMR show that the N‐terminal and linker regions are intrinsically disordered. DLS shows that Cdt1 is monomeric and polydisperse, while SEC‐MALS confirms that it is monomeric at high concentrations, but without any apparent inter‐molecular self‐association. SEC‐SAXS enabled computational modeling of the protein structures. Using the program SASSIE, we performed rigid body Monte Carlo simulations to generate a conformational ensemble of structures. We observe that neither fully extended nor extremely compact Cdt1 conformations are consistent with SAXS. The best‐fit models have the N‐terminal and linker disordered regions extended into the solution and the two folded domains close to each other in apparent “folded over” conformations. We hypothesize the best‐fit Cdt1 conformations could be consistent with a function as a scaffold protein that may be sterically blocked without binding partners. Our study also provides a template for combining experimental and computational techniques to study mixed‐folded proteins.

Cell Biology↗
DOE OSTI2023

Engineering highly stable variants of Corynactis californica green fluorescent proteins

Fluorescent proteins (FPs) are versatile biomarkers that facilitate effective detection and tracking of macromolecules of interest in real time. Engineered FPs such as superfolder green fluorescent protein (sfGFP) and superfolder Cherry (sfCherry) have exceptional refolding capability capable of delivering fluorescent readout in harsh environments where most proteins lose their native functions. Our recent work on the development of a split FP from a species of strawberry anemone, Corynactis californica, delivered pairs of fragments with up to threefold faster complementation than split GFP. We present the biophysical, biochemical, and structural characteristics of five full-length variants derived from these split C. californica GFP (ccGFP). These ccGFP variants are more tolerant under chemical denaturation with up to 8 kcal/mol lower unfolding free energy than that of the sfGFP. It is likely that some of these ccGFP variants could be suitable as biomarkers under more adverse environments where sfGFP fails to survive. A structural analysis suggests explanations of the variations in stabilities among the ccGFP variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Understanding the stability of a plastic‐degrading Rieske iron oxidoreductase system

Abstract Rieske oxygenases (ROs) are a diverse metalloenzyme class with growing potential in bioconversion and synthetic applications. We postulated that ROs are nonetheless underutilized because they are unstable. Terephthalate dioxygenase (TPA DO PDB ID 7Q05 ) is a structurally characterized heterohexameric α 3 β 3 RO that, with its cognate reductase (TPA RED ), catalyzes the first intracellular step of bacterial polyethylene terephthalate plastic bioconversion. Here, we showed that the heterologously expressed TPA DO /TPA RED system exhibits only ~300 total turnovers at its optimal pH and temperature. We investigated the thermal stability of the system and the unfolding pathway of TPA DO through a combination of biochemical and biophysical approaches. The system's activity is thermally limited by a melting temperature ( T m ) of 39.9°C for the monomeric TPA RED , while the independent T m of TPA DO is 50.8°C. Differential scanning calorimetry revealed a two‐step thermal decomposition pathway for TPA DO with T m values of 47.6 and 58.0°C (Δ H = 210 and 509 kcal mol −1 , respectively) for each step. Temperature‐dependent small‐angle x‐ray scattering and dynamic light scattering both detected heat‐induced dissociation of TPA DO subunits at 53.8°C, followed by higher‐temperature loss of tertiary structure that coincided with protein aggregation. The computed enthalpies of dissociation for the monomer interfaces were most congruent with a decomposition pathway initiated by β‐β interface dissociation, a pattern predicted to be widespread in ROs. As a strategy for enhancing TPA DO stability, we propose prioritizing the re‐engineering of the β subunit interfaces, with subsequent targeted improvements of the subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Atomic structure of the Leishmania spp. Hsp100 N-domain

We report Hsp100 is an ATP-dependent unfoldase that promotes protein disaggregation or facilitates the unfolding of aggregation-prone polypeptides marked for degradation. Recently, new Hsp100 functions are emerging. In Plasmodium, an Hsp100 drives malaria protein export, presenting a novel drug target. Whether Hsp100 has a similar function in other protists is unknown. We present the 1.06 angstrom resolution crystal structure of the Hsp100 N-domain from Leishmania spp., the causative agent of leishmaniasis in humans. Our structure reveals a network of methionines and aromatic amino acids that define the putative substrate-binding site and likely evolved to protect Hsp100 from oxidative damage in host immune cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, in this work, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

42 ENGINEERING↗
DOE OSTI2022

Latticed-Confined Conversion Chemistry of Battery Electrode

The electrochemical conversion reaction, usually featured by multiple redox processes and high specific capacity, holds great promise in developing high energy rechargeable battery technologies. However, the complete structural change accompanied by spontaneous atomic migration and volume variation during the charge/discharge cycle leads to electrode disintegration and performance degradation, therefore severely restricting the application of conventional conversion-type electrodes. Herein, latticed-confined conversion chemistry is proposed, where the “intercalation-like” redox behavior is realized on the electrode with a “conversion-like” high capacity. By delicately formulating the high-entropy compounds, the pristine crystal structure can be preserved by the inert lattice framework, thus enabling an ultra-high initial Coulombic efficiency of 92.5% and a long cycling lifespan over a thousand cycles after the quasistatic charge–discharge cycle. This lattice-confined conversion chemistry unfolds a ubiquitous insight into the localized redox reaction and sheds light on developing high-performance electrodes toward next-generation high-energy rechargeable batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Multi-omics Resources for Understanding Gene Regulation in Response to ER Stress in Plants

Proteotoxic stress of the endoplasmic reticulum (ER) is a potentially lethal condition that ensues when the biosynthetic capacity of the ER is overwhelmed. A sophisticated and largely conserved signaling, known as the unfolded protein response (UPR), is designed to monitor and alleviate ER stress. In plants, the emerging picture of gene regulation by the UPR now appears to be more complex than ever before, requiring multi-omics-enabled network-level approaches to be untangled. In the past decade, with an increasing access and decreasing costs of next-generation sequencing (NGS) and high-throughput protein–DNA interaction (PDI) screening technologies, multitudes of global molecular measurements, known as omics, have been generated and analyzed by the research community to investigate the complex gene regulation of plant UPR. In this chapter, we present a comprehensive catalog of omics resources at different molecular levels (transcriptomes, protein–DNA interactomes, and networks) along with the introduction of key concepts in experimental and computational tools in data generation and analyses. Finally, this chapter will serve as a starting point for both experimentalists and bioinformaticians to explore diverse omics datasets for their biological questions in the plant UPR, with likely applications also in other species for conserved mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Measurement of the double-differential inclusive jet cross section in proton-proton collisions at $\sqrt{s}$ = 5.02 TeV

The inclusive jet cross section is measured as a function of jet transverse momentum pT and rapidity y. The measurement is performed using proton-proton collision data at $\sqrt{s}$ = 5.02 TeV, recorded by the CMS experiment at the LHC, corresponding to an integrated luminosity of 27.4 pb −1 . The jets are reconstructed with the anti-k T algorithm using a distance parameter of R = 0.4, within the rapidity interval |y| < 2, and across the kinematic range 0.06 < p T < 1 TeV. The jet cross section is unfolded from detector to particle level using the determined jet response and resolution. The results are compared to predictions of perturbative quantum chromodynamics, calculated at both next-to-leading order and next-to-next-to-leading order. The predictions are corrected for nonperturbative effects, and presented for a variety of parton distribution functions and choices of the renormalization/factorization scales and the strong coupling α S .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurement of inclusive and differential cross sections of single top quark production in association with a W boson in proton-proton collisions at $\sqrt{s}$ = 13.6 TeV

The first measurement of the inclusive and normalised differential cross sections of single top quark production in association with a W boson in proton-proton collisions at a centre-of-mass energy of 13.6 TeV is presented. The data were recorded with the CMS detector at the LHC in 2022, and correspond to an integrated luminosity of 34.7 fb −1 . The analysed events contain one muon and one electron in the final state. For the inclusive measurement, multivariate discriminants exploiting the kinematic properties of the events are used to separate the signal from the dominant top quark-antiquark production background. A cross section of $82.3\pm 2.1{\left(\textrm{stat}\right)}_{-9.7}^{+9.9}\left(\textrm{syst}\right)\pm 3.3\left(\textrm{lumi}\right)$ pb is obtained, consistent with the predictions of the standard model. A fiducial region is defined according to the detector acceptance to perform the differential measurements. The resulting differential distributions are unfolded to particle level and show good agreement with the predictions at next-to-leading order in perturbative quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurements of inclusive and differential cross sections for top quark production in association with a Z boson in proton-proton collisions at $\sqrt{s} $ = 13 TeV

Measurements are presented of inclusive and differential cross sections for Z boson associated production of top quark pairs ($ \textrm{t}\overline{\textrm{t}}\textrm{Z} $) and single top quarks (tZq or tWZ). The data were recorded in proton-proton collisions at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb$^{−1}$. Events with three or more leptons, electrons or muons, are selected and a multiclass deep neural network is used to separate three event categories, the $ \textrm{t}\overline{\textrm{t}}\textrm{Z} $ and tWZ processes, the tZq process, and the backgrounds. A profile likelihood approach is used to unfold the differential cross sections, to account for systematic uncertainties, and to determine the correlations between the two signal categories in one global fit. The inclusive cross sections for a dilepton invariant mass between 70 and 110 GeV are measured to be 1.14 ± 0.07 pb for the sum of $ \textrm{t}\overline{\textrm{t}}\textrm{Z} $ and tWZ, and 0.81 ± 0.10 pb for tZq, in good agreement with theoretical predictions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Measurement of the inclusive and differential Higgs boson production cross sections in the leptonic WW decay mode at $\sqrt{s} =$ 13 TeV

Measurements of the fiducial inclusive and differential production cross sections of the Higgs boson in proton-proton collisions at $ \sqrt{s} $ = 13 TeV are performed using events where the Higgs boson decays into a pair of W bosons that subsequently decay into a final state with an electron, a muon, and a pair of neutrinos. The analysis is based on data collected with the CMS detector at the LHC during 2016–2018, corresponding to an integrated luminosity of 137 fb$^{−1}$. Production cross sections are measured as a function of the transverse momentum of the Higgs boson and the associated jet multiplicity. The Higgs boson signal is extracted and simultaneously unfolded to correct for selection efficiency and resolution effects using maximum-likelihood fits to the observed distributions in data. The integrated fiducial cross section is measured to be 86.5 ± 9.5 fb, consistent with the Standard Model expectation of 82.5 ± 4.2 fb. No significant deviation from the Standard Model expectations is observed in the differential measurements.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Differential $t\overline{t}$ cross-section measurements using boosted top quarks in the all-hadronic final state with 139 fb -1 of ATLAS data

Measurements of single-, double-, and triple-differential cross-sections are presented for boosted top-quark pair-production in 13 TeV proton–proton collisions recorded by the ATLAS detector at the LHC. The top quarks are observed through their hadronic decay and reconstructed as large-radius jets with the leading jet having transverse momentum (pT) greater than 500 GeV. The observed data are unfolded to remove detector effects. The particle-level cross-section, multiplied by the $t\overline{t}$ $\rightarrow$ $WWb$$\overline{b}$ branching fraction and measured in a fiducial phase space defined by requiring the leading and second-leading jets to have p T > 500 GeV and p T > 350 GeV, respectively, is 331 ± 3(stat.) ± 39(syst.) fb. This is approximately 20% lower than the prediction of ${398}^{+48}_{-49}$ fb by POWHEG+PYTHIA 8 with next-to-leading-order (NLO) accuracy but consistent within the theoretical uncertainties. Results are also presented at the parton level, where the effects of top-quark decay, parton showering, and hadronization are removed such that they can be compared with fixed-order next-to-next-to-leading-order (NNLO) calculations. The parton-level cross-section, measured in a fiducial phase space similar to that at particle level, is 1.94 ± 0.02(stat.) ± 0.25(syst.) pb. This agrees with the NNLO prediction of ${1.96}^{+0.02}_{-0.17}$ pb. Reasonable agreement with the differential cross-sections is found for most NLO models, while the NNLO calculations are generally in better agreement with the data. The differential cross-sections are interpreted using a Standard Model effective field-theory formalism and limits are set on Wilson coefficients of several four-fermion operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Jet fragmentation function and groomed substructure of bottom quark jets in proton-proton collisions at 5.02 TeV

A measurement of the substructure of bottom quark jets (b jets) in proton-proton (pp) collisions is presented. The measurement uses data collected in pp collisions at $\sqrt{s}=5.02$ TeV, with a low number of simultaneous interactions per bunch crossing, recorded by the CMS experiment in 2017, corresponding to an integrated luminosity of 301 pb −1 . An algorithm to identify and cluster the charged decay daughters of b hadrons is developed for this analysis, which facilitates the exposure of the gluon radiation pattern of b jets using iterative Cambridge-Aachen declustering. The soft-drop-groomed jet radius, R g , and momentum balance, z g , of b quark jets are presented. These observables can be used to test perturbative quantum chromodynamics predictions that account for mass effects. Because the b hadron is partially reconstructed from its charged decay daughters, only charged particles are used for the jet substructure studies. In addition, a jet fragmentation function, z b,ch , is measured, which is defined as the distribution of the ratio of the transverse momentum (p T ) of the partially reconstructed b hadron with respect to the charged-particle component of the jet p T . The substructure variable distributions are unfolded to the charged-particle level. The b jet substructure is compared to the substructure of jets in an inclusive jet sample that is dominated by light-quark and gluon jets in order to assess the role of the b quark mass. A strong suppression of emissions at small R g values is observed for b jets when compared to inclusive jets, consistent with the dead-cone effect. The measurement is also compared with theoretical predictions from Monte Carlo event generators. This is the first substructure measurement of b jets that clusters together the b hadron decay daughters independent of the b hadron species and decay channel.

boosted jets↗
DOE OSTI2024

Inclusive and differential cross section measurements of $ \textrm{t}\overline{\textrm{t}}\textrm{b}\overline{\textrm{b}} $ production in the lepton+jets channel at $ \sqrt{s} $ = 13 TeV

Measurements of inclusive and normalized differential cross sections of the associated production of top quark-antiquark and bottom quark-antiquark pairs, $ \textrm{t}\overline{\textrm{t}}\textrm{b}\overline{\textrm{b}} $, are presented. The results are based on data from proton-proton collisions collected by the CMS detector at a centre-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb$^{−1}$. The cross sections are measured in the lepton+jets decay channel of the top quark pair, using events containing exactly one isolated electron or muon and at least five jets. Measurements are made in four fiducial phase space regions, targeting different aspects of the $ \textrm{t}\overline{\textrm{t}}\textrm{b}\overline{\textrm{b}} $ process. Distributions are unfolded to the particle level through maximum likelihood fits, and compared with predictions from several event generators. The inclusive cross section measurements of this process in the fiducial phase space regions are the most precise to date. In most cases, the measured inclusive cross sections exceed the predictions with the chosen generator settings. The only exception is when using a particular choice of dynamic renormalization scale, $ {\mu}_{\textrm{R}}=\frac{1}{2}{\prod}_{i=\textrm{t},\overline{\textrm{t}},\textrm{b},\overline{\textrm{b}}}{m}_{\textrm{T},i}^{1/4} $, where $ {m}_{\textrm{T},i}^2={m}_i^2+{p}_{\textrm{T},i}^2 $ are the transverse masses of top and bottom quarks. The differential cross sections show varying degrees of compatibility with the theoretical predictions, and none of the tested generators with the chosen settings simultaneously describe all the measured distributions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of the primary Lund jet plane density in proton-proton collisions at $ \sqrt{\textrm{s}} $ = 13 TeV

A measurement is presented of the primary Lund jet plane (LJP) density in inclusive jet production in proton-proton collisions. The analysis uses 138 fb$^{−1}$ of data collected by the CMS experiment at $ \sqrt{s} $ = 13 TeV. The LJP, a representation of the phase space of emissions inside jets, is constructed using iterative jet declustering. The transverse momentum k$_{T}$ and the splitting angle ∆R of an emission relative to its emitter are measured at each step of the jet declustering process. The average density of emissions as function of ln(k$_{T}$/GeV) and ln(R/∆R) is measured for jets with distance parameters R = 0.4 or 0.8, transverse momentum p$_{T}$> 700 GeV, and rapidity |y| < 1.7. The jet substructure is measured using the charged-particle tracks of the jet. The measured distributions, unfolded to the level of stable charged particles, are compared with theoretical predictions from simulations and with perturbative quantum chromodynamics calculations. Due to the ability of the LJP to factorize physical effects, these measurements can be used to improve different aspects of the physics modeling in event generators.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Measurement of the dineutrino system kinematic variables in dileptonic top quark pair production in proton-proton collisions at $\sqrt{s}=13$ TeV

Differential top quark pair production cross sections are measured in the dilepton final states e + e − , μ + μ − , and e ± μ ∓ , as a function of kinematic variables of the two-neutrino system: the transverse momentum $p^{vv}_{\textrm{T}}$ of the dineutrino system, the minimum distance in azimuthal angle between $\vec{p}^{vv}_{\textrm{T}}$ and leptons, and in two dimensions in bins of both observables. The measurements are performed using CERN LHC proton-proton collisions at $\sqrt{s}=13$ TeV, recorded by the CMS detector between 2016 and 2018, corresponding to an integrated luminosity of 138 fb −1 . The measured cross sections are unfolded to the particle level using an unregularized least squares method. Results are compared with predictions by the standard model of particle physics, and found to be in agreement with theoretical calculations as well as Monte Carlo simulations.

Hadron-Hadron Scattering↗
DOE OSTI2023

Search for leptonic charge asymmetry in $t\overline{t}W$ production in final states with three leptons at $\sqrt{s}$ = 13 TeV

A search for the leptonic charge asymmetry (${A}_{c}^{\ell}$) of top-quark-antiquark pair production in association with a $W$ boson ($t\overline{t}W$) is presented. The search is performed using final states with exactly three charged light leptons (electrons or muons) and is based on $\sqrt{s}$= 13 TeV proton-proton collision data collected with the ATLAS detector at the Large Hadron Collider at CERN during the years 2015–2018, corresponding to an integrated luminosity of 139 fb –1 . A profile-likelihood fit to the event yields in multiple regions corresponding to positive and negative differences between the pseudorapidities of the charged leptons from top-quark and top-antiquark decays is used to extract the charge asymmetry. At reconstruction level, the asymmetry is found to be –0.12 ± 0.14 (stat.) ± 0.05 (syst.). An unfolding procedure is applied to convert the result at reconstruction level into a charge-asymmetry value in a fiducial volume at particle level with the result of –0.11 ± 0.17 (stat.) ± 0.05 (syst.). The Standard Model expectations for these two observables are calculated using Monte Carlo simulations with next-to-leading-order plus parton shower precision in quantum chromodynamics and including next-to-leading-order electroweak corrections. They are ${–0.084}_{–0.003}^{+0.005}$ (scale) ± 0.006 (MC stat.) and ${–0.063}_{–0.004}^{+0.007}$ (scale) ± 0.004 (MC stat.) respectively, and in agreement with the measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗