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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Search for flavour-changing neutral current top-quark decays t → qZ in proton-proton collisions at $\sqrt{s}=13 $ TeV with the ATLAS detector

A search for flavour-changing neutral-current processes in top-quark decays is presented. Data collected with the ATLAS detector from proton-proton collisions at the Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}=13 $ TeV, corresponding to an integrated luminosity of 36.1 fb-1, are analysed. The search is performed using top-quark pair events, with one top quark decaying through the t → qZ (q = u, c) flavour-changing neutral-current channel, and the other through the dominant Standard Model mode t → bW. Only Z boson decays into charged leptons and leptonic W boson decays are considered as signal. Consequently, the final-state topology is characterized by the presence of three isolated charged leptons (electrons or muons), at least two jets, one of the jets originating from a b-quark, and missing transverse momentum from the undetected neutrino. Here, the data are consistent with Standard Model background contributions, and at 95% confidence level the search sets observed (expected) upper limits of 1.7 × 10 -4 (2.4 × 10 -4 ) on the t → uZ branching ratio and 2.4 × 10 -4 (3.2 × 10 -4 ) on the t → cZ branching ratio, constituting the most stringent limits to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Measurement of forward-backward multiplicity correlations in lead-lead, proton-lead, and proton-proton collisions with the ATLAS detector

Two-particle pseudorapidity correlations are measured in √ s NN = 2.76TeV Pb + Pb, √ s NN = 5.02TeV p + Pb, and √s = 13 TeV pp collisions at the Large Hadron Collider (LHC), with total integrated luminosities of approximately 7μb –1 , 28 nb –1 , and 65 nb –1 , respectively. The correlation function C N (η 1 ,η 2 ) is measured as a function of event multiplicity using charged particles in the pseudorapidity range |η| < 2.4. The correlation function contains a significant short-range component, which is estimated and subtracted. After removal of the short-range component, the shape of the correlation function is described approximately by 1 + < a2 1 > 1/2 η 1 η 2 in all collision systems over the full multiplicity range. The values of < a 2 1 > 1/2 are consistent for the opposite-charge pairs and same-charge pairs, and for the three collision systems at similar multiplicity. The values of < a 2 1 > 1/2 and the magnitude of the short-range component both follow a power-law dependence on the event multiplicity. Here, the short-range component in p + Pb collisions, after symmetrizing the proton and lead directions, is found to be smaller at a given η than in pp collisions with comparable multiplicity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Search for pair production of Higgs bosons in the b b ¯ b b ¯ final state using proton-proton collisions at s = 13 TeV with the ATLAS detector with the ATLAS detector

A search for Higgs-boson pair production in the b b ¯ b b ¯ final state using proton-proton collisions at s = 13 TeV final state is carried out with 3.2 fb -1 of proton-proton collision data collected at √s=13 TeV with the ATLAS detector. The data are consistent with the estimated background and are used to set upper limits on the production cross section of Higgs-boson pairs times branching ratio to b b ¯ b b ¯ final state using proton-proton collisions at s = 13 TeV for both nonresonant and resonant production. In the case of resonant production of Kaluza-Klein gravitons within the Randall-Sundrum model, upper limits in the 24 to 91 fb range are obtained for masses between 600 and 3000 GeV, at the 95% confidence level. The production cross section times branching ratio for nonresonant Higgs-boson pairs is also constrained to be less than 1.22 pb, at the 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters

This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems. Pentafluorophenol-anion clusters [C6F5O-•H+•A-]- are chosen to model active sites of biological functions, with the anion A- being systematically varied to ensure the proton affinities (PAs) of the anions well cover the referenced PA of C6F5O- from being appreciably smaller, similar, and to significantly larger. Negative ion photoelectron spectroscopy of these clusters provides spectroscopic evidence showing that proton location in the anionic state is largely following the PA prediction, while ECPT is observed only for the clusters with the anion possessing the electron binding energy (EBE) significantly larger than that of the referenced C6F5O-. Theoretical calculations suggest these clusters are stabilized by forming single strong hydrogen bond between donor and acceptor, and the associated charge and MO analyses fully support the experimental observations. The current holistic cluster model study indicates that PA is the right determinant that can be used to predict the proton location and describe hydrogen bonding structures, while both PA and EBE of anionic groups play important roles in facilitating ECPT process. This work was supported by U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Science, Geosciences, and Biosciences (X.-B.W.), and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. Part of this work was supported by the National Natural Science Foundation of China (No-11604046 for JZ; No. 11727810 for ZRS), as well as “Chenguang Program” by Shanghai Education Development Foundation, Shanghai Municipal Education Commission (No. 16CG38) and Natural Science Foundation of Shanghai (No. 16ZR1448100) (JZ).

Zhang, Jian↗
DOE OSTI2019

Proton superfluidity and charge radii in proton-rich calcium isotopes

We report that one of the most important global properties of the atomic nucleus is its size. Experimentally determined nuclear charge radii carry unique information on the nuclear force and complex dynamics of protons and neutrons moving inside the nucleus. The intricate behaviour of charge radii along the chain of Ca isotopes, including the unexpectedly large charge radius of neutron-rich 52 Ca, poses a daunting challenge for nuclear theory. Here we present the measurements of the charge radii of proton-rich isotopes 36,37,38 Ca, whose properties are impacted by the interplay between nuclear superfluidity and weak binding. Calculations carried out within nuclear density functional theory show that the combination of a novel interaction and a state-of-the-art theoretical method can successfully explain the behaviour of charge radii from the lightest to the heaviest Ca isotopes. Lastly, through this model, we show how the new data on 36,37,38 Ca elucidate the nature of nucleonic pairing in weakly bound proton-rich isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states

MTAN (5'-methylthioadenosine nucleosidase) catalyzes the hydrolysis of the N-ribosidic bond of a variety of adenosine-containing metabolites. The Helicobacter pylori MTAN (HpMTAN) hydrolyzes 6-amino-6-deoxyfutalosine in the second step of the alternative menaquinone biosynthetic pathway. Substrate binding of the adenine moiety is mediated almost exclusively by hydrogen bonds, and the proposed catalytic mechanism requires multiple proton-transfer events. Of particular interest is the protonation state of residue D198, which possesses a pKa above 8 and functions as a general acid to initiate the enzymatic reaction. In this study we present three corefined neutron/X-ray crystal structures of wild-type HpMTAN cocrystallized with S-adenosylhomocysteine (SAH), Formycin A (FMA), and (3R,4S)-4-(4-Chlorophenylthiomethyl)-1-[(9-deaza-adenin-9-yl)methyl]-3-hydroxypyrrolidine (p-ClPh-Thio-DADMe-ImmA) as well as one neutron/X-ray crystal structure of an inactive variant (HpMTAN-D198N) cocrystallized with SAH. These results support a mechanism of D198 pKa elevation through the unexpected sharing of a proton with atom N7 of the adenine moiety possessing unconventional hydrogen-bond geometry. Additionally, the neutron structures also highlight active site features that promote the stabilization of the transition state and slight variations in these interactions that result in 100-fold difference in binding affinities between the DADMe-ImmA and ImmA analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Search for vectorlike leptons in multilepton final states in proton-proton collisions at s = 13 TeV

A search for vector-like leptons in multilepton final states is presented. The data sample corresponds to an integrated luminosity of 77.4 fb$^{-1}$ of proton-proton collisions at a center-of-mass energy of 13 TeV collected by the CMS experiment at the LHC in 2016 and 2017. Events are categorized by the multiplicity of electrons, muons, and hadronically decaying $\tau$ leptons. The missing transverse momentum and the scalar sum of the lepton transverse momenta are used to distinguish the signal from background. The observed results are consistent with the expectations from the standard model hypothesis. The existence of a vector-like lepton doublet, coupling to the third generation standard model leptons in the mass range of 120-790 GeV, is excluded at 95% confidence level. These are the most stringent limits yet on the production of a vector-like lepton doublet, coupling to the third generation standard model leptons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Combination of Searches for Higgs Boson Pair Production in Proton-Proton Collisions at s =13 TeV

This Letter describes a search for Higgs boson pair production using the combined results from four final states: bbγγ, bbττ, bbbb, and bbVV, where V represents a W or Z boson. The search is performed using data collected in 2016 by the CMS experiment from LHC proton-proton collisions at s=13 TeV, corresponding to an integrated luminosity of 35.9 fb-1. Limits are set on the Higgs boson pair production cross section. A 95% confidence level observed (expected) upper limit on the nonresonant production cross section is set at 22.2 (12.8) times the standard model value. A search for narrow resonances decaying to Higgs boson pairs is also performed in the mass range 250-3000 GeV. No evidence for a signal is observed, and upper limits are set on the resonance production cross section. © 2019 CERN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Observation of Single Top Quark Production in Association with a Z Boson in Proton-Proton Collisions at s =13 TeV

The observation of single top quark production in association with a Z boson and a quark (tZq) is reported. Events from proton-proton collisions at a center-of-mass energy of 13 TeV containing three charged leptons (either electrons or muons) and at least two jets are analyzed. The data were collected with the CMS detector in 2016 and 2017 and correspond to an integrated luminosity of 77.4fb-1. The increased integrated luminosity, a multivariate lepton identification, and a redesigned analysis strategy improve significantly the sensitivity of the analysis compared to previous searches for tZq production. The tZq signal is observed with a significance well over 5 standard deviations. The measured tZq production cross section is σ(pp→tZq→t?+?-q)=111±13(stat)-9+11(syst) fb, for dilepton invariant masses above 30 GeV, in agreement with the standard model expectation. © 2019 CERN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

A small proton charge radius from an electron–proton scattering experiment

Elastic electron–proton scattering (e–p) and the spectroscopy of hydrogen atoms are the two methods normally used to determine the proton charge radius, r p . In 2010, a new method using muonic hydrogen atoms found a substantial discrepancy compared with previous results, which became known as the ‘proton radius puzzle’. Despite experimental and theoretical efforts, the puzzle remains unresolved. In fact, there is a discrepancy between the two most recent spectroscopic measurements conducted on ordinary hydrogen. In this work, we report on the proton charge radius experiment at Jefferson Laboratory (PRad), a high-precision e–p experiment that was established after the discrepancy was identified. We used a magnetic-spectrometer-free method along with a windowless hydrogen gas target, which overcame several limitations of previous e–p experiments and enabled measurements at very small forward-scattering angles. Our result, r p = 0.831 ± 0.007 stat ± 0.012 syst femtometres, is smaller than the most recent high-precision e–p measurement and 2.7 standard deviations smaller than the average of all e–p experimental results. The smaller rp we have now measured supports the value found by two previous muonic hydrogen experiments. In addition, our finding agrees with the revised value (announced in 2019) for the Rydberg constant—one of the most accurately evaluated fundamental constants in physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Measurement of inclusive jet and dijet cross-sections in proton-proton collisions at $$ \sqrt{s}=13 $$ TeV with the ATLAS detector

Inclusive jet and dijet cross-sections are measured in proton-proton collisions at a centre-of-mass energy of 13 TeV. The measurement uses a dataset with an integrated luminosity of 3.2 fb -1 recorded in 2015 with the ATLAS detector at the Large Hadron Collider. Jets are identified using the anti- k t algorithm with a radius parameter value of R = 0 . 4. The inclusive jet cross-sections are measured double-differentially as a function of the jet transverse momentum, covering the range from 100 GeV to 3.5 TeV, and the absolute jet rapidity up to | y | = 3. The double-differential dijet production cross-sections are presented as a function of the dijet mass, covering the range from 300 GeV to 9 TeV, and the half absolute rapidity separation between the two leading jets within | y | < 3, y * , up to y * = 3. Next-to-leading-order, and next-to-next-to-leading-order for the inclusive jet measurement, perturbative QCD calculations corrected for non-perturbative and electroweak effects are compared to the measured cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A search for \( t\overline{t} \) resonances using lepton-plus-jets events in proton-proton collisions at \( \sqrt{s}=8 \) TeV with the ATLAS detector

A search for new particles that decay into top quark pairs is reported. The search is performed with the ATLAS experiment at the LHC using an integrated luminosity of 20.3 fb -1 of proton-proton collision data collected at a centre-of-mass energy of \( \sqrt{s}=8 \) TeV. The lepton-plus-jets final state is used, where the top pair decays to \( {W}^{+}b{W}^{-}\overline{b} \), with one W boson decaying leptonically and the other hadronically. The invariant mass spectrum of top quark pairs is examined for local excesses or deficits that are inconsistent with the Standard Model predictions. No evidence for a top quark pair resonance is found, and 95% confidence-level limits on the production rate are determined for massive states in benchmark models. The upper limits on the cross-section times branching ratio of a narrow Z' boson decaying to top pairs range from 4.2 pb to 0.03 pb for resonance masses from 0.4 TeV to 3.0 TeV. A narrow leptophobic topcolour Z' boson with mass below 1.8 TeV is excluded. Upper limits are set on the cross-section times branching ratio for a broad colour-octet resonance with Γ/m = 15% decaying to \( t\overline{t} \). These range from 4.8 pb to 0.03 pb for masses from 0.4 TeV to 3.0 TeV. A Kaluza-Klein excitation of the gluon in a Randall-Sundrum model is excluded for masses below 2.2 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Measurement of charm and beauty production at central rapidity versus charged-particle multiplicity in proton-proton collisions at $ \sqrt{s}=7 $ TeV

Prompt D meson and non-prompt J/ψ yields are studied as a function of the multiplicity of charged particles produced in inelastic proton-proton collisions at a centre-of-mass energy of √s = 7 TeV. The results are reported as a ratio between yields in a given multiplicity interval normalised to the multiplicity-integrated ones (relative yields). They are shown as a function of the multiplicity of charged particles normalised to the average value for inelastic collisions (relative charged-particle multiplicity). D 0 , D + and D *+ mesons are measured in five p T intervals from 1 GeV/c to 20 GeV/c and for |y| < 0.5 via their hadronic decays. The D-meson relative yield is found to increase with increasing charged-particle multiplicity. For events with multiplicity six times higher than the average multiplicity of inelastic collisions, a yield enhancement of a factor about 15 relative to the multiplicity-integrated yield in inelastic collisions is observed. The yield enhancement is independent of transverse momentum within the uncertainties of the measurement. The D0-meson relative yield is also measured as a function of the relative multiplicity at forward pseudo-rapidity. The non-prompt J/ψ, i.e. the B hadron, contribution to the inclusive J/ψ production is measured in the di-electron decay channel at central rapidity. It is evaluated for p T > 1.3 GeV/c and |y| < 0.9, and extrapolated to p T > 0. The fraction of non-prompt J/ψ in the inclusive J/ψ yields shows no dependence on the charged-particle multiplicity at central rapidity. Charm and beauty hadron relative yields exhibit a similar increase with increasing charged-particle multiplicity. The measurements are compared to PYTHIA 8, EPOS 3 and percolation calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Measurement of total and differential W + W - production cross sections in proton-proton collisions at √s=8 TeV with the ATLAS detector and limits on anomalous triple-gauge-boson couplings

The production of W boson pairs in proton-proton collisions at √s=8 TeV is studied using data corresponding to 20.3 fb -1 of integrated luminosity collected by the ATLAS detector during 2012 at the CERN Large Hadron Collider. The W bosons are reconstructed using their leptonic decays into electrons or muons and neutrinos. Events with reconstructed jets are not included in the candidate event sample. A total of 6636 WW candidate events are observed. Measurements are performed in fiducial regions closely approximating the detector acceptance. The integrated measurement is corrected for all acceptance effects and for the W branching fractions to leptons in order to obtain the total WW production cross section, which is found to be 71.1 ± 1.1(stat) -5.0+5.7(syst)±1.4(lumi) pb. This agrees with the next-to-next-to-leading-order Standard Model prediction of 63.2-1.4+1.6(scale)±1.2(PDF) pb. Fiducial differential cross sections are measured as a function of each of six kinematic variables. The distribution of the transverse momentum of the leading lepton is used to set limits on anomalous triple-gauge-boson couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Dark matter interpretations of ATLAS searches for the electroweak production of supersymmetric particles in $ \sqrt{s}=8 $ TeV proton-proton collisions

A selection of searches by the ATLAS experiment at the LHC for the electroweak production of SUSY particles are used to study their impact on the constraints on dark matter candidates. The searches use 20 fb -1 of proton-proton collision data at √s=8 TeV. A likelihood-driven scan of a five-dimensional effective model focusing on the gaugino-higgsino and Higgs sector of the phenomenological minimal supersymmetric Standard Model is performed. This scan uses data from direct dark matter detection experiments, the relic dark matter density and precision flavour physics results. Further constraints from the ATLAS Higgs mass measurement and SUSY searches at LEP are also applied. A subset of models selected from this scan are used to assess the impact of the selected ATLAS searches in this five-dimensional parameter space. These ATLAS searches substantially impact those models for which the mass m($\tilde{χ}$$0\atop{1}$) of the lightest neutralino is less than 65 GeV, excluding 86% of such models. The searches have limited impact on models with larger m($\tilde{χ}$$0\atop{1}$) due to either heavy electroweakinos or compressed mass spectra where the mass splittings between the produced particles and the lightest supersymmetric particle is small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗