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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

WE-EF-303-10: Single- Detector Proton Radiography as a Portal Imaging Equivalent for Proton Therapy

Purpose: In proton therapy, patient alignment is of critical importance due to the sensitivity of the proton range to tissue heterogeneities. Traditionally proton radiography is used for verification of the water-equivalent path length (WEPL), which dictates the depth protons reach. In this work we propose its use for alignment. Additionally, many new proton centers have cone-beam computed tomography in place of beamline X-ray imaging and so proton radiography offers a unique patient alignment verification similar to portal imaging in photon therapy. Method: Proton radiographs of a CIRS head phantom were acquired using the Beam Imaging System (BIS) (IBA, Louvain-la-Neuve) in a horizontal beamline. A scattered beam was produced using a small, dedicated, range modulator (RM) wheel fabricated out of aluminum. The RM wheel was rotated slowly (20 sec/rev) using a stepper motor to compensate for the frame rate of the BIS (120 ms). Dose rate functions (DRFs) over two RM wheel rotations were acquired. Calibration was made with known thicknesses of homogeneous solid water. For each pixel the time width, skewness and kurtosis of the DRFs were computed. The time width was used to compute the object WEPL. In the heterogeneous phantom, the excess skewness and excess kurtosis (i.e. difference from homogeneous cases) were computed and assessed for suitability for patient set up. Results: The technique allowed for the simultaneous production of images that can be used for WEPL verification, showing few internal details, and excess skewness and kurtosis images that can be used for soft tissue alignment. These latter images highlight areas where range mixing has occurred, correlating with phantom heterogeneities. Conclusion: The excess skewness and kurtosis images contain details that are not visible in the WET images. These images, unique to the time-resolved proton radiographic method, could be used for patient set up according to soft tissues.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Direct simulation of proton-coupled electron transfer across multiple regimes

The coupled transfer of electrons and protons is a central feature of biological and molecular catalysis, yet fundamental aspects of these reactions remain poorly understood. In this study, we extend the ring polymer molecular dynamics (RPMD) method to enable direct simulation of proton-coupled electron transfer (PCET) reactions across a wide range of physically relevant regimes. In a system-bath model for symmetric, co-linear PCET in the condensed phase, RPMD trajectories reveal distinct kinetic pathways associated with sequential and concerted PCET reaction mechanisms, and it is demonstrated that concerted PCET proceeds by a solvent-gating mechanism in which the reorganization energy is mitigated by charge cancellation among the transferring particles. We further employ RPMD to study the kinetics and mechanistic features of concerted PCET reactions across multiple coupling regimes, including the fully non-adiabatic (both electronically and vibrationally non-adiabatic), partially adiabatic (electronically adiabatic, but vibrationally non-adiabatic), and fully adiabatic (both electronically and vibrationally adiabatic) limits. Comparison of RPMD with the results of PCET rate theories demonstrates the applicability of the direct simulation method over a broad range of conditions; it is particularly notable that RPMD accurately predicts the crossover in the thermal reaction rates between different coupling regimes while avoiding a priori assumptions about the PCET reaction mechanism. Finally, by utilizing the connections between RPMD rate theory and semiclassical instanton theory, we show that analysis of ring-polymer configurations in the RPMD transition path ensemble enables the a posteriori determination of the coupling regime for the PCET reaction. This analysis reveals an intriguing and distinct 'transient-proton-bridge' mechanism for concerted PCET that emerges in the transition between the proton-mediated electron superexchange mechanism for fully non-adiabatic PCET and the hydrogen atom transfer mechanism for partially adiabatic PCET. Taken together, these results provide a unifying picture of the mechanisms and physical driving forces that govern PCET across a wide range of physical regimes, and they raise the possibility for PCET mechanisms that have not been previously reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A technique for extending by ∼10{sup 3} the dynamic range of compact proton spectrometers for diagnosing ICF implosions on the National Ignition Facility and OMEGA

Wedge Range Filter (WRF) proton spectrometers are routinely used on OMEGA and the NIF for diagnosing ρR and ρR asymmetries in direct- and indirect-drive implosions of D{sup 3}He-, D{sub 2}-, and DT-gas-filled capsules. By measuring the optical opacity distribution in CR-39 due to proton tracks in high-yield applications, as opposed to counting individual tracks, WRF dynamic range can be extended by 10{sup 2} for obtaining the spectral shape, and by 10{sup 3} for mean energy (ρR) measurement, corresponding to proton fluences of 10{sup 8} and 10{sup 9} cm{sup −2}, respectively. Using this new technique, ρR asymmetries can be measured during both shock and compression burn (proton yield ∼10{sup 8} and ∼10{sup 12}, respectively) in 2-shock National Ignition Facility implosions with the standard WRF accuracy of ±∼10 mg/cm{sup 2}.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

TU-F-CAMPUS-J-02: Developing a Phenomenological Model of the Proton Trajectory Within a Heterogeneous Medium Required for Proton Imaging

Purpose: To develop an accurate phenomenological model of the cubic spline trajectory (CST) estimate of the proton path, accounting for the initial proton energy and water equivalent thickness (WET) traversed. Methods: Geant4 Monte Carlo (MC) simulations were used to calculate the path of protons crossing various slabs (5–30 cm WET) of different material (LN300, water and CB2–50% CaCO3) for a range of initial energies (150–330MeV). For each MC trajectory, CST was constructed based on the proton entrance and exit information and compared with the MC using the root mean square (RMS) metric. The CST path is dependent on the direction vector magnitudes (|P0,1|). First, |P0,1| is set to the proton path length. Then, a factor Λ is introduced to modify |P0,1|. The factor is varied to minimize the RMS with MC paths for every configuration. Finally, a set of Λopt factors that minimizes the RMS is presented. These are dependent on the ratio between WET and water equivalent path length (WEPL). The resolution along the path is investigated with a set of slabs. MTF analysis is performed on proton radiographs of a line-pair phantom reconstructed using the CST trajectories (Λopt and Λ1). Results: Λopt was fitted to the ratio of WET/WEPL using a power function (Y=1-AXB where A=0.36, B=4.07). The RMS deviation calculated along the path, between the CST and the MC path, increases with the WET. The increase is larger when using Λ1 than Λopt (difference of 5.0% with WET/WEPL=0.86). For 230(330) MeV protons, the MTF10% was found to increase by 40%(6%) respectively for a thick phantom (30cm) and by 25%(1%) for thinner phantom (25cm) when using the Λopt model compared to the Λ1 model. Conclusion: Based on these results, using CST with the Λopt factor reduces the RMS deviation and increases the spatial resolution when reconstructing proton trajectories.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Enhanced proton conductivity and dimensional stability of proton exchange membrane based on sulfonated poly(arylene ether sulfone) and graphene oxide

Highlights: • Proton conductivity of SPAES-GO-x membranes enhanced with increasing GO content. • Incorporating GO into SPAES matrix restrained SPAES-GO-x membranes swelling. • GO promoted the sulfonic acid groups of SPAES molecular chain aggregation (big ionic clusters) to enhance proton transport. - Abstract: A series composited membranes of sulfonated poly(arylene ether sulfone) and graphene oxide (SPAES-GO-x) have been exploited as proton exchange membrane. The properties of SPAES-GO-x membranes were evaluated including proton conductivity, water uptake, swelling ratio, oxide and thermal stability. Incorporating GO into SPAES matrix restrained the composite membranes swelling and enhanced their proton conductivity. The SPAES-GO-3% membrane showed a conductivity value of 0.183 S cm{sup −1} at 120 °C and relative humidity 100%. Compared with the pristine SPAES membrane, the swelling ratio of SPAES-GO-2% membrane was reduced by 55.7% at 90 °C. Small-Angle X-ray Scattering (SAXS) revealed GO promoted SPAES molecular chain movement to form bigger ionic clusters in favor of enhancing proton transport. X-Ray Diffraction and Field Emission Scanning Electron Microscope (XRD and FE-SEM) analysis further demonstrated GO was exfoliated and distributed throughout the SPAES matrix. These results indicated GO was an effective filler to trade off proton conductivity and swelling of composite membrane.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling the two-proton halo character of 17 Ne: Exclusive measurement of quasi-free proton-knockout reactions

The proton drip-line nucleus 17 Ne is investigated experimentally in order to determine its two-proton halo character. A fully exclusive measurement of the 17 Ne (p, 2p) 16 F* 15 O+p quasi-free one-proton knockout reaction has been performed at GSI at around 500 MeV/nucleon beam energy. All particles resulting from the scattering process have been detected. The relevant reconstructed quantities are the angles of the two protons scattered in quasi-elastic kinematics, the decay of 16 F into 15 O (including γ decays from excited states) and a proton, as well as the 15 O+p relative-energy spectrum and the 16 F momentum distributions. The latter two quantities allow an independent and consistent determination of the fractions of l = 0 and l = 2 motion of the valence protons in 17 Ne. With a resulting relatively small l = 0 component of only around 35(3)%, it is concluded that 17 Ne exhibits a rather modest halo character only. The quantitative agreement of the two values deduced from the energy spectrum and the momentum distributions supports the theoretical treatment of the calculation of momentum distributions after quasi-free knockout reactions at high energies by taking into account distortions based on the Glauber theory. Moreover, the experimental data allow the separation of valence-proton knockout and knockout from the 15O core. The latter process contributes with 11.8(3.1) mb around 40% to the total proton-knockout cross section of 30.3(2.3) mb, which explains previously reported contradicting conclusions derived from inclusive cross sections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electron-Induced Proton Transfer

The pathway of activationless proton transfer induced by an electron-transfer reaction is studied theoretically. Long-range electron transfer produces highly nonequilibrium medium polarization that can drive proton transfer through an activationless transition during the process of thermalization, dynamically altering the screening of the electron–proton Coulomb interaction by the medium. The cross electron–proton reorganization energy is the main energy parameter of the theory, which exceeds in magnitude the proton-transfer reorganization energy roughly by the ratio of the electron-transfer to proton-transfer distance. This parameter, which can be either positive or negative, is related to the difference in pK a values in two electron-transfer states. The relaxation time of the medium is on the (sub)picosecond time scale, which establishes the characteristic time for activationless proton transfer. Microscopic calculations predict substantial retardation of the collective relaxation dynamics compared to the continuum estimates due to the phenomenology analogous to de Gennes narrowing. As a result, nonequilibrium medium configuration promoting proton transfer can be induced by either thermal or photoinduced charge transfer.

14 SOLAR ENERGY↗
DOE OSTI2018

Theoretical Study of C-H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates

Developing new strategies to activate and cleave C-H bonds is important for a broad range of applications. Recently a new approach for C-H bond activation using multi-site concerted proton-coupled electron transfer (PCET) involving intermolecular electron transfer to an oxidant coupled to intramolecular proton transfer was reported. For a series of oxidants reacting with 2-(9H-fluoren-9-yl)benzoate, experimental studies revealed an atypical Brønsted a, defined as the slope of the logarithm of the PCET rate constant versus the logarithm of the equilibrium constant or the scaled driving force. Herein this reaction is modeled with a vibronically nonadiabatic PCET theory. Hydrogen tunneling, thermal sampling of the proton donor-acceptor mode, solute and solvent reorganization, and contributions from excited vibronic states are found to play important roles. The calculations qualitatively reproduce the experimental observation of a Brønsted a significantly less than 0.5 and explain this shallow slope in terms of exoergic processes between pairs of electron-proton vibronic states. These fundamental mechanistic insights may guide the design of more effective strategies for C-H bond activation and cleavage.

Sayfutyarova, Elvira R.↗
DOE OSTI2021

Measurement of the proton spin structure at long distances

Measuring the spin structure of protons and neutrons tests our understanding of how they arise from quarks and gluons, the fundamental building blocks of nuclear matter. At long distances, the coupling constant of the strong interaction becomes large, requiring non-perturbative methods to calculate quantum chromodynamics processes, such as lattice gauge theory or effective field theories. In this work, we report proton spin structure measurements from scattering a polarized electron beam off polarized protons. The spin-dependent cross-sections were measured at large distances, corresponding to the region of low momentum transfer squared between 0.012 and 1.0GeV 2 . This kinematic range provides unique tests of chiral effective field theory predictions. Our results show that a complete description of the nucleon spin remains elusive, and call for further theoretical works, for example, in lattice quantum chromodynamics. Finally, our data extrapolated to the photon point agree with the Gerasimov–Drell–Hearn sum rule, a fundamental prediction of quantum field theory that relates the anomalous magnetic moment of the proton to its integrated spin-dependent cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach.

The design of polymeric membranes for proton or ionic exchange highly depends on the fundamental understanding of the physical and molecular mechanisms that control the formation of the conduction channels. There is an inherent relation between the dynamical structure of the polymeric membrane and the electrostatic forces that drive membrane segregation and proton transport. Here, we used a multi-scale computational approach to analyze the morphology of sulfonated poly(ether ether ketone) membranes at the mesoscale. A self-consistent description of the electrostatic phenomenon was adopted, where discrete polymer chains and a continuum proton field were embedded in a continuum fluid. Brownian dynamics was used for the evolution of the suspended polymer molecules, while a convection-diffusion transport equation, including the Nernst-Planck diffusion mechanism, accounted for the dynamics of the proton concentration field. We varied the polymer concentration, the degree of sulfonation and the level of confinement to find relationships between membrane structure and proton conduction. Our results indicate that the reduced mobility of polymer chains, at concentrations above overlap, and a moderate degree of sulfonation -i.e., 30% - are essential elements for membrane segregation and proton domain connectivity. These conditions also ensure that the membrane structure is not affected by size or by potential gradients. Importantly, our analysis shows that membrane conductivity and current are linearly dependent on polymer concentration and quadratically dependent on the degree of sulfonation. We found that the optimal polymeric membrane design requires a polymer concentration above overlap and a degree of sulfonation around 50%. These conditions promote a dynamical membrane morphology with a constant density of proton channels. Our results and measurements agree with previous experimental works, thereby validating our model and observations.

Molina, Jarol↗
DOE OSTI2024

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Calibration of proton dispersion for the NIF electron positron proton spectrometer (NEPPS) for short-pulse laser experiments on the NIF ARC

Experiments using the Advanced Radiographic Capability (ARC) laser at the National Ignition Facility (NIF) aim to characterize short-pulse-driven proton beams for use as both probes and drivers for high-energy-density physics experiments. Measurements of ARC-driven proton beam characteristics, such as energy spectrum and conversion efficiency, rely on the NIF Electron Positron Proton Spectrometer (NEPPS). The NEPPS diagnostic is a version of an existing particle spectrometer which is used for detecting MeV electron and positron spectra via permanent magnetic field dispersion. These spectrometers have not yet been calibrated for protons and instead use an analytical calculation to estimate the dispersion. Small variations in the field uniformity can affect the proton dispersion due to the relatively small resolving power (E/dE) for this diagnostic. A broadband energy, laser-accelerated proton source was produced at the Titan laser to experimentally calibrate the proton dispersion. These experimental data were used to test the theoretical dispersion. Numerical simulations using measurements of the magnetic field variation within the diagnostic were used to obtain a realistic proton dispersion curve for the new NEPPS units. In conclusion, this procedure for obtaining each independent dispersion is applicable to all EPPS and NEPPS diagnostics, given the axial magnetic field profile.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Transport of an intense proton beam from a cone-structured target through plastic foam with unique proton source modeling

Laser-accelerated proton beams are applicable to several research areas within high-energy density science, including warm dense matter generation, proton radiography, and inertial confinement fusion, which all involve transport of the beam through matter. Here, we report on experimental measurements of intense proton beam transport through plastic foam blocks. The intense proton beam was accelerated by the 10 ps, 700 $\textit{J}$ OMEGA EP laser irradiating a curved foil target, and focused by an attached hollow cone. The protons then entered the foam block of density 0.38 g/cm 3 and thickness 0.55 or 1.00 mm. At the rear of the foam block, a Cu layer revealed the cross section of the intense beam via proton- and hot electron-induced Cu-K α emission. Images of x-ray emission show a bright spot on the rear Cu film indicative of a forward-directed beam without major breakup. 2D fluid-PIC simulations of the transport were conducted using a unique multi-injection source model incorporating energy-dependent beam divergence. Along with postprocessed calculations of the Cu – $K_α$ emission profile, simulations showed that protons retain their ballistic transport through the foam and are able to heat the foam up to several keV in temperature. The total experimental emission profile for the 1.0 mm foam agrees qualitatively with the simulated profile, suggesting that the protons indeed retain their beamlike qualities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Polarization Transfer in Wide-Angle Compton Scattering and Single-Pion Photoproduction from the Proton

Wide-angle exclusive Compton scattering and single-pion photoproduction from the proton have been investigated via measurement of the polarization transfer from a circularly polarized photon beam to the recoil proton. The wide-angle Compton scattering polarization transfer was analyzed at an incident photon energy of 3.7 GeV at a proton scattering angle of theta(p)(cm) cm = 70 degrees. The longitudinal transfer K-LL, measured to be 0.645 +/- 0.059 +/- 0.048, where the first error is statistical and the second is systematic, has the same sign as predicted for the reaction mechanism in which the photon interacts with a single quark carrying the spin of the proton. However, the observed value is similar to 3 times larger than predicted by the generalized-parton-distribution-based calculations, which indicates a significant unknown contribution to the scattering amplitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

Hot proton anisotropies and cool proton temperatures in the outer magnetosphere

The hot protons of the outer magnetosphere typically exhibit a temperature anistropy such that T(sub perp)/T(sub parallel) greater than 1, where perpendicular and parallel symbols denote directions relative to the background magnetic field. If this anisotrpy is sufficiently large, the electomagneitc proton cyclotron anistropy instability may be excited. This instability is studied using linear Vlasov theory and one-dimensional hybrid simulations for a homogeneous plasma model representative of conditions in the outer magnetosphere with a hot anisotropic proton component (denoted by subscript h) and a cool, initially isotropic proton component (subscript c). Linear theory yields an instability threshold condition on the hot proton temperature anistropy where as the simulations imply an upper bound on T(sub perp h)/T(sub parallel h); both the threshold and the upper bound have similar scaling with the maximum growth rate gamma (sub m), the parallel beta of the hot component, beta(sub parallel h), and the relative density of the hot component n(sub h)/n(sub e). An anlysis of plasma observations from the Los Alamos magnetospheric plasma analyzer (MPA) in geosynchronous orbits finds that the maximum value of the hot proton temperature anisotropy approximately satisfies the predicted scaling with beta(sub parallel h) and nu(sub h)/n(sub e) and yields the proportionality factor that quantifies this upper bound. The simulations are also used to examine the heating of the cool proton cyclotron instability. The simulations yield a scaling for the dimensionless late-time cool proton average temperature T(sub c)/T(sub parallel h) as (n(sub h)/n(sub e))/beta(sub parallel h exp 0.5). Analysis of MPA data shows that the observed values of T(sub c)/T(sub parallel h) have similar scaling and again yield the proportionality factor which quantifies this relationship.

Gary, S. Peter↗
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.↗
DOE OSTI2026

How Proton Incorporation Reshapes Lattice Dynamics In BaSnO 3 ‐Type Proton Conductors

Proton conduction in acceptor-doped perovskites is fundamentally a vibronic process: mobile H + and D + do not move independently, but dynamically co-vibrate with the surrounding oxygen–metal framework. Direct experimental evidence for this behavior is presented using in situ 119⁢ 𝑆⁢𝑛 nuclear resonance vibrational spectroscopy (NRVS) on hydrated, deuterated, and dry 𝐵⁢𝑎⁢𝑆⁢𝑛 1−𝑥⁢ 𝑌 𝑥 ⁢𝑂 3−𝛿 . Hydration induces systematic redistributions in the Sn-projected phonon density of states (PDOS), including an upshift of the first spectral moment by about 0.4 meV, indicating a stiffening of the extended Sn–O network. H/D isotopic substitution leaves the Sn-projected PDOS largely unchanged, with only subtle isotope-dependent spectral reweighting, demonstrating that protonic degrees of freedom are not localized oscillators but are embedded in collective lattice modes. These results are rationalized using a classical coupled proton–phonon oscillator model that links the observed PDOS variations to changes in effective force constants and vibrational mass terms. The model captures how H + and D + participate in cooperative lattice dynamics rather than forming isolated OH/OD entities. Overall, NRVS probes proton–lattice coupling in ceramic proton conductors and quantitatively describes how protonic defects modulate host lattice dynamics to enable phonon-assisted long-range proton transport.

36 MATERIALS SCIENCE↗