Search NASA⌕ Search

SEARCH · Search NASA

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS2023

Energetic Proton Acceleration By EMIC Waves in Io’s Footprint Tail

In this study, we present a survey of energetic proton observations associated with Io’s footprint tail (FPT) and compare their signatures with in situ measurements of the plasma waves and lower-energy electron environments. We find further supporting evidence that proton acceleration in Io’s FPT is likely a consequence of wave–particle interactions via electromagnetic ion cyclotron waves that are generated by precipitating electrons into Jupiter’s ionosphere. This idea was originally proposed by Clark et al. (2020) and Sulaiman et al. (2020) based on NASA’s Juno mission likely transiting Io’s Main Alfvén Wing (MAW) during its twelfth orbit (i.e., PJ12). Additionally, the analysis of > 50 keV protons presented here highlights important observational details about the Io–Jupiter interaction as follows: 1) proton acceleration in Io’s FPT is a persistent feature and the energy flux carried by the protons is highest at smaller Io-Alfvén tail distances; 2) energetic protons exhibit positive correlations with both plasma waves and <100 keV/Q electrons; 3) during a small number of Io FPT crossings, the protons display finer spatial/temporal structure reminiscent of the electron observations reported by Szalay et al. (2018); and 4) the proton pitch angle distributions are characterized by two types: conic distributions in or near Io’s MAW and isotropic elsewhere.

space physics↗
NASA NTRS2019

Structural Dynamic Testing Results for Air-Independent Proton Exchange Membrane (PEM) Fuel Cell Technologies for Space Applications

In 2016, the NASA Advanced Exploration Systems (AES) project office funded research at the NASA Glenn Research Center to evaluate the maturity of the Proton Exchange Membrane (PEM) fuel cell technology and its viability for supporting launch vehicle and space applications. This technology evaluation included vibration, reactant purity, and vacuum exposure sensitivity testing. The evaluation process did not include microgravity testing. This paper discusses the vibration sensitivity testing of two air-independent fuel cell stacks provided by different vendors to assess the ability of currently available fuel cell stack hardware to survive the projected random vibrational environment that would be encountered in an upper stage launch vehicle. Baseline performance testing was utilized to quantify stack performance and overboard leak rate at standard atmospheric conditions in order to provide a reference for post-test comparison. Both fuel cell stacks were tested at a random vibration qualification level of 10.4 grms for five minutes in each axis. Low-level sinusoidal sweeps were conducted before and after each random vibration level run to see if any significant change in resonances were detected. Following vibration facility testing, the baseline performance testing was repeated. Test results demonstrated no measurable change in fuel cell electrochemical or mechanical performance, indicating that the two evaluated PEM fuel cell stacks may be suitable for space applications pending microgravity testing.

Gilligan, Ryan P.↗
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↗
NASA NTRS1977

Self-consistent structure of metallic hydrogen

A calculation is presented of the total energy of metallic hydrogen for a family of face-centered tetragonal lattices carried out within the self-consistent phonon approximation. The energy of proton motion is large and proper inclusion of proton dynamics alters the structural dependence of the total energy, causing isotropic lattices to become favored. For the dynamic lattice the structural dependence of terms of third and higher order in the electron-proton interaction is greatly reduced from static lattice equivalents.

Straus, D. M.↗
NASA NTRS2015

Online Simulation of Radiation Track Structure Project

Space radiation comprises protons, helium and high charged and energy (HZE) particles. High-energy particles are a concern for human space flight, because they are no known options for shielding astronauts from them. When these ions interact with matter, they damage molecules and create radiolytic species. The pattern of energy deposition and positions of the radiolytic species, called radiation track structure, is highly dependent on the charge and energy of the ion. The radiolytic species damage biological molecules, which may lead to several long-term health effects such as cancer. Because of the importance of heavy ions, the radiation community is very interested in the interaction of HZE particles with DNA, notably with regards to the track structure. A desktop program named RITRACKS was developed to simulate radiation track structure. The goal of this project is to create a web interface to allow registered internal users to use RITRACKS remotely.

Plante, Ianik↗
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↗
NASA NTRS2018

Modeling the Proton Radiation Belt With Van Allen Probes Relativistic Electron-Proton Telescope Data

An empirical model of the proton radiation belt is constructed from data taken during 2013-2017 by the Relativistic Electron-Proton Telescopes on the Van Allen Probes satellites. The model intensity is a function of time, kinetic energy in the range 18-600 megaelectronvolts, equatorial pitch angle, and L shell of proton guiding centers. Data are selected, on the basis of energy deposits in each of the nine silicon detectors, to reduce background caused by hard proton energy spectra at low L. Instrument response functions are computed by Monte Carlo integration, using simulated proton paths through a simplified structural model, to account for energy loss in shielding material for protons outside the nominal field of view. Overlap of energy channels, their wide angular response, and changing satellite orientation require the model dependencies on all three independent variables be determined simultaneously. This is done by least squares minimization with a customized steepest descent algorithm. Model uncertainty accounts for statistical data error and systematic error in the simulated instrument response. A proton energy spectrum is also computed from data taken during the 8 January 2014 solar event, to illustrate methods for the simpler case of an isotropic and homogeneous model distribution. Radiation belt and solar proton results are compared to intensities computed with a simplified, on-axis response that can provide a good approximation under limited circumstances.

Selesnick, R. S.↗
NASA NTRS1995

Study of the space environmental effects on spacecraft engineering materials

The issue of the effects of the space environment on spacecraft needs to be understood for the long term exposure of structures in space. In order to better understand the effect of these hostile phenomena on spacecraft, several types of studies are worth performing in order to simulate at some level the effect of the environment. For example the effect of protons and electrons impacting structural materials are easily simulated through experiments using the Van de Graff and Pelletron accelerators currently housed at MSFC. Proton fluxes with energies of 700 KeV - 2.5 MeV can be generated and used to impinge on sample targets to determine the effects of the particles. Also the Environmental Effects Facility at MSFC has the capability to generate electron beams with energies from 700 KeV to 2.5 MeV. These facilities will be used in this research to simulate space environmental effects from energetic particles. Ultraviolet radiation, particularly less than 400 nm wavelength, is less well characterized at this time. The Environmental Effects Facility has a vacuum system dedicated to studying the effects of ultraviolet radiation on specific surface materials. This particular system was assembled in a previous study in order to perform a variety of experiments on materials proposed for the Space Station. That system has continued to function as planned and has been used in carrying out portions of the proposed study.

Obrien, Susan K.↗
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↗
NASA NTRS1985

Low energy proton bidirectional anisotropies and their relation to transient interplanetary magnetic structures: ISEE-3 observations

It is known that the interplanetary medium in the period approaching solar maximum is characterized by an enhancement in the occurrence of transient solar wind streams and shocks and that such systems are often associated with looplike magnetic structures or clouds. There is observational evidence that bidirectional, field aligned flows of low energy particles could be a signature of such looplike structures, although detailed models for the magnetic field configuration and injection mechanisms do not exist at the current time. Preliminary results of a survey of low energy proton bidirectional anisotropies measured on ISEE-3 in the interplanetary medium between August 1978 and May 1982, together with magnetic field data from the same spacecraft are presented.

Marsden, R. G.↗
NASA NTRS2001

Proton Pumps: Mechanism of Action and Applications

Recent progress in understanding molecular structures and mechanisms of action of proton pumps has paved the way to their novel applications in biotechnology. Proton pumps, in particular bacteriorhodopsin and ATP synthases, are capable of continuous, renewable conversion of light to chemical, mechanical or electrical energy, which can be used in macro- or nano-scale devices. The capability of protein systems incorporated into liposomes to generate ATP, which can be further used to drive chemical reactions, and to act as molecular motors has been already demonstrated. Other possible applications of such biochemical devices include targeted drug delivery and biocatalytic re actors. All these devices might prove superior to their inorganic alternatives.

Lanyi, Janos K.↗
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↗