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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mesoporous Textured Fe-N-C Electrocatalysts as Highly Efficient Cathodes for Proton Exchange Membrane Fuel Cells

A new platinum group metal (PGM)-free proton exchange membrane fuel cell (PEMFC) cathode catalyst materials, synthesized using the VariPore™ method by Pajarito Powder, LLC, are characterized for their structure and activity. The physico-chemical analysis of the iron-nitrogen-carbon (Fe-N-C) electrocatalysts show mesoporous carbon material effectively doped with iron and nitrogen. The materials have an average pore size of 7-8 nm and high specific surface area. The Fe-N-C catalysts exhibit good oxygen reduction reaction (ORR) activity in 0.5 M H2SO4 electrolyte with high half-wave potential and sustainable electrochemical stability over 10,000 repeated potential cycles with insignificant losses in their activities. As cathode catalysts in a PEMFC, the Fe-N-C materials deliver remarkably good fuel cell performance at low overpotential approaching that of the commercial Pt catalyst. The high ORR electrocatalytic activity of these Fe-N-C catalysts is credited to the synergy between nitrogen-moieties, specifically pyrrolic-N, pyridinic-N, and graphitic-N, and iron in addition to the high mesoporosity that facilitate an effective reaction path in boosting the electrocatalytic activity and stability.

DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Improving tubular protonic ceramic fuel cell performance by compensating Ba evaporation via a Ba-excess optimized proton conducting electrolyte synthesis strategy

Protonic ceramic fuel cells (PCFCs) are emerging as a promising technology for reduced temperature ceramic energy conversion devices. The BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3–δ (BCZYYb4411) electrolyte is notable for its high proton conductivity. However, the tendency of barium to volatilize in BCZYYb4411 during high-temperature sintering compromises its chemical stability and performance. This study investigates the effects of intentionally incorporating excess barium into BCZYYb4411, formulated as Ba 1+x Ce 0.4 Zr 0.4 Y0.1Yb 0.1 O 3–δ (where x = 0, 0.1, 0.2, and 0.3), with the aim of compensating barium evaporation and enhancing the physical and chemical properties. We find that excess barium results in a greater shrinkage rate, facilitating a denser electrolyte structure. This barium-enriched electrolyte demonstrates improved electrochemical performance by effectively counteracting the deleterious effects of barium evaporation. Applying this strategy to tubular PCFCs, we achieved a peak power density of 480 mW•cm –2 at 600 °C. This unique approach provides a simple, tunable, and easy-to-implement processing modification to achieve high-performance tubular PCFC.

25 ENERGY STORAGE↗
DOE OSTI2021

Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism

Abstract The properties of the water network in concentrated HCl acid pools in nanometer‐sized reverse nonionic micelles were probed with TeraHertz absorption, dielectric relaxation spectroscopy, and reactive force field simulations capable of describing proton hopping mechanisms. We identify that only at a critical micelle size of W 0 =9 do solvated proton complexes form in the water pool, accompanied by a change in mechanism from Grotthuss forward shuttling to one that favors local oscillatory hopping. This is due to a preference for H + and Cl − ions to adsorb to the micelle interface, together with an acid concentration effect that causes a “traffic jam” in which the short‐circuiting of the hydrogen‐bonding motif of the hydronium ion decreases the forward hopping rate throughout the water interior even as the micelle size increases. These findings have implications for atmospheric chemistry, biochemical and biophysical environments, and energy materials, as transport of protons vital to these processes can be suppressed due to confinement, aggregation, and/or concentration.

Adams, Ellen M.↗
DOE OSTI2021

Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism

Abstract The properties of the water network in concentrated HCl acid pools in nanometer‐sized reverse nonionic micelles were probed with TeraHertz absorption, dielectric relaxation spectroscopy, and reactive force field simulations capable of describing proton hopping mechanisms. We identify that only at a critical micelle size of W 0 =9 do solvated proton complexes form in the water pool, accompanied by a change in mechanism from Grotthuss forward shuttling to one that favors local oscillatory hopping. This is due to a preference for H + and Cl − ions to adsorb to the micelle interface, together with an acid concentration effect that causes a “traffic jam” in which the short‐circuiting of the hydrogen‐bonding motif of the hydronium ion decreases the forward hopping rate throughout the water interior even as the micelle size increases. These findings have implications for atmospheric chemistry, biochemical and biophysical environments, and energy materials, as transport of protons vital to these processes can be suppressed due to confinement, aggregation, and/or concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measurement and QCD analysis of double-differential inclusive jet cross sections in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the inclusive jet production in proton-proton collisions at the LHC at $ \sqrt{s} $ = 13 TeV is presented. The double-differential cross sections are measured as a function of the jet transverse momentum p$_{T}$ and the absolute jet rapidity |y|. The anti-k$_{T}$ clustering algorithm is used with distance parameter of 0.4 (0.7) in a phase space region with jet p$_{T}$ from 97 GeV up to 3.1 TeV and |y| < 2.0. Data collected with the CMS detector are used, corresponding to an integrated luminosity of 36.3 fb$^{-1}$ (33.5 fb$^{-1}$). The measurement is used in a comprehensive QCD analysis at next-to-next-to-leading order, which results in significant improvement in the accuracy of the parton distributions in the proton. Simultaneously, the value of the strong coupling constant at the Z boson mass is extracted as α$_{S}$(m$_{Z}$) = 0.1170±0.0019. For the first time, these data are used in a standard model effective field theory analysis at next-to-leading order, where parton distributions and the QCD parameters are extracted simultaneously with imposed constraints on the Wilson coefficient c$_{1}$ of 4-quark contact interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Proton-Coupled Group Transfer Enables Concerted Protonation Pathways Relevant to Small-Molecule Activation

The mechanistic identification of Nature's use of concerted reactions, in which all bond-breaking and bond-making occurs in a single step, has inspired rational designs for artificial synthetic transformations via pathways that bypass high energy intermediates that would otherwise be thermodynamically and kinetically inaccessible. Here, we electrochemically activate an organometallic Ruthenium(II) complex to show that, in acetonitrile solutions, the movement of protons from weak Brønsted acids, such as water and methanol, is coupled with the transfer of its negatively charged counterpart to carbon dioxide (CO 2 ) - a process termed proton-coupled group transfer - to stoichiometrically produce a metal-hydride complex and a carbonate species. These previously unidentified pathways have played key roles in CO 2 and proton reduction catalysis by enabling the generation of key intermediates such as hydrides and metallocarboxylic acids, while its applicability to carbon acids may provide alternative approaches in the electrosynthesis of chemical commodities via alkylation and carboxylation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Proton Transfer Dynamics in the Aprotic Proton Accepting Solvent 1-Methylimidazole

The dynamics of proton transfer to the aprotic solvent 1-methylimidazole (MeIm, proton acceptor) from the photoacid 8-hydroxypyrene-1,3,6-trisulfonic acid trisodium salt (HPTS) were investigated using fast fluorescence measurements. The closely related molecule, 8- methoxypyrene-1,3,6-trisulfonic acid trisodium salt (MPTS), which is not a photoacid, was also studied for comparison. Following optical excitation, the wavelength-dependent population dynamics of HPTS in MeIm resulting from the deprotonation process were collected over the entire fluorescence emission window. Analysis of the time-dependent fluorescence spectra revealed four distinct fluorescence bands that appear and decay on different time scales. We label these four states as: protonated (P), associated I (A I ), associated II (A II ), and deprotonated (D). We find that the simple kinetic scheme of P → A I → A II → D is not consistent with the data. Instead, the kinetic scheme that describes the data has P decaying into A I , which mainly goes on to deprotonation (D), but AI can also feed into A II . A II can return to A I or decay to the ground state, but does not deprotonate within experimental error. Finally, quantum chemistry and excitedstate QM/MM Born-Oppenheimer molecular dynamics simulations indicate that A I and A II are two H-bonding conformations of MeIm to the HPTS hydroxyl, axial and equatorial, respectively.

14 SOLAR ENERGY↗
DOE OSTI2024

Performance of CMS muon reconstruction from proton-proton to heavy ion collisions

The performance of muon tracking, identification, triggering, momentum resolution, and momentum scale has been studied with the CMS detector at the LHC using data collected at √(s$_{NN}$) = 5.02 TeV in proton-proton (pp) and lead-lead(PbPb) collisions in 2017 and 2018, respectively, and at √(s$_{NN}$) = 8.16 TeV in proton-lead (pPb) collisions in 2016. Muon efficiencies, momentum resolutions, and momentum scales are compared by focusing on how the muon reconstruction performance varies from relatively small occupancy pp collisions to the larger occupancies of pPb collisions and, finally, to the highest track multiplicity PbPb collisions. We find the efficiencies of muon tracking, identification, and triggering to be above 90% throughout most of the track multiplicity range. The momentum resolution and scale are unaffected by the detector occupancy. The excellent muon reconstruction of the CMS detector enables precision studies across all available collision systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

First study of polarized proton-proton scattering with small-𝑥 helicity evolution

We perform a phenomenological study of helicity-dependent parton distribution functions (PDFs) using small-𝑥 helicity evolution equations, incorporating for the first time single-inclusive jet production data in polarized proton-proton (𝑝⁢𝑝) scattering at parton momentum fractions 𝑥 <0.1. We also simultaneously include double-longitudinal spin asymmetries in inclusive and semi-inclusive deep-inelastic scattering probing 𝑥 <0.1. Employing the polarized small-𝑥 pure-glue calculation of 𝑝⁢𝑝 → 𝑔⁡𝑋 for the jet production cross section, we modify the large-𝑁 𝑐 &𝑁 𝑓 KPS-CTT evolution equations by setting 𝑁 𝑓 = 0 to replicate the large-𝑁𝑐 (pure-glue) limit, while retaining external quark flavors for the spinor field operators. We find that the 𝑝⁢𝑝 data have a considerable impact on the helicity PDFs at small 𝑥, reducing their uncertainties and leading to a total quark and gluon helicity in the proton for 𝑥 < 0.1 of −0.04 ±0.23. Combining our analysis with a recent JAM helicity PDF analysis of the world polarized data, which includes 𝑥 > 0.1, we find a total quark and gluon helicity contribution for 𝑥 >10 −7 of between 0.02 and 0.51.

Adamiak, Daniel [Michigan State University] (ORCID↗
DOE OSTI2023

Multidifferential study of identified charged hadron distributions in Z -tagged jets in proton-proton collisions at $\sqrt{s} =13$ TeV

Jet fragmentation functions are measured for the first time in proton-proton collisions for charged pions, kaons, and protons within jets recoiling against a Z boson. The charged-hadron distributions are studied longitudinally and transversely to the jet direction for jets with transverse momentum 20 < p T < 100 GeV and in the pseudorapidity range 2.5 < η <4. The data sample was collected with the LHCb experiment at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 1.64 fb –1 . Triple differential distributions as a function of the hadron longitudinal momentum fraction, hadron transverse momentum, and jet transverse momentum are also measured for the first time. This helps constrain transverse-momentum-dependent fragmentation functions. Differences in the shapes and magnitudes of the measured distributions for the different hadron species provide insights into the hadronization process for jets predominantly initiated by light quarks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Measurement of the production cross section for a W boson in association with a charm quark in proton–proton collisions at $\sqrt{s} = 13\,\hbox {TeV}$

The strange quark content of the proton is probed through the measurement of the production cross section for a W boson and a charm (c) quark in proton–proton collisions at a center-of-mass energy of 13$\,\text {Te}\hspace{-.08em}\text {V}$. The analysis uses a data sample corresponding to a total integrated luminosity of 138$\,\text {fb}^{-1}$ collected with the CMS detector at the LHC. The W bosons are identified through their leptonic decays to an electron or a muon, and a neutrino. Charm jets are tagged using the presence of a muon or a secondary vertex inside the jet. The $\hbox {W}+\hbox {c}$ production cross section and the cross section ratio $R_\textrm{c}^{\pm }= \sigma ({\hbox {W}}^{+}+\bar{\text {c}})/\sigma (\hbox {W}^{-}+{\textrm{c}})$ are measured inclusively and differentially as functions of the transverse momentum and the pseudorapidity of the lepton originating from the W boson decay. The precision of the measurements is improved with respect to previous studies, reaching 1% in $R_\textrm{c}^{\pm }= 0.950 \pm 0.005\,\text {(stat)} \pm 0.010 \,\text {(syst)} $. The measurements are compared with theoretical predictions up to next-to-next-to-leading order in perturbative quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of the W-boson mass and width with the ATLAS detector using proton–proton collisions at $\sqrt{s}=7$ TeV

Proton-proton collision data recorded by the ATLAS detector in 2011, at a centre-of-mass energy of 7 TeV, have been used for an improved determination of the W-boson mass and a first measurement of the W-boson width at the LHC. Recent fits to the proton parton distribution functions are incorporated in the measurement procedure and an improved statistical method is used to increase the measurement precision. The measurement of the W-boson mass yields a value of m w = 80,366.5 ± 9.8 (stat.) ± 12.5 (syst.) MeV = 80,366.5 ± 15.9 MeV, and the width is measured as Γ w = 2202 ± 32 (stat.) ± 34 (syst.) MeV = 2202 ± 47 MeV. The first uncertainty components are statistical and the second correspond to the experimental and physics-modelling systematic uncertainties. Both results are consistent with the expectation from fits to electroweak precision data. The present measurement of m w is compatible with and supersedes the previous measurement performed using the same data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

A priori predictions of the rotational constants for protonated formaldehyde and protonated methanol

Protonated formaldehyde and protonated methanol are candidate interstellar molecules and models for classes of protonated oxygen compounds. Ab initio molecular orbital theory has been used to compute rotational constants to guide spectroscopic searches both in the laboratory and in space. The ab initio results are empirically correct to account for systematic deficiencies in the theory and zero-point vibrational effects; they are expected to be accurate to about + or - 2 percent. For H2COH(+) the resultant constants are (in GHz) A = 194.3, B = 34.28, and C = 29.14; for H3COH2(+) A = 103.7, B = 21.18, and C = 20.30.

Defrees, D. J.↗
NASA NTRS1992

Proton affinity of methyl nitrate - Less than proton affinity of nitric acid

Several state-of-the-art ab initio quantum mechanical methods were used to investigate the equilibrium structure, dipole moments, harmonic vibrational frequencies, and IR intensities of methyl nitrate, methanol, and several structures of protonated methyl nitrate, using the same theoretical methods as in an earlier study (Lee and Rice, 1992) of nitric acid. The ab initio results for methyl nitrate and methanol were found to be in good agreement with available experimental data. The proton affinity (PA) of methyl nitrate was calculated to be 176.9 +/-5 kcal/mol, in excellent agreement with the experimental value 176 kcal/mol obtained by Attina et al. (1987) and less than the PA value of nitric acid. An explanation of the discrepancy of the present results with those of an earlier study on protonated nitric acid is proposed.

Lee, Timothy J.↗
NASA NTRS1995

Parameterized spectral distributions for meson production in proton-proton collisions

Accurate semiempirical parameterizations of the energy-differential cross sections for charged pion and kaon production from proton-proton collisions are presented at energies relevant to cosmic rays. The parameterizations, which depend on both the outgoing meson parallel momentum and the incident proton kinetic energy, are able to be reduced to very simple analytical formulas suitable for cosmic ray transport through spacecraft walls, interstellar space, the atmosphere, and meteorites.

Schneider, John P.↗
NASA NTRS1995

Parameterization of spectral distributions for pion and kaon production in proton-proton collisions

Accurate semi-empirical parameterizations of the energy-differential cross sections for charged pion and kaon production from proton-proton collisions are presented at energies relevant to cosmic rays. The parameterizations depend on the outgoing meson momentum and also the proton energy, and are able to be reduced to very simple analytical formulas suitable for cosmic-ray transport.

Schneider, John P.↗
NASA NTRS2000

Parameterized Cross Sections for Pion Production in Proton-Proton Collisions

An accurate knowledge of cross sections for pion production in proton-proton collisions finds wide application in particle physics, astrophysics, cosmic ray physics, and space radiation problems, especially in situations where an incident proton is transported through some medium and knowledge of the output particle spectrum is required when given the input spectrum. In these cases, accurate parameterizations of the cross sections are desired. In this paper much of the experimental data are reviewed and compared with a wide variety of different cross section parameterizations. Therefore, parameterizations of neutral and charged pion cross sections are provided that give a very accurate description of the experimental data. Lorentz invariant differential cross sections, spectral distributions, and total cross section parameterizations are presented.

Blattnig, Steve R.↗