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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2016

Probing the Spin Structure of the Proton Using Polarized Proton-Proton Collisions and the Production of W Bosons

This thesis discusses the process of extracting the longitudinal asymmetry, A$W±\atop{L}$ describing W → μ production in forward kinematic regimes. This asymmetry is used to constrain our understanding of the polarized parton distribution functions characterizing $\bar{u}$ and $\bar{d}$ sea quarks in the proton. This asymmetry will be used to constrain the overall contribution of the sea-quarks to the total proton spin. The asymmetry is evaluated over the pseudorapidity range of the PHENIX Muon Arms, 2.1 < |η| 2.6, for longitudinally polarized proton-proton collisions at 510 GeV √s. In particular, I will discuss the statistical methods used to characterize real muonic W decays and the various background processes is presented, including a discussion of likelihood event selection and the Extended Unbinned Maximum Likelihood t. These statistical methods serve estimate the yields of W muonic decays, which are used to calculate the longitudinal asymmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Measurement of the Proton-Air Cross Section at √s=57 TeV with the Pierre Auger Observatory

We report a measurement of the proton-air cross section for particle production at the center-of-mass energy per nucleon of 57 TeV. This is derived from the distribution of the depths of shower maxima observed with the Pierre Auger Observatory: systematic uncertainties are studied in detail. Analyzing the tail of the distribution of the shower maxima, a proton-air cross section of [505±22(stat) +28 -36 (syst)] mb is found.

Abreu, P.↗
NASA NTRS2008

Pion, Kaon, Proton and Antiproton Production in Proton-Proton Collisions

Inclusive pion, kaon, proton, and antiproton production from proton-proton collisions is studied at a variety of proton energies. Various available parameterizations of Lorentz-invariant differential cross sections as a function of transverse momentum and rapidity are compared with experimental data. The Badhwar and Alper parameterizations are moderately satisfactory for charged pion production. The Badhwar parameterization provides the best fit for charged kaon production. For proton production, the Alper parameterization is best, and for antiproton production the Carey parameterization works best. However, no parameterization is able to fully account for all the data.

Norbury, John W.↗
DOE OSTI2015

The contribution of low-energy protons to the total on-orbit SEU rate

Low- and high-energy proton experimental data and error rate predictions are presented for many bulk Si and SOI circuits from the 20-90 nm technology nodes to quantify how much low-energy protons (LEPs) can contribute to the total on-orbit single-event upset (SEU) rate. Every effort was made to predict LEP error rates that are conservatively high; even secondary protons generated in the spacecraft shielding have been included in the analysis. Across all the environments and circuits investigated, and when operating within 10% of the nominal operating voltage, LEPs were found to increase the total SEU rate to up to 4.3 times as high as it would have been in the absence of LEPs. Therefore, the best approach to account for LEP effects may be to calculate the total error rate from high-energy protons and heavy ions, and then multiply it by a safety margin of 5. If that error rate can be tolerated then our findings suggest that it is justified to waive LEP tests in certain situations. Trends were observed in the LEP angular responses of the circuits tested. As a result, grazing angles were the worst case for the SOI circuits, whereas the worst-case angle was at or near normal incidence for the bulk circuits.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, and prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Erratum to: Measurement of the inclusive jet cross-section in proton-proton collisions at $ \sqrt{s}=7 $ TeV using 4.5 fb -1 of data with the ATLAS detector

It was found that the non-perturbative corrections calculated using Pythia with the Perugia 2011 tune did not include the effect of the underlying event. The affected correction factors were recomputed using the Pythia 6.427 generator. These corrections are applied as baseline to the NLO pQCD calculations and thus the central values of the theoretical predictions have changed by a few percent with the new corrections. This has a minor impact on the agreement between the data and the theoretical predictions. Figures 2 and 6 to 13, and all the tables have been updated with the new values. A few sentences in the discussion in sections 5.2 and 9 were altered or removed.[Figure not available: see fulltext.]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗