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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Thermonuclear reaction rate of 29 Si(p,γ) 30 P

The thermonuclear rate of the 29 Si(p,γ) 30 P reaction impacts the 29 Si abundance in classical novae. A reliable reaction rate is essential for testing the nova paternity of presolar stardust grains. At present, the fact that no classical nova grains have been unambiguously identified in primitive meteorites among thousands of grains studied is puzzling, considering that classical novae are expected to be prolific producers of dust grains. We investigated the 29 Si + p reaction at center-of-mass energies of 200–420 keV, and present improved values for resonance energies, level excitation energies, resonance strengths, and branching ratios. One new resonance was found at a center-of-mass energy of 303 keV. For an expected resonance at 215 keV, an experimental upper limit could be determined for the strength. We evaluated the level structure near the proton threshold, and present new reaction rates based on all the available experimental information. Our new reaction rates have much reduced uncertainties compared with previous results at temperatures of T ≥ 140 MK, which are most important for classical nova nucleosynthesis. Furthermore, future experiments to improve the reaction rates at lower temperatures are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Inclusive and exclusive electron scattering data analysis from Jefferson Lab experiment E12-14-012

Since the first observations of neutrino oscillation, neutrino experiments have come a long way toward precise measurements of the neutrino oscillation parameters, but some obstacles still remain. The next generation of oscillation experiments, including the Deep Underground Neutrino Experiment (DUNE), will be using the Liquid Argon Time Projection Chambers (LArTPCs) with natural argon as the neutrino target material. A precise model of the neutrino cross section on argon does not exist, which is a source of significant uncertainty in such experiments. The E12-14-012 experiment at Jefferson Lab seeks to help remedy this via electron scattering measurements on argon and titanium targets. The experiment collected both inclusive (e,e') and exclusive (e,e'p) data at a wide range of kinematics with the intent to measure the electron-nucleus cross section and thus derive a spectral function for argon that can be used with neutrino experiments. The use of titanium in this experiment stems from the equivalent shell structure that its protons share with the neutrons in argon, which will be crucial in oscillation experiments but cannot be measured directly in electron scattering. This thesis collects several papers which present results from the E12-14-012 experiment. These results include the inclusive (e,e') cross sections for carbon, titanium, argon, and aluminum at a beam energy of 2.22 GeV and a scattering angle of 15.54 deg with uncertainty of less than 5%. Also included are the first results of the exclusive (e,e'p) cross section on argon and titanium.

Murphy, Matthew D.↗
DOE OSTI2025

Proton Spin from Small-x With Constraints from the Valence Quark Model

We apply the valence quark model to constrain the non-perturbative initial condition for the small-x helicity evolution. The remaining free parameters are constrained by performing a global analysis to the available polarized small-x deep inelastic scattering data. A good description of the world data is obtained with only 8 free parameters. The model parameters are tightly constrained by the data, allowing us to predict the proton polarized structure-function to be negative at small x. Furthermore, we obtain the small-x quark and gluon spins, depending on the applied running coupling prescription.

Adamiak, Daniel [Thomas Jefferson National Acceler↗
DOE OSTI2024

Threshold charmonium photoproduction with GlueX

We report the total and differential cross sections for J/ψ photoproduction obtained using the large acceptance GlueX spectrometer at the 12 GeV JLab accelerator over the full near-threshold kinematic region. The GlueX experiment uses tagged linearly-polarized photon beam from coherent Bremsstrahlung off a thin diamond. Charmonium photoproduction near threshold, under certain assumptions including gluon exchange and factorization, can be used to study important aspects of the gluon structure of the proton, such as the gluon GPD, the gravitational form factors, the mass radius of the proton, and the anomalous contribution to the proton mass. In the measured cross sections we find evidence for possible contributions beyond gluon exchange. The results are compared to a wide range of theoretical predictions including GPD calculations and models with open-charm intermediate states. Photoproduction near threshold of charmonium states with opposite-to-photon parity offer another opportunity, complementary to the J/ψ, to understand the reaction mechanism of the charmonium photoproduction. While we see some evidence for such states, comprehensive studies of such higher-mass charmonia can be done only with the proposed JLab energy upgrade. An electron beam energy of up to 22 GeV significantly increases the photon flux and polarization in the corresponding threshold regions allowing for precise cross section and polarization measurements there.

Pentchev, Lubomir↗
DOE OSTI2021

J/Psi Photoproduction Near Threshold With CLAS12

The structure of the proton is comprised of quarks and a sea of gluons. A mechanism that can extract the characteristics of the hidden-color correlations of the nuclear wavefunction is the production of charm near threshold. Due to the fact that momentum transfer is large near threshold in the production of J/ψ , all three valence quarks must act coherently to ex- change energy for the reaction to occur. Models have been developed to predict the nature of J/ψ photoproduction at these specific energies. These include production mechanisms with the two-gluon and three-gluon exchanges. The transferred momentum dependence of the differential cross sections are sensitive to the gluonic form factors, which describe the distribution of color charge in the proton. The CLAS12 detector is capable of measuring J/ψ photoproduction at the energy range close to the threshold. Work showcased in this dissertation encompasses the preparation of the CLAS12 experiments, including the optimization of tracking reconstruction through the study of the Torus magnetic field. In terms of software, contributions were made to the CLAS12 Event Builder, a key stage of reconstruction where event-by-event information is summarized for efficient data analysis. After the run periods were successfully completed, analysis of the RG-A data commenced and an analysis framework was developed to measure the differential and total cross sections of J/ψ photoproduction in Hall B.

Newton, Joseph↗
DOE OSTI2024

Gas permeable fluoropolymers and ionomers

Novel copolymers that are fluoropolymers including a first repeat unit that is fluorinated and cyclic and a second repeat unit from a trifluorovinyl methylene ether monomer having sulfur or sulfone functionality in the pendant group are disclosed. The copolymers have relatively high gas permeability as a result of a cyclic repeat unit in the copolymer backbone and ionomers from oxidation of the sulfur containing functionality are particularity useful in the cathode structure of a proton exchange membrane fuel cell.

Lousenberg, Robert Daniel↗
DOE OSTI2026

Probing the flavour structure of dimension-6 EFT operators in multilepton final states in proton-proton collisions at $\sqrt{s}=13$ TeV

An analysis of the flavour structure of dimension-6 effective field theory (EFT) operators in multilepton final states is presented, focusing on the interactions of quarks with Z bosons. For the first time, the flavour structure of these operators is disentangled by simultaneously probing the interactions with different quark generations. The analysis targets the associated production of a top quark pair and a Z boson, as well as diboson processes in final states with at least three leptons, which can be electrons or muons. The data were recorded by the CMS experiment in the years 2016–2018 in proton-proton collisions at a centre-of-mass energy of 13 TeV and correspond to an integrated luminosity of 138 fb −1 . Consistency with the standard model of particle physics is observed and limits are set on the selected Wilson coefficients, split into couplings to light- and heavy-quark generations.

Flavour Physics↗
DOE OSTI2026

pH-Driven Restructuring of Hydration Layers and Cation Adsorption at the Alumina–Water Interface

Oxide−water interfaces underpin ion separations, catalysis, and electrochemical energy technologies, where the electrical double layer (EDL) controls adsorption, transport, and reactivity. However, the molecular-scale links between pHdependent surface protonation, hydration-layer structure, and counterion adsorption remain poorly defined. Here, we combine in situ crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR) with streaming potential measurements and ab initio molecular dynamics (AIMD) simulations to resolve the chemical and structural evolution of the EDL at the single-crystal alumina (012)−water interface in 10 mM Rb + over pH 3−12. CTR measurements reveal two distinct adsorbed water layers at ∼2.2 and ∼3.5 Å above the surface. Each water layer shifts toward the substrate at transition pHs near 6.5 and 10.6, respectively, reflecting changes in primary hydration layer structure in response to the deprotonation of bridging and terminal aluminol groups. RAXR shows a 10-fold increase in Rb + coverage and a decrease in mean adsorption height from ∼3.5 to ∼2.7 Å with increasing pH, indicating enhanced counterion binding accompanied by Stern layer contraction. Streaming potential measurements demonstrate that the zeta potential, i.e., the potential at the hydrodynamic shear plane, is positive at pH 3 and becomes negative at pH ≥ 3.5. The negative charge magnitude increases with increasing pH, consistent with progressive surface deprotonation at higher pH. AIMD identifies inner- and outer-sphere Rb+ complexes whose adsorption heights and coordination geometries depend sensitively on the protonation state of surface oxygens, providing atomistic support for the experimentally inferred trends. These measurements establish two discrete, site-specific pH transitions in hydration-layer structure that track aluminol (de)protonation and quantitatively link them to a pH-driven contraction of the Stern layer (increasing Rb + coverage and decreasing adsorption height). This provides a direct structural basis for connecting surface acid−base chemistry to ion binding distances at an oxide−water interface.

Adsorption↗
DOE OSTI2026

pH-Driven Restructuring of Hydration Layers and Cation Ad-sorption at the Alumina-Water Interface

Oxide-water interfaces underpin ion separation, catalysis, and electrochemical energy technologies, where the electrical double layer (EDL) controls adsorption, transport, and reactivity. Yet, the molecular-scale link between pH-dependent surface protonation, hydration-layer structure, and counter-ion adsorption remains poorly defined. Here, we combine in situ crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR) with streaming potential measurements and ab initio molecular dynamics (AIMD) simulations to resolve the chemical and structural evolution of the EDL at the single-crystal alumina (012)-water interface in 10 mM Rb+ over pH 3-12. CTR measurements reveal two distinct adsorbed water layers at ~2.2 and ~3.5 Å above the surface that each shift toward the substrate at transition pHs near 6.5 and 10.6, respectively, directly reflecting changes in primary hydration layer structure in response to the deprotonation of bridging and terminal aluminol groups. RAXR shows a 10-fold increase in Rb+ coverage and a decrease in mean adsorption height from ~3.5 to ~2.7 Å with increasing pH, indicating enhanced counter-ion binding accompanied by Stern layer contraction. Streaming potential measurements demonstrate that the zeta potential, i.e., potential at the hydrodynamic shear plane, is positive at pH 3 and becomes negative at pH ≥3.5. This negative charge magnitude increases with increasing pH, consistent with progressive surface deprotonation at higher pH. AIMD identifies inner- and outer-sphere Rb+ complexes whose adsorption heights and coordination geometries depend sensitively on the protonation state of surface oxygens, providing atomistic support for the experimentally inferred trends. These measurements establish two discrete, site-specific pH transitions in hydration-layer structure that track aluminol (de)protonation and quantitatively link them to a pH-driven contraction of the Stern layer (increasing Rb+ coverage and decreasing adsorption height). This provides a direct structural basis for connecting surface acid-base chemistry to ion binding distances at an oxide-water interface.

Electrical double layer (EDL), Surface protonation↗
DOE OSTI2025

Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, Are Intrinsically Correlated to the Structural Disorder

Interfacial charge transfer reactions involving protons and/or electrons are fundamental to heterogeneous catalysis and many other reactions relevant to energy, chemical, and biological sectors. Metal–organic frameworks (MOFs) with redox-active metal-oxo nodes have emerged as candidate materials to examine these reactions with near-atomic-level precision, given their crystalline nature. Here, we employed a colloidally stable, Ti-based MOF, Ti-MIL-125, with different crystal sizes to examine catalytically relevant charge transfer thermodynamics. The Ti 8 (μ 2 -O) 8 (μ 2 -OH) 4 nodes structurally mimic TiO 2 , which has shown some PCET reactivity toward reactions of H 2 , O 2 , and others. In this report, we have demonstrated that a change in crystal size induces different amounts of structural disorder to the Ti-oxo node, further changing the thermodynamics of proton/electron/hydrogen-atom transfer reactions. Using electrochemical open-circuit potential (E OCP ) measurements, we have determined that all crystallites undergo a 1H + /1e – redox reaction, which, given the stoichiometry, can be considered as a net H atom transfer (HAT) reaction. The thermodynamics of this HAT reaction, the Ti 3+ O–H bond dissociation free energy (BDFE), was dependent on the crystal size of the MOF, as the decrease in crystal size induced more structural disorder. Our computational calculations have indicated that this difference in BDFE is due to a local change in the geometry of Ti cations, rather than the commonly invoked defects, such as the “missing-linker” defect sites. Individual proton/electron transfer (PT/ET) thermodynamics were also highly dependent on the crystal sizes. These were probed using pK a or band gaps (E g ), respectively. These findings suggest that, particularly when MOFs are nanosized with a large amount of structural disorder, they should no longer be considered “true” single-site catalysts; this is an implicit, but widespread assumption within the MOF-based catalysis field. Implications of these findings will be contrasted with structurally similar metal oxides like TiO 2 and other redox-active MOFs.

Bond dissociation free energy↗
DOE OSTI2023

Structural Changes to the Gd‐DTPA Complex at Varying Ligand Protonation State

Abstract Diethylenetriaminepentaacetic acid (DTPA) is a chelating agent whose complex with the Gd 3+ ion is used in medical imaging. DTPA is also used in lanthanide‐actinide separation processes. As protonation of the DTPA ligand can facilitate dissociation of the Gd 3+ ion from the Gd‐DTPA complex, this work investigates the coordination structures of the aqueous Gd 3+ ion and its environment when chelated by DTPA in eight different DTPA protonation states. Both classical and ab initio molecular dynamics (MD) simulations are conducted to model the solvated complexes. Extended X‐ray absorption fine structure (EXAFS) measurements of the Gd 3+ aqua ion, and the Gd‐DTPA complex at pH 1 and 11, are compared to EXAFS spectra predicted from the MD simulations to verify the accuracy of the MD structures. The findings of this work provide atomic‐level details into the fluctuating Gd‐DTPA complex environment as the DTPA ligand gradually detaches from the Gd 3+ ion with increased protonation.

Chemistry↗
DOE OSTI2023

A multidimensional study of the structure function ratio $\sigma_{LT'}$/$\sigma_0$ from hard exclusive $\pi^+$ electro-production off protons in the GPD regime

A multidimensional extraction of the structure function ratio σ LT' /σ 0 from the hard exclusive $\vec{e}$p → e'nπ+ reaction above the resonance region has been performed. The study was done based on beam-spin asymmetry measurements using a 10.6 GeV incident electron beam on a liquid-hydrogen target and the CLAS12 spectrometer at Jefferson Lab. The measurements focus on the very forward regime (t/Q 2 $\ll$ 1) with a wide kinematic range of x B in the valence regime (0.17 < x B < 0.55), and virtualities Q 2 ranging from 1.5 GeV 2 up to 6 GeV 2 . The results and their comparison to theoretical models based on Generalized Parton Distributions demonstrate the sensitivity to chiral-odd GPDs and the directly related tensor charge of the nucleon. In addition, the data is compared to an extension of a Regge formalism at high photon virtualities. It was found that the Regge model provides a better description at low Q 2 , while the GPD model is more appropriate at high Q 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of V o complex

Rotary vacuolar adenosine triphosphatases (V-ATPases) drive transmembrane proton transport through a Vo proton channel subcomplex. Despite recent high-resolution structures of several rotary ATPases, the dynamic mechanism of proton pumping remains elusive. Here, we determined a 2.7-Å cryo–electron microscopy (cryo-EM) structure of yeast V o proton channel in nanodisc that reveals the location of ordered water molecules along the proton path, details of specific protein-lipid interactions, and the architecture of the membrane scaffold protein. Moreover, we uncover a state of V o that shows the c-ring rotated by ~14°. Molecular dynamics simulations demonstrate that the two rotary states are in thermal equilibrium and depict how the protonation state of essential glutamic acid residues couples water-mediated proton transfer with c-ring rotation. Our cryo-EM models and simulations also rationalize a mechanism for inhibition of passive proton transport as observed for free V o that is generated as a result of V-ATPase regulation by reversible disassembly in vivo.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Analysis of the CP structure of the Yukawa coupling between the Higgs boson and τ leptons in proton-proton collisions at $\sqrt{s}$ = 13 TeV

The first measurement of the CP structure of the Yukawa coupling between the Higgs boson and τ leptons is presented. The measurement is based on data collected in proton-proton collisions at s√ = 13 TeV by the CMS detector at the LHC, corresponding to an integrated luminosity of 137 fb -1 . Our analysis uses the angular correlation between the decay planes of τ leptons produced in Higgs boson decays. The effective mixing angle between CP-even and CP-odd τ Yukawa couplings is found to be -1 ± 19°, compared to an expected value of 0 ± 21° at the 68.3% confidence level. The data disfavour the pure CP-odd scenario at 3.0 standard deviations. The results are compatible with predictions for the standard model Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure

Acetylcholinesterase (AChE) catalyzes hydrolysis of acetylcholine thereby terminating cholinergic nerve impulses for efficient neurotransmission. Human AChE (hAChE) is a target of nerve agent and pesticide organophosphorus compounds that covalently attach to the catalytic Ser203 residue. Reactivation of inhibited hAChE can be achieved with nucleophilic antidotes, such as oximes. Understanding structural and electrostatic (i.e. protonation states) determinants of the catalytic and reactivation processes is crucial to improve design of oxime reactivators. Here we report X-ray structures of hAChE conjugated with a reversible covalent inhibitor 4K-TMA (4K-TMA:hAChE) at 2.8 Å resolution and of 4K-TMA:hAChE conjugate with oxime reactivator methoxime, MMB4 (4K-TMA:hAChE:MMB4) at 2.6 Å resolution, both at physiologically relevant room temperature, as well as cryo-crystallographic structure of 4K-TMA:hAChE at 2.4 Å resolution. 4K-TMA acts as a substrate analogue reacting with the hydroxyl of Ser203 and generating a reversible tetrahedral hemiketal intermediate that closely resembles the first tetrahedral intermediate state during hAChE-catalyzed acetylcholine hydrolysis. Structural comparisons of room temperature with cryo-crystallographic structures of 4K-TMA:hAChE and published mAChE complexes with 4K-TMA, as well as the effect of MMB4 binding to the peripheral anionic site (PAS) of the 4K-TMA:hAChE complex, revealed only discrete, minor differences. The active center geometry of AChE, already highly evolved for the efficient catalysis, was thus indicative of only minor conformational adjustments to accommodate the tetrahedral intermediate in the hydrolysis of the neurotransmitter acetylcholine (ACh). To map protonation states in the hAChE active site gorge we collected 3.5 Å neutron diffraction data paving the way for obtaining higher resolution datasets that will be needed to determine locations of individual hydrogen atoms.

4K-TMA↗
DOE OSTI2022

Nonlocal Structure of the Leading Order ab initio Effective Potentials for Proton Elastic Scattering from Light Nuclei

Based on the spectator expansion of the multiple scattering series we employ a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction on the same footing in the structure as well as in the reaction calculation to obtain an in leading-order consistent effective potential for nucleon-nucleus elastic scattering, which includes the spin of the struck target nucleon. Here, as an example we present proton scattering off $^{12}$C.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Photo-induced structural dynamics of o -nitrophenol by ultrafast electron diffraction

The photo-induced dynamics of o-nitrophenol, particularly its photolysis, has garnered significant scientific interest as a potential source of nitrous acid in the atmosphere. Although the photolysis products and preceding photo-induced electronic structure dynamics have been investigated extensively, the nuclear dynamics accompanying the non-radiative relaxation of o-nitrophenol on the ultrafast timescale, which include an intramolecular proton transfer step, have not been experimentally resolved. Herein, we present a direct observation of the ultrafast nuclear motions mediating photo-relaxation using ultrafast electron diffraction. Here, this work spatiotemporally resolves the loss of planarity which enables access to a conical intersection between the first excited state and the ground state after the proton transfer step, on the femtosecond timescale and with sub-Angstrom resolution. Our observations, supported by ab initio multiple spawning simulations, provide new insights into the proton transfer mediated relaxation mechanism in o-nitrophenol.

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

Reconstruction of the BNB and NuMI Neutrino Bunch Structure with ICARUS

ICARUS serves as the Far Detector of the Short Baseline Neutrino (SBN) program at Fermilab, sitting on-axis on the Booster Neutrino Beam (BNB) and 6$^\circ$ off-axis from the Neutrinos at the Main Injector (NuMI) beam. Neutrinos from both beams inherit the timing sub-structure of their parent proton spills, which is in turn derived from either the Booster's or the Main Injector's synchrotron acceleration. Since neutrino propagation introduces only a constant offset, their timing structure is preserved as they travel. Identifying this structure in data represents a powerful tool for selecting neutrino events and searching for physics beyond the Standard Model (BSM). This poster presents the preliminary reconstruction of the BNB and NuMI neutrino bunch structure with ICARUS data, exploiting only the precise timing of ICARUS optical readout system to both locate and assign a time to each interaction.

43 PARTICLE ACCELERATORS↗