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DOE OSTI2019

Searches for scalar leptoquarks and differential cross-section measurements in dilepton–dijet events in proton–proton collisions at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV with the ATLAS experiment

Searches for scalar leptoquarks pair-produced in proton–proton collisions at $\sqrt{s}$ =13 TeV at the Large Hadron Collider are performed by the ATLAS experiment. A data set corresponding to an integrated luminosity of 36.1 fb -1 is used. Final states containing two electrons or two muons and two or more jets are studied, as are states with one electron or muon, missing transverse momentum and two or more jets. No statistically significant excess above the Standard Model expectation is observed. The observed and expected lower limits on the leptoquark mass at 95% confidence level extend up to 1.29 TeV and 1.23 TeV for first- and second-generation leptoquarks, respectively, as postulated in the minimal Buchmüller–Rückl–Wyler model, assuming a branching ratio into a charged lepton and a quark of 50%. In addition, measurements of particle-level fiducial and differential cross sections are presented for the Z→ ee, Z→ μμ and $ t\bar{t} $ processes in several regions related to the search control regions. Predictions from a range of generators are compared with the measurements, and good agreement is seen for many of the observables. However, the predictions for the Z→ ℓℓ measurements in observables sensitive to jet energies disagree with the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Measurement of the cross-section and charge asymmetry of W bosons produced in proton–proton collisions at $\sqrt{s}=8~\text {TeV}$ with the ATLAS detector

This paper presents measurements of the W + → μ + ν and W - → μ-ν cross-sections and the associated charge asymmetry as a function of the absolute pseudorapidity of the decay muon. The data were collected in proton–proton collisions at a centre-of-mass energy of 8 TeV with the ATLAS experiment at the LHC and correspond to a total integrated luminosity of 20.2 fb -1 . The precision of the cross-section measurements varies between 0.8 and 1.5% as a function of the pseudorapidity, excluding the 1.9% uncertainty on the integrated luminosity. The charge asymmetry is measured with an uncertainty between 0.002 and 0.003. The results are compared with predictions based on next-to-next-to-leading-order calculations with various parton distribution functions and have the sensitivity to discriminate between them.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Measurement of the inclusive cross-section for the production of jets in association with a Z boson in proton–proton collisions at 8 TeV using the ATLAS detector

The inclusive cross-section for jet production in association with a Z boson decaying into an electron–positron pair is measured as a function of the transverse momentum and the absolute rapidity of jets using 19.9 fb -1 of $\sqrt{s}$ = 8 TeV proton–proton collision data collected with the ATLAS detector at the Large Hadron Collider. The measured Z + jets cross-section is unfolded to the particle level. The cross-section is compared with state-of-the-art Standard Model calculations, including the next-to-leading-order and next-to-next-to-leading-order perturbative QCD calculations, corrected for non-perturbative and QED radiation effects. The results of the measurements cover final-state jets with transverse momenta up to 1 TeV, and show good agreement with fixed-order calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

A Ni(II) Bis(diphosphine)-Hydride Complex Containing Proton Relays - Structural Characterization and Electrocatalytic Studies

The syntheses of the new 1,5-diphenyl-3,7-di(isopropyl)-1,5-diaza-3,7-diphosphacyclooctane ligand, PiPr2NPh2, is reported. The two equivalents of the ligand react with [Ni(CH3CN)6](BF4)2 to form the bis-diphosphine Ni(II)-complex [Ni(PiPr2NPh2)2](BF4)2, which acts as a proton reduction electrocatalyst. In addition to [Ni(PiPr2NPh2)2]2+, we report the syntheses and structural characterization of the Ni(0)-complex Ni(PiPr2NPh2)2, and the Ni(II)-hydride complex [HNi(PiPr2NPh2)2]BF4. The [HNi(PiPr2NPh2)2]BF4 complex represents the first Ni(II)-hydride in the [Ni(PR2NR'2)2]2+ family of compounds to be isolated and structurally characterized. In addition to the experimental data, the mechanism of electrocatalysis facilitated by [Ni(PiPr2NPh2)2]2+ is analyzed using linear free energy relationships recently established for the [Ni(PR2NR'2)2]2+ family. We thank Dr. Aaron Appel, Dr. Simone Raugei and Dr. Eric Wiedner for helpful discussions. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Mass spectrometry was provided at W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s office of Biological and Environmental Research located at Pacific Northwest National Laboratory. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

diphosphine↗

DOE OSTI2017

Hacking the thylakoid proton motive force for improved photosynthesis: modulating ion flux rates that control proton motive force partitioning into Δ ψ and ΔpH

There is considerable interest in improving plant productivity by altering the dynamic responses of photosynthesis in tune with natural conditions. This is exemplified by the 'energy-dependent' form of non-photochemical quenching (q E ), the formation and decay of which can be considerably slower than natural light fluctuations, limiting photochemical yield. In addition, we recently reported that rapidly fluctuating light can produce field recombination-induced photodamage (FRIP), where large spikes in electric field across the thylakoid membrane (Δψ) induce photosystem II recombination reactions that produce damaging singlet oxygen ( 1 O 2 ). Both q E and FRIP are directly linked to the thylakoid proton motive force (pmf), and in particular, the slow kinetics of partitioning pmf into its ΔpH and Δψ components. In this work, using a series of computational simulations, we explored the possibility of 'hacking' pmf partitioning as a target for improving photosynthesis. Under a range of illumination conditions, increasing the rate of counter-ion fluxes across the thylakoid membrane should lead to more rapid dissipation of Δψ and formation of ΔpH. This would result in increased rates for the formation and decay of qE while resulting in a more rapid decline in the amplitudes of Δψ-spikes and decreasing 1 O 2 production. These results suggest that ion fluxes may be a viable target for plant breeding or engineering. However, these changes also induce transient, but substantial mismatches in the ATP : NADPH output ratio as well as in the osmotic balance between the lumen and stroma, either of which may explain why evolution has not already accelerated thylakoid ion fluxes. Overall, though the model is simplified, it recapitulates many of the responses seen in vivo, while spotlighting critical aspects of the complex interactions between pmf components and photosynthetic processes. By making the programme available, we hope to enable the community of photosynthesis researchers to further explore and test specific hypotheses. This article is part of the themed issue 'Enhancing photosynthesis in crop plants: targets for improvement'.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Production of Hydrogen by Electrocatalysis: Making the H-H Bond by Combining Protons and Hydrides

Generation of hydrogen by reduction of two protons by two electrons can be catalysed by molecular electrocatalysts. Determination of the thermodynamic driving force for elimination of H2 from molecular complexes is important for the rational design of molecular electrocatalysts, and allows the design of metal complexes of abundant, inexpensive metals rather than precious metals (“Cheap Metals for Noble Tasks”). The rate of H2 evolution can be dramatically accelerated by incorporating pendant amines into diphosphine ligands. These pendant amines in the second coordination sphere function as protons relays, accelerating intramolecular and intermolecular proton transfer reactions. The thermodynamics of hydride transfer from metal hydrides and the acidity of protonated pendant amines (pKa of N-H) contribute to the thermodynamics of elimination of H2; both of the hydricity and acidity can be systematically varied by changing the substituents on the ligands. A series of Ni(II) electrocatalysts with pendant amines have been developed. In addition to the thermochemical considerations, the catalytic rate is strongly influenced by the ability to deliver protons to the correct location of the pendant amine. Protonation of the amine endo to the metal leads to the N-H being positioned appropriately to favor rapid heterocoupling with the M-H. Designing ligands that include proton relays that are properly positioned and thermodynamically tuned is a key principle for molecular electrocatalysts for H2 production as well as for other multi-proton, multi-electron reactions important for energy conversions. The research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for DOE.

catalysis↗

DOE OSTI2020

Dielectron production in proton-proton and proton-lead collisions at $\sqrt{s_{NN}}$=5.02TeV

The first measurements of dielectron production at midrapidity (|η e | < 0.8) in proton–proton and proton–lead collisions at $\sqrt{s_{NN}}$ = 5.02 TeV at the LHC are presented. The dielectron cross section is measured with the ALICE detector as a function of the invariant mass m ee and the pair transverse momentum p T,ee in the ranges mee < 3.5 GeV/c 2 and p T,ee < 8 GeV/c, in both collision systems. In proton–proton collisions, the charm and beauty cross sections are determined at midrapidity from a fit to the data with two different event generators. This complements the existing dielectron measurements performed at $\sqrt{s}$ = 7 and 13 TeV. The slope of the $\sqrt{s}$ dependence of the three measurements is described by FONLL calculations. The dielectron cross section measured in proton–lead collisions is in agreement, within the current precision, with the expected dielectron production without any nuclear matter effects for e + e - pairs from open heavy-flavor hadron decays. For the first time at LHC energies, the dielectron production in proton–lead and proton–proton collisions are directly compared at the same $\sqrt{s_{NN}}$ via the dielectron nuclear modification factor R pPb . The measurements are compared to model calculations including cold nuclear matter effects, or additional sources of dielectrons from thermal radiation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Controlling Proton Delivery with Catalyst Structural Dynamics

The fastest synthetic molecular catalysts for production and oxidation of H2 emulate components of the active site of natural hydrogenases. The role of controlled structural dynamics is recognized as a critical component in the catalytic performance of many enzymes, including hydrogenases, but is largely neglected in the design of synthetic molecular cata-lysts. In this work, the impact of controlling structural dynamics on the rate of production of H2 was studied for a series of [Ni(PPh2NC6H4-R2)2]2+ catalysts including R = n-hexyl, n-decyl, n-tetradecyl, n-octadecyl, phenyl, or cyclohexyl. A strong correlation was observed between the ligand structural dynamics and the rates of electrocatalytic hydrogen production in acetonitrile, acetonitrile-water, and protic ionic liquid-water mixtures. Specifically, the turnover frequencies correlate inversely with the rates of ring inversion of the amine-containing ligand, as this dynamic process dictates the positioning of the proton relay in the second coordination sphere and therefore governs protonation at either catalytically productive or non-productive sites. This study demonstrates that the dynamic processes involved in proton delivery can be controlled through modifications of the outer coordination sphere of the catalyst, similar to the role of the protein architecture in many enzymes. The present work provides new mechanistic insight into the large rate enhancements observed in aqueous protic ionic liquid media for the [Ni(PPh2NR2)]2+ family of catalysts. The incorporation of controlled structural dynamics as a design parameter to modulate proton delivery in molecular catalysts has enabled H2 production rates that are up to three orders of magnitude faster than the [Ni(PPh2NPh2)]2+complex. The observed turnover frequencies are up to 106 s-1 in acetonitrile-water, and over 107 s-1 in protic ionic liquid-water mixtures, with a minimal increase in overpotential. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a DOE national scientific user facility located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.

electrocatalysis, structural dynamics↗

DOE OSTI2019

Search for associated production of a Higgs boson and a single top quark in proton-proton collisions at s =13 TeV

A search is presented for the production of a Higgs boson in association with a single top quark, based on data collected in 2016 by the CMS experiment at the LHC at a center-of-mass energy of 13 TeV, which corresponds to an integrated luminosity of 35.9 fb-1. The production cross section for this process is highly sensitive to the absolute values of the top quark Yukawa coupling, yt; the Higgs boson coupling to vector bosons, gHVV; and, uniquely, their relative sign. Analyses using multilepton signatures, targeting H→WW, H→ττ, and H→ZZ decay modes, and signatures with a single lepton and a bb pair, targeting the H→bb decay, are combined with a reinterpretation of a measurement in the H→γγ channel to constrain yt. For a standard model-like value of gHVV, the data favor positive values of yt and exclude values of yt below about -0.9ytSM.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Search for a Light Charged Higgs Boson Decaying to a W Boson and a C P -Odd Higgs Boson in Final States with e μ μ or μ μ μ in Proton-Proton Collisions at s = 13 TeV

A search for a light charged Higgs boson (H$^+$) decaying to a W boson and a CP-odd Higgs boson (A) in final states with e$\mu\mu$ or $\mu\mu\mu$ is performed using data from pp collisions at $\sqrt{s}=$ 13 TeV, recorded by the CMS detector at the LHC and corresponding to an integrated luminosity of 35.9 fb$^{-1}$. In this search, it is assumed that the H$^+$ boson is produced in decays of top quarks, and the A boson decays to two oppositely charged muons. The presence of signals for H$^+$ boson masses between 100 and 160 GeV and A boson masses between 15 and 75 GeV is investigated. No evidence for the production of the H$^+$ boson is found. Upper limits at 95% confidence level are obtained on the combined branching fraction for the decay chain t $\to$ bH$^+$ $\to$ bW$^+$A $\to$ bW$^+\mu^+\mu^-$, of 1.9 $\times$ 10$^{-6}$ to 8.6 $\times$ 10$^{-6}$, depending on the masses of the H$^+$ and A bosons. These are the first limits for these decay modes of the H$^+$ and A bosons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

Molecular electrocatalysts play an essential role in a wide range of energy conversion processes. The objective of electrocatalyst design is to maximize the turnover frequency and minimize the overpotential for the overall catalytic cycle. Typically the catalytic cycle is dominated by key proton-coupled electron transfer (PCET) processes comprised of sequential or concerted electron transfer and proton transfer steps. A variety of theoretical methods have been developed to investigate the mechanisms, thermodynamics, and kinetics of PCET processes in electrocatalytic cycles. Electronic structure methods can be used to calculate the reduction potentials and pKa’s and to generate thermodynamic schemes, free energy reaction pathways, and Pourbaix diagrams, which indicate the most stable species at each pH and potential. These types of calculations have assisted in identifying the thermodynamically favorable mechanisms under specified experimental conditions, such as acid strength and overpotential. Such calculations have also revealed linear correlations among the thermodynamic properties, which can be used to predict the impact of modifying the ligand, substituents, or metal center. The role of non-innocent ligands, namely ligand protonation or reduction, has also been examined theoretically. In addition, the rate constants for electron and proton transfer reactions, as well as concerted PCET reactions, have been calculated to investigate the kinetics of molecular electrocatalysts. The concerted PCET mechanism is thought to lower the overpotential required for catalysis by avoiding high-energy intermediates. Rate constant calculations have revealed that the concerted mechanism involving intramolecular proton transfer will be favored by designing more flexible ligands that facilitate the proton donor-acceptor motion while also maintaining a sufficiently short equilibrium proton donor-acceptor distance. Overall, theoretical methods have assisted in the interpretation of experimental data and the design of more effective molecular electrocatalysts. The research on the Ni(P2N2)2 catalysts was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Solis, Brian H.↗

DOE OSTI2014

SU-E-T-459: Dosimetric Consequences of Rotated Elliptical Proton Spots in Modeling In-Air Proton Fluence for Calculating Doses in Water of Proton Pencil Beams

Purpose: We present a study of dosimetric consequences on doses in water in modeling in-air proton fluence independently along principle axes for rotated elliptical spots. Methods: Phase-space parameters for modeling in-air fluence are the position sigma for the spatial distribution, the angle sigma for the angular distribution, and the correlation between position and angle distributions. Proton spots of the McLaren proton therapy system were measured at five locations near the isocenter for the energies of 180 MeV and 250 MeV. An elongated elliptical spot rotated with respect to the principle axes was observed for the 180 MeV, while a circular-like spot was observed for the 250 MeV. In the first approach, the phase-space parameters were derived in the principle axes without rotation. In the second approach, the phase space parameters were derived in the reference frame with axes rotated to coincide with the major axes of the elliptical spot. Monte-Carlo simulations with derived phase-space parameters using both approaches to tally doses in water were performed and analyzed. Results: For the rotated elliptical 180 MeV spots, the position sigmas were 3.6 mm and 3.2 mm in principle axes, but were 4.3 mm and 2.0 mm when the reference frame was rotated. Measured spots fitted poorly the uncorrelated 2D Gaussian, but the quality of fit was significantly improved after the reference frame was rotated. As a Result, phase space parameters in the rotated frame were more appropriate for modeling in-air proton fluence of 180 MeV protons. Considerable differences were observed in Monte Carlo simulated dose distributions in water with phase-space parameters obtained with the two approaches. Conclusion: For rotated elliptical proton spots, phase-space parameters obtained in the rotated reference frame are better for modeling in-air proton fluence, and can be introduced into treatment planning systems.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

Search for central exclusive production of top quark pairs in proton-proton collisions at $\sqrt{s}$ = 13 TeV with tagged protons

A search for the central exclusive production of top quark-antiquark pairs ($t\overline{t}$) is performed for the first time using proton-tagged events in proton-proton collisions at the LHC at a centre-of-mass energy of 13 TeV. The data correspond to an integrated luminosity of 29.4 fb -1 . The $t\overline{t}$ decay products are reconstructed using the central CMS detector, while forward protons are measured in the CMS-TOTEM precision proton spectrometer. An observed (expected) upper bound on the production cross section of 0.59 (1.14) pb is set at 95% confdence level, for collisions of protons with fractional momentum losses between 2 and 20%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Observation of partonic flow in proton—proton and proton—nucleus collisions

Quantum Chromodynamics predicts a phase transition from hadronic matter to quark–gluon plasma (QGP) at high temperatures and energy densities, where quarks and gluons (partons) are no longer confined within hadrons. The QGP forms in ultrarelativistic heavy-ion collisions. Anisotropic flow coefficients, quantifying the azimuthal expansion of produced matter, probe QGP properties. Flow measurements in high-energy heavy-ion collisions show a distinctive grouping of anisotropic flow for baryons and mesons at intermediate transverse momentum – a feature associated with flow imparted at the quark level, confirming QGP existence. The observation of QGP-like features in proton–proton and proton–ion collisions has sparked debate about QGP formation in smaller systems. For the first time, we demonstrate the distinctive grouping of anisotropic flow for baryons and mesons in high-multiplicity proton–lead and proton–proton collisions at the Large Hadron Collider (LHC). These results are described by a model including hydrodynamic flow followed by hadron formation via quark coalescence, consistent with the formation of partonic flowing systems in these collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Search for high-mass exclusive diphoton production with tagged protons in proton-proton collisions at s = 13 TeV

A search is presented for high-mass exclusive diphoton production via photon-photon fusion in proton-proton collisions at s = 13 TeV in events where both protons survive the interaction. The analysis utilizes data corresponding to an integrated luminosity of 103 fb − 1 collected in 2016–2018 with the central CMS detector and the CMS and TOTEM precision proton spectrometer (PPS). Events that have two photons with high transverse momenta ( p T γ > 100 GeV ), back-to-back in azimuth, and with a large diphoton invariant mass ( m γ γ > 350 GeV ) are selected. To remove the dominant inclusive diphoton backgrounds, the kinematic properties of the protons detected in PPS are required to match those of the central diphoton system. Only events having opposite-side forward protons detected with a fractional momentum loss between 0.035 and 0.15 (0.18) for the detectors on the negative (positive) side of CMS are considered. One exclusive diphoton candidate is observed for an expected background of 1.1 events. Limits at 95% confidence level are derived for the four-photon anomalous coupling parameters | ζ 1 | < 0.073 TeV − 4 and | ζ 2 | < 0.15 TeV − 4 , using an effective field theory. Additionally, upper limits are placed on the production of axionlike particles with coupling strength to photons f − 1 that varies from 0.03 TeV − 1 to 1 TeV − 1 over the mass range from 500 to 2000 GeV. © 2024 CERN, for the CMS and TOTEMs Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1985

Proton-air and proton-proton cross sections from air shower data

Data on the fluctuations in depth of maximum development of cosmic ray air showers, corrected for the effects of mixed primary composition and shower development fluctuations, yield values of the inelastic proton-air cross section for laboratory energies in the range 10 to the 8th power to 10 to the 10th power GeV. From these values of proton-air cross section, corresponding values of the proton-proton total cross section are derived by means of Glauber theory and geometrical scaling. The resulting values of proton-proton cross section are inconsistent with a well known 1n(2)s extrapolation of ISR data which is consistent with SPS data; they indicate a less rapid rate of increase in the interval 540 sq root of s 100000 GeV.

Linsley, J.↗

DOE OSTI2015

Increasing the rate of hydrogen oxidation without increasing the overpotential: A bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay

Oxidation of hydrogen (H₂) to protons and electrons for energy production in fuel cells is catalyzed by platinum, but its low abundance and high cost present drawbacks to widespread adoption. Precisely controlled proton delivery and removal is critical in hydrogenase enzymes in nature that catalyze H₂ oxidation using earth-abundant metals (iron and nickel). Here we report a synthetic iron complex, (Cp C 5 F 4 N )Fe(P Et N (CH 2 ) 3 NMe 2 PEt)(Cl), that serves as a precatalyst for the oxidation of H₂, with turnover frequencies of 290 s⁻¹ in fluorobenzene, under 1 atm of H₂ using 1,4-diazabicyclo[2.2.2]octane (DABCO) as the exogenous base. The cooperative effect of the primary, secondary and outer coordination spheres for moving protons in this remarkably fast catalyst emphasizes the key role of pendant amines in mimicking the functionality of the proton pathway in the hydrogenase enzymes.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

First Search for Exclusive Diphoton Production at High Mass with Tagged Protons in Proton-Proton Collisions at $\sqrt{s} = 13$

A search for exclusive two-photon production via photon exchange in proton-proton collisions, pp $\to$ p$\gamma\gamma$p with intact protons, is presented. The data correspond to an integrated luminosity of 9.4 fb$^{-1}$ collected in 2016 using the CMS and TOTEM detectors at a center-of-mass energy of 13 TeV at the LHC. Events are selected with a diphoton invariant mass above 350 GeV and with both protons intact in the final state, to reduce backgrounds from strong interactions. The events of interest are those where the invariant mass and rapidity calculated from the momentum losses of the forward-moving protons matches the mass and rapidity of the central, two-photon system. No events are found that satisfy this condition. Interpreting this result in an effective dimension-8 extension of the standard model, the first limits are set on the two anomalous four-photon coupling parameters. If the other parameter is constrained to its standard model value, the limits at 95% CL are $\lvert\zeta_1\rvert$ $\lt$ 2.9 $\times$ 10$^{-13}$ GeV$^{-4}$ and $\lvert\zeta_2\rvert$ $\lt$ 6.0 $\times$ 10$^{-13}$ GeV$^{-4}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗