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Results for “Proton structure”

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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ion acceleration from microstructured targets irradiated by high-intensity picosecond laser pulses

Structures on the front surface of thin foil targets for laser-driven ion acceleration have been proposed to increase the ion source maximum energy and conversion efficiency. While structures have been shown to significantly boost the proton acceleration from pulses of moderate-energy fluence, their performance on tightly focused and high-energy lasers remains unclear. Here, we report the results of laser-driven three-dimensional (3D)-printed microtube targets, focusing on their efficacy for ion acceleration. Using the high-contrast (~10 12) PHELIX laser (150 J, 10 21 W / cm 2 ), we studied the acceleration of ions from 1-μm-thick foils covered with micropillars or microtubes, which we compared with flat foils. The front-surface structures significantly increased the conversion efficiency from laser to light ions, with up to a factor of 5 higher proton number with respect to a flat target, albeit without an increase of the cutoff energy. An optimum diameter was found for the microtube targets. Our findings in this work are supported by a systematic particle-in-cell modeling investigation of ion acceleration using 2D simulations with various structure dimensions. Simulations reproduce the experimental data with good agreement, including the observation of the optimum tube diameter, and reveal that the laser is shuttered by the plasma filling the tubes, explaining why the ion cutoff energy was not increased in this regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Visualizing group II intron dynamics between the first and second steps of splicing

Group II introns are ubiquitous self-splicing ribozymes and retrotransposable elements evolutionarily and chemically related to the eukaryotic spliceosome, with potential applications as gene-editing tools. Recent biochemical and structural data have captured the intron in multiple conformations at different stages of catalysis. Here, we employ enzymatic assays, X-ray crystallography, and molecular simulations to resolve the spatiotemporal location and function of conformational changes occurring between the first and the second step of splicing. We show that the first residue of the highly-conserved catalytic triad is protonated upon 5’-splice-site scission, promoting a reversible structural rearrangement of the active site (toggling). Protonation and active site dynamics induced by the first step of splicing facilitate the progression to the second step. Our insights into the mechanism of group II intron splicing parallels functional data on the spliceosome, thus reinforcing the notion that these evolutionarily-related molecular machines share the same enzymatic strategy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Proton transfer kinetics of transition metal hydride complexes and implications for fuel-forming reactions

Proton transfer reactions involving transition metal hydride complexes are prevalent in a number of catalytic fuel-forming reactions, where the proton transfer kinetics to or from the metal center can have significant impacts on the efficiency, selectivity, and stability associated with the catalytic cycle. Here, this review correlates the often slow proton transfer rate constants of transition metal hydride complexes to their electronic and structural descriptors and provides perspective on how to exploit these parameters to control proton transfer kinetics to and from the metal center. A toolbox of techniques for experimental determination of proton transfer rate constants is discussed, and case studies where proton transfer rate constant determination informs fuel-forming reactions are highlighted. Opportunities for extending proton transfer kinetic measurements to additional systems are presented, and the importance of synergizing the thermodynamics and kinetics of proton transfer involving transition metal hydride complexes is emphasized.

08 HYDROGEN↗
DOE OSTI2020

Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions

The self-consistent iterative multistate empirical valence bond (SCI-MS-EVB) method is used to analyze the structure, thermodynamics, and dynamics of hydrochloric acid solutions. The reorientation timescales of irreversible proton transport are elucidated by simulating 0.43 M, 0.85 M, 1.68 M, and 3.26 M HCl solutions at 270 K, 285 K, 300 K, 315 K, and 330 K. The results indicate increased counter-ion pairing with increasing concentration, which manifests itself via a reduced hydronium oxygen–chloride (O*-Cl) structuring in the radial distribution functions. Increasing ionic concentration also reduces the diffusion of the hydrated excess protons, principally by reducing the contribution of the Grotthuss proton hopping (shuttling) mechanism to the overall diffusion process. In agreement with prior experimental findings, a decrease in the activation energy of reorientation timescales was also observed, which is explicitly explained using activated rate theory and an energy-entropy decomposition of the state-averaged radial distribution functions. Furthermore, these results provide atomistic verification of suggestions from recent two-dimensional infrared spectroscopy experiments that chloride anions (as opposed to hydrated excess protons) create entropic barriers to proton transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural chemistry of penta- and hexanitrato thorium($\tiny{IV}$) complexes isolated using N–H donors

In this study, a series of fifteen tetravalent thorium phases were prepared. The compounds were isolated from acidic aqueous nitrate solutions using protonated nitrogen heterocycles of varying hydrogen-bond donation strength. Structural analysis via single crystal X-ray diffraction showed that the structures are built from pentanitrato, [Th(NO 3 ) 5 (H 2 O) 2 ] 1- , and hexanitrato, [Th(NO 3 ) 6 ] 2- , molecular units, with the latter being far more prevalent in the solid state. The vibrational properties of the compounds were examined using Raman and IR spectroscopy; the spectra are dominated by stretches characteristic of nitrate and the organic ions. The relative energetics of nitrate complexation was examined using electronic structure theory. These results confirmed that there are clear thermodynamic sinks for the penta- and hexanitrato structural units that were observed experimentally. Additionally, electrostatic surface potentials (ESPs) were calculated in an effort to better understand the counterion stabilization of the complexes. The ESP surfaces showed that the position of the water and nitrate molecules and the coordination geometry of the metal complex had a clear effect on the polarizability of the two structural motifs. Despite limited speciation of the Th–nitrate structural units, the compounds exhibit rich supramolecular chemistry resulting from hydrogen bonding of the Th complexes with the organic N–H donors and π–π stacking interactions from the protonated N-heterocycles.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural determinants for pH-dependent activation of a plant metacaspase

Arabidopsis thaliana metacaspase 9 (AtMC9) plays roles in clearing dead cells, forming xylem vessels, and regulating immunity and programmed cell death in plants. The protease's activation is controlled by pH levels, but the exact structural mechanism behind this has not been elucidated. In this work, high-resolution crystal structures for AtMC9 at active (pH 5.5 and pH 4.2) and inactive (pH 7.5) conditions are reported. The three structures are similar except for local conformations where their hydrogen bonding interactions with solvents are mediated through the protonation of specific titratable amino acid residues' side chains. By combining structural analysis, molecular dynamics simulations under constant pHs, and biochemical assays coupled with site-directed mutagenesis, we show that the regulation of AtMC9 activation involves multiple titratable glutamate and histidine residues across the three domains of p20, linker, and p10. Specifically, deprotonated Glu112, His193, and His208 can suppress AtMC9 proteolytic activity, while protonation of Glu255 and His307 at acidic pH may promote it. This study provides valuable insights into the pH-dependent activation of AtMC9 and could potentially lead to improving crops with enhanced immunity and controlled cell death, ultimately increasing agricultural productivity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Electrochemical Proton Insertion Modulates the Hydrogen Evolution Reaction on Tungsten Oxides

Development of new electrocatalysts for the hydrogen evolution reaction (HER) could reduce dependence on Pt and other rare metals and enable large-scale production of hydrogen with near-zero carbon emissions. Mechanistic insight into the electrocatalytic activity of a material helps to accelerate the development of new electrocatalysts. Alternative electrocatalyst materials such as transition metal oxides and sulfides can undergo insertion reactions that change their properties. Recent reports indicate that the presence of inserted ions can influence electrocatalytic activity. In this work, we utilized a materials chemistry approach to understand the role of proton insertion on the HER activity of layered tungsten oxide hydrates (WO 3 ∙xH 2 O, x = 1, 2). We synthesized a series of tungsten oxide hydrates along with an octylamine-pillared tungsten oxide (OA-WO 3 ). We used cyclic voltammetry to study the electrochemical reactivity of each material and performed ex situ X-ray diffraction and Raman spectroscopy to understand bulk and surface structural changes during electrochemical cycling. We show an inverse relationship between the degree of proton insertion and HER overpotential in tungsten oxides: the lack of proton insertion leads to a high overpotential for the HER. We discuss three hypotheses for how proton insertion leads to HER activity in WO 3 ∙xH 2 O: 1) proton insertion changes the electronic band structure of WO 3 ∙xH 2 O, 2) the presence of bulk protons can influence ΔG H,ads at the surface sites, and 3) inserted protons may participate in the HER mechanism on WO 3 ∙xH 2 O. Overall, this work shows the critical role of proton insertion in enabling high HER activity in tungsten oxides.

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

Observation of structure in the J/ψ-pair mass spectrum

Using proton-proton collision data at centre-of-mass energies of $\sqrt{s}$ = 7, 8 and 13 TeV recorded by the LHCb experiment at the Large Hadron Collider, corresponding to an integrated luminosity of 9 fb -1 , the invariant mass spectrum of J/ψ pairs is studied. A narrow structure around 6.9 GeV/c 2 matching the lineshape of a resonance and a broad structure just above twice the J/ψ mass are observed. The deviation of the data from nonresonant J/ψ-pair production is above five standard deviations in the mass region between 6.2 and 7.4 GeV/c 2 , covering predicted masses of states composed of four charm quarks. The mass and natural width of the narrow X(6900) structure are measured assuming a Breit-Wigner lineshape.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Engineering of a Coupled Nanocomposite as a High-Performance Protonic Ceramic Fuel Cell Cathode

The lack of high-performance cathode catalysts is a salient issue that bedeviled the commercialization of protonic ceramic fuel cells (PCFCs). Here, in this work, we report a remarkable electrocatalytic activity and stability enhancement of cathode electrodes by engineering a coupled nanocomposite. The as-prepared Pr 0.3 (Ba 0.5 Sr 0.5 ) 0.7 Co 0.8 Fe 0.2 O 3−δ nanocomposite possesses a bulk cubic phase on which homogeneous and intimate orthorhombic PrCo 0.5 Fe 0.5 O 3−δ nanoparticles are uniformly decorated. X-ray diffraction and Raman spectroscopy reveal the excellent thermal stability of the nanocomposite. It achieves a high peak power density of 1.02 W cm –2 based on protonic electrolytes at 600 °C. No noticeable structural degradation is observed over ∼210 h at 550 °C according to scanning electron microscopy analysis. This work demonstrates an effective strategy to boost the performance of perovskite oxides for PCFCs via nanocomposite engineering. It may apply to other catalyst designs and discoveries, such as for batteries, electrolyzers, and membrane reactors.

08 - HYDROGEN↗
DOE OSTI2022

Measurement of Transverse Spin Dependent Azimuthal Correlations of Charged Pion(s) in $p^{\uparrow} p$ Collisions at $\sqrt s = 200$ GeV at STAR

At the leading twist, the transversity distribution function, h^{q}_{1}(x) h 1 q ( x ) , where x x is the longitudinal momentum fraction of the proton carried by quark q q , encodes the transverse spin structure of the nucleon. Extraction of it is difficult because of its chiral-odd nature. In transversely polarized proton-proton collisions ( p^\uparrow p p ↑ p ), h_{1}^{q}(x) h 1 q ( x ) can be coupled with another chiral-odd partner, a spin-dependent fragmentation function (FF). The resulting asymmetries in hadron(s) azimuthal correlations directly probe h_{1}^{q}(x) h 1 q ( x ) . We report the measurement of correlation asymmetries for charged pion(s) in p^\uparrow p p ↑ p , through the Collins and the Interference FF channel.

Pokhrel, Babu↗
DOE OSTI2025

Deviations from the Isobaric Multiplet Mass Equation due to Threshold States

Recent studies have completed the A=16 isospin quintets for states with J π =0 + and 2 + . The dependence of their masses as a function of isospin projection shows evidence for deviations from quadratic behavior indicating isospin violation beyond the expectation from two-body forces. The deviation is most pronounced for the 2 + states. Predictions from the shell model embedded in the continuum (SMEC) allow us to explain that this isospin violation is associated with a modification of the nuclear structure due to the open-quantum-system nature of the proton-rich members of the quintet. In particular, the 0 + and 2 + states in 16 Ne and the 2 + state in 16 F are threshold resonances located just above a proton-decay threshold where s-wave coupling to the continuum is expected. The measured deviations of these threshold states from the quadratic behavior of the remaining members of the multiplets makes it possible to obtain information on the magnitude and the energy dependence of the continuum-coupling energy correction. Finally, continuum coupling is also indicated for the ground state of 8 C, but this time through p-wave coupling

coulomb energies & analogue states↗
DOE OSTI2021

Revealing the structure of light pseudoscalar mesons at the electron–ion collider

The questions of how the bulk of the Universe's visible mass emerges and how it is manifest in the existence and properties of hadrons are profound, and probe the heart of strongly interacting matter. Paradoxically, the lightest pseudoscalar mesons appear to be key to a further understanding of the emergent mass and structure mechanisms. These mesons, namely, the pion and kaon, are the Nambu-Goldstone boson modes of quantum chromodynamics (QCD). Unravelling their partonic structure and the interplay between emergent and Higgs-boson mass mechanisms is a common goal of three interdependent approaches - continuum QCD phenomenology, lattice-regularised QCD, and the global analysis of parton distributions - linked to experimental measurements of hadron structure. Experimentally, the anticipated electron-ion collider will enable a revolution in our ability to study pion and kaon structures, accessed by scattering from the 'meson cloud' of the proton through the Sullivan process. With the goal of enabling a suite of measurements that can address these questions, we examine key reactions that identify the critical detector-system requirements needed to map tagged pion and kaon cross-sections over a wide range of kinematics. The excellent prospects for extracting pion structural, functional, and form-factor data are outlined, and similar prospects for kaon structures are discussed in the context of a worldwide programme. Finally, the successful completion of the programme outlined herein will deliver deep, far-reaching insights into the emergence of pions and kaons, their properties, and their role as QCD's Goldstone boson modes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Neutron skins probed in proton knockout from neutron-rich nuclei

Proton-induced quasifree knockout reactions provide a powerful probe of nuclear single-particle structure and reaction dynamics in both stable and neutron-rich nuclei. Here, in this work, we develop a unified theoretical framework for the calculation of inclusive (𝑝, 2⁢𝑝) and sequential (𝑝, 3⁢𝑝) reaction cross sections and fragment momentum distributions at intermediate and relativistic energies. The approach is based on a probabilistic extension of Glauber multiple-scattering theory combined with microscopic nuclear densities obtained from Hartree-Fock-Bogoliubov calculations using Skyrme energy-density functionals. We focus in particular on the sensitivity of total cross sections and longitudinal momentum dispersions to neutron-skin thickness along isotopic chains. Our results indicate that both (𝑝, 2⁢𝑝) and (𝑝, 3⁢𝑝) reactions exhibit a systematic decrease of cross section and momentum width with increasing neutron excess, reflecting enhanced attenuation and surface bias induced by neutron skins. The effect is significantly stronger for two-proton removal, suggesting that (𝑝, 3⁢𝑝) reactions may offer enhanced sensitivity to isovector nuclear structure. These findings establish proton-induced knockout reactions as complementary hadronic probes of neutron skins and the density dependence of the nuclear symmetry energy.

direct reactions↗
DOE OSTI2026

Comparison of time-resolved photoluminescence and deep-level transient spectroscopy defect evaluations in an InAs nBn detector subjected to in situ and ex situ 63 MeV proton irradiation

Deep-level transient spectroscopy and temperature-dependent time-resolved photoluminescence experiments are performed on identical InAs nBn photodetector structures as a function of in situ and ex situ 63 MeV proton irradiation to assess their generation and recombination dynamics. Pre-irradiation, the n-type InAs absorbing region, exhibits a steadily increasing minority carrier lifetime with increasing temperature, providing evidence that excited minority carriers may be recombining via shallow defect levels. From deep-level transient spectroscopy, two features are found between 10 and 275 K: a low temperature broad “shoulder,” which suggests emission from multiple shallow electron defect levels with energies <29 meV and a high temperature minimum occurring at ∼230 K with an activation energy of 539 meV, which suggests a defect in the barrier layer in the device. Two similar nBn detectors are then subjected to 63 MeV proton irradiation in step doses and measured between steps. One experiment is performed in situ with an nBn held at ∼10 K during dosing, and the other experiment is performed ex situ with a similar nBn held at room temperature for dosing. The ex situ dosing results in an evaluation of the defect introduction rate that is three to four times lower than in situ due to partial annealing of the proton-induced displacement damage at room temperature. The results of these two experiments are then compared with the dose-dependent recombination rate analysis, resulting in an estimated recombination defect cross section of 1.6 × 10 −13 cm 2 for the shallow shoulder defect.

Carrasco, Rigo A. [Air Force Research Laboratory (↗
DOE OSTI2021

First β-decay spectroscopy of 135 In and new β-decay branches of 134 In

The β decay of the neutron-rich 134 In and 135 In was investigated experimentally in order to provide new insights into the nuclear structure of the tin isotopes with magic proton number Z=50 above the N=82 shell. The β-delayed γ-ray spectroscopy measurement was performed at the ISOLDE facility at CERN, where indium isotopes were selectively laser-ionized and on-line mass separated. Three β-decay branches of 134 In were established, two of which were observed for the first time. Population of neutron-unbound states decaying via γ rays was identified in the two daughter nuclei of 134 In, 134 Sn and 133 Sn, at excitation energies exceeding the neutron separation energy by 1 MeV. The β-delayed one- and two-neutron emission branching ratios of 134 In were determined and compared with theoretical calculations. The β-delayed one-neutron decay was observed to be dominant β-decay branch of 134 In even though the Gamow-Teller resonance is located substantially above the two-neutron separation energy of 134 Sn. Transitions following the β decay of 135 In are reported for the first time, including γ rays tentatively attributed to 135 Sn. In total, six new levels were identified in 134 Sn on the basis of the βγγ coincidences observed in the 134 In and 135 Inβ decays. A transition that might be a candidate for deexciting the missing neutron single-particle 13/2 + state in 133 Sn was observed in both β decays and its assignment is discussed. Experimental level schemes of 134 Sn and 135 Sn are compared with shell-model predictions. Using the fast timing technique, half-lives of the 2 + , 4 + , and 6 + levels in 134 Sn were determined. From the lifetime of the 4 + state measured for the first time, an unexpectedly large B(E2;4 + → 2 + ) transition strength was deduced, which is not reproduced by the shell-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Search for CP violation in t$\overline{\textrm{t}}$H and tH production in multilepton channels in proton-proton collisions at $\sqrt{s}$ = 13 TeV

The charge-parity (CP) structure of the Yukawa interaction between the Higgs (H) boson and the top quark is measured in a data sample enriched in the t$\overline{t}$H and tH associated production, using 138 fb -1 of data collected in proton-proton collisions at $\sqrt{s}$ = 13 TeV by the CMS experiment at the CERN LHC. The study targets events where the H boson decays via H → WW or H → ττ and the top quarks decay via t → Wb: the W bosons decay either leptonically or hadronically, and final states characterized by the presence of at least two leptons are studied. Machine learning techniques are applied to these final states to enhance the separation of CP -even from CP -odd scenarios. Two-dimensional confidence regions are set on $κ$ t and $\widetilde{k}$t, which are respectively defined as the CP -even and CP -odd top-Higgs Yukawa coupling modifiers. No significant fractional CP -odd contributions, parameterized by the quantity |$f^{Htt}_{CP}$| are observed; the parameter is determined to be |$f^{Htt}_{CP}$| = 0.59 with an interval of (0.24, 0.81) at 68% confidence level. The results are combined with previous results covering the H → ZZ and H → γγ decay modes, yielding two- and one-dimensional confidence regions on $κ$ t and $\widetilde{k}$t, while |$f^{Htt}_{CP}$| is determined to be |$f^{Htt}_{CP}$| = 0.28 with an interval of |$f^{Htt}_{CP}$| < 0.55 at 68% confidence level, in agreement with the standard model CP -even prediction of |$f^{Htt}_{CP}$| = 0.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A requirement for an active proton delivery network supports a compound I-mediated C–C bond cleavage in CYP51 catalysis

CYP51 enzymes (sterol 14α-demethylases) are cytochromes P450 that catalyze multistep reactions. The CYP51 reaction occurs in all biological kingdoms and is essential in sterol biosynthesis. It removes the 14α-methyl group from cyclized sterol precursors by first forming an alcohol, then an aldehyde, and finally eliminating formic acid with the introduction of a Δ14–15 double bond in the sterol core. The first two steps are typical hydroxylations, mediated by an electrophilic compound I mechanism. The third step, C–C bond cleavage, has been proposed to involve either compound I (i.e. FeO 3+ ) or, alternatively, a proton transfer-independent nucleophilic ferric peroxo anion (compound 0, i.e. Fe 3+ O 2 – ). In this work, using comparative crystallographic and biochemical analyses of WT human CYP51 (CYP51A1) and its D231A/H314A mutant, whose proton delivery network is destroyed (as evidenced in a 1.98-Å X-ray structure in complex with lanosterol), we demonstrate that deformylation of the 14α-carboxaldehyde intermediate requires an active proton relay network to drive the catalysis. These results indicate a unified, compound I-based mechanism for all three steps of the CYP51 reaction, as previously established for CYP11A1 and CYP19A1. We anticipate that our approach can be applied to mechanistic studies of other P450s that catalyze multistep reactions, such as C–C bond cleavage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗