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DOE OSTI2015

Planck intermediate results. XXI. Comparison of polarized thermal emission from Galactic dust at 353 GHz with interstellar polarization in the visible

The Planck survey provides unprecedented full-sky coverage of the submillimetre polarized emission from Galactic dust. In addition to the information on the direction of the Galactic magnetic field, this also brings new constraints on the properties of dust. The dust grains that emit the radiation seen by Planck in the submillimetre also extinguish and polarize starlight in the visible. Comparison of the polarization of the emission and of the interstellar polarization on selected lines of sight probed by stars provides unique new diagnostics of the emission and light scattering properties of dust, and therefore of the important dust model parameters, composition, size, and shape. Using ancillary catalogues of interstellar polarization and extinction of starlight, we obtain the degree of polarization, p V , and the optical depth in the V band to the star, τ V . Toward these stars we measure the submillimetre polarized intensity, P S , and total intensity, I S , in the Planck 353 GHz channel. We compare the column density measure in the visible, E ( B - V ), with that inferred from the Planck product map of the submillimetre dust optical depth and compare the polarization direction (position angle) in the visible with that in the submillimetre. For those lines of sight through the diffuse interstellar medium with comparable values of the estimated column density and polarization directions close to orthogonal, we correlate properties in the submillimetre and visible to find two ratios, R S/V = ( P S /I S )/( p V /τ V ) and R P/p = P S / p V , the latter focusing directly on the polarization properties of the aligned grain population alone. We find R S/V = 4.2, with statistical and systematic uncertainties 0.2 and 0.3, respectively, and R P/p = 5.4 MJy sr -1 , with uncertainties 0.2 and 0.3 MJy sr -1 , respectively. Our estimate of R S/V is compatible with predictions based on a range of polarizing dust models that have been developed for the diffuse interstellar medium. This estimate provides new empirical validation of many of the common underlying assumptions of the models, but is not yet very discriminating among them. However, our estimate of R P/p is not compatible with predictions, which are too low by a factor of about 2.5. This more discriminating diagnostic, R P/p , indicates that changes to the optical properties in the models of the aligned grain population are required. These new diagnostics, together with the spectral dependence in the submillimetre from Planck , will be important for constraining and understanding the full complexity of the grain models, and for interpreting the Planck thermal dust polarization and refinement of the separation of this contamination of the cosmic microwave background.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Superconducting Tunneling Spectroscopy of Spin-Orbit Coupling and Orbital Depairing in Nb : SrTiO 3

We have examined here the intrinsic spin-orbit coupling and orbital depairing in thin films of Nb-doped ${\mathrm{SrTiO}}_{3}$ by superconducting tunneling spectroscopy. The orbital depairing is geometrically suppressed in the two-dimensional limit, enabling a quantitative evaluation of the Fermi level spin-orbit scattering using Maki's theory. The response of the superconducting gap under in-plane magnetic fields demonstrates short spin-orbit scattering times ${{\tau}}_{\mathrm{so}}{\le}1.1\text{ }\text{ }\mathrm{ps}$. Analysis of the orbital depairing indicates that the heavy electron band contributes significantly to pairing. These results suggest that the intrinsic spin-orbit scattering time in ${\mathrm{SrTiO}}_{3}$ is comparable to those associated with Rashba effects in ${\mathrm{SrTiO}}_{3}$ interfacial conducting layers and can be considered significant in all forms of superconductivity in ${\mathrm{SrTiO}}_{3}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

DIFFUSIVE SHOCK ACCELERATION AT COSMOLOGICAL SHOCK WAVES

We reexamine nonlinear diffusive shock acceleration (DSA) at cosmological shocks in the large-scale structure of the universe, incorporating wave-particle interactions that are expected to operate in collisionless shocks. Adopting simple phenomenological models for magnetic field amplification (MFA) by cosmic-ray (CR) streaming instabilities and Alfvenic drift, we perform kinetic DSA simulations for a wide range of sonic and Alfvenic Mach numbers and evaluate the CR injection fraction and acceleration efficiency. In our DSA model, the CR acceleration efficiency is determined mainly by the sonic Mach number M{sub s} , while the MFA factor depends on the Alfvenic Mach number and the degree of shock modification by CRs. We show that at strong CR modified shocks, if scattering centers drift with an effective Alfven speed in the amplified magnetic field, the CR energy spectrum is steepened and the acceleration efficiency is reduced significantly, compared to the cases without such effects. As a result, the postshock CR pressure saturates roughly at {approx}20% of the shock ram pressure for strong shocks with M{sub s} {approx}> 10. In the test-particle regime (M{sub s} {approx}< 3), it is expected that the magnetic field is not amplified and the Alfvenic drift effects are insignificant, although relevant plasma physical processes at low Mach number shocks remain largely uncertain.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler–Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to “physics-informed” gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Contribution from TeV halos to the isotropic gamma-ray background

We report recent observations have shown that pulsars are surrounded by extended regions which emit TeV-scale gamma rays through the inverse Compton scattering of very high energy electrons and positrons. Such TeV halos are responsible for a large fraction of the Milky Way’s TeV-scale gamma-ray emission. In this paper, we calculate the gamma-ray spectrum from the population of TeV halos located within the Andromeda Galaxy, predicting a signal that is expected to be detectable by the Cherenkov Telescope Array. We also calculate the contribution from TeV halos to the isotropic gamma-ray background, finding that these sources should contribute significantly to this flux at the highest measured energies, constituting up to ~20 % of the signal observed above ~0.1TeV. We also comment on the implications of our results for the origin of the diffuse neutrino flux detected by IceCube.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Bottomonium properties in the quark-gluon plasma from a lattice-QCD informed 𝑇-matrix approach

Recent computations of bottomonium correlation functions with extended sources in lattice-discretized quantum chromodynamics (lQCD) provide new insights into heavy-quark dynamics at distance scales which are of the order of the inverse temperature. We analyze these results employing the thermodynamic 𝑇-matrix framework, in a continued effort to interpret lQCD data for quarkonium correlation functions in a nonperturbative and self-consistently solved quantum-many-body approach to a strongly coupled quark-gluon plasma (QGP). Its key inputs are the in-medium driving kernel (potential) of the scattering equation and an interference function which implements 3-body effects in the quarkonium coupling to the thermal medium. A simultaneous description of lQCD results for the bottomonium correlators with extended operators and the previously analyzed Wilson line correlators only requires minor refinements of the potential but calls for stronger interference effects at larger separation of the bottom quark and antiquark. We then analyze the poles of the self-consistent 𝑇 matrices on the real axis to assess the survival of the various bound states. Here, we estimate the pertinent temperatures where the poles disappear for the various bottomonium states and discuss the relation to the corresponding peaks in the bottomonium spectral functions. We also recalculate the spatial diffusion coefficient of the QGP and find it to be similar to that in our previous study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Simultaneous Adsorption and Incorporation of Sr 2+ at the Barite (001)–Water Interface

Ionically-bonded minerals are ubiquitous and play a determinative role in controlling the mobility of toxic metals in natural environments. However, little is known about the mechanism of ion uptake by these mineral surfaces. In this study, the sorption of strontium ions (Sr 2+ ) to the barite (001) – water interface was studied using a combination of synchrotron x-ray scattering and three types of computational simulations (density functional theory, classical molecular dynamics (CMD), and CMD-metadynamics). In situ resonant anomalous X-ray reflectivity (RAXR) revealed that Sr 2+ adsorbed on the barite surface as inner-sphere surface complexes and was incorporated within the outermost barite atomic layers. Density functional theory combined with classical molecular dynamics simulations confirmed the thermodynamic stability of these species, demonstrating almost equal magnitudes in the free energy of sorption between these species. Metadynamics simulations showed a more detailed feature in the free energy landscape for metal adsorption where adsorbed Sr 2+ are stabilized in as many as four distinct inner-sphere sites and additional outer-sphere sites that are more diffuse and less energetically favorable than the inner-sphere sites. Additionally, the energy barriers among those inner-sphere sites were significantly lower compared with those for constituent cation Ba 2+ , implying fast exchange among adsorbed Sr 2+ species. The Sr 2+ uptake measured by RAXR followed a Frumkin isotherm defined with an apparent free energy of sorption, Δ≈ G Sr -22 kJ/mol, and an effective attractive interaction constant, γ ≈ -4.5 kJ/mol, between sorbed Sr 2+ . While the observed free energy can be mostly explained by the Helmholtz free energy of adsorption for Sr 2+ , ΔF Sr = -15.3 kJ/mol, the origin of the sorbate – sorbate correlation could not be fully described by our computational work. Together, these experimental and computational results demonstrate the complexity of Sr 2+ adsorption behavior at the barite (001) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Optimizing luminescent solar concentrator design

Luminescent Solar Concentrators (LSCs) use fluorescent materials and light guides to convert direct and diffuse sunlight into concentrated wavelength-shifted light that produces electrical power in small photovoltaic (PV) cells with the goal of significantly reducing the cost of solar energy utilization. In this paper we present an optimization analysis based on the implementation of a genetic algorithm (GA) subroutine to a numerical ray-tracing Monte Carlo model of an LSC, SIMSOLAR-P. The initial use of the GA implementation in SIMSOLAR-P is to find the optimal parameters of a hypothetical ‘‘perfect luminescent material’’ that obeys the Kennard Stepanov (K-S) thermodynamic relationship between emission and absorption. The optimization balances the efficiency losses in the wavelength shift and PV conversion with the efficiency losses due to re-scattering of light out of the collector. The theoretical limits of efficiency are provided for one, two and three layer configurations; the results show that a single layer configuration is far from optimal and adding a second layer in the LSC with wavelength shifted material in the near infrared region significantly increases the power output, while the gain in power by adding a third layer is relatively small. Here, the results of this study provide a theoretical upper limit to the performance of an LSC and give guidance for the properties required for luminescent materials, such as quantum nanocrystals, to operate efficiently in planar LSC configurations

14 SOLAR ENERGY↗

DOE OSTI2019

Morphology and Flow Behavior of Cellulose Nanofibers Dispersed in Glycols

Understanding the morphology and flow behavior of cellulose nanofibers (CNFs) dispersed in organic solvents can improve the process of fabricating new cellulose-based nanocomposites. In this study, jute-based 2,2,6,6-tetramethylpiperidinyl-1-oxyl (TEMPO)-oxidized CNFs with two different charge densities (0.64 and 1.03 mmol/g) were dispersed in ethylene glycol (EG) and propylene glycol (PG) using the solvent exchange method. The morphology and dimensions of CNFs in dry and suspension states were characterized using transmission electron microscopy, atomic force microscopy, and small-angle X-ray scattering techniques. The results showed that the cross-sectional dimensions remained the same in different solvents. Rheological measurements showed that CNF suspensions in water or glycol (EG and PG) behaved similar to typical polymer solutions with a solvent-independent overlap concentration corresponding to the crowding factor of about 14. Moreover, a thixotropic behavior was found in the concentrated CNF/glycol systems as determined in typical CNF aqueous suspensions. The fact that TEMPO-oxidized CNFs can be well dispersed in organic solvents opens up new possibilities to improve the CNF–polymer matrix blending, where the use of a viscous solvent can delay the transition to turbulence in processing and improve the control of fiber orientation because of a slower Brownian diffusive motion.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Final Technical Report for "Ice nuclei relation to aerosol properties: Data analysis and model parameterization for IN in mixed-phase clouds" (DOE/SC00002354)

Clouds play an important role in weather and climate. In addition to their key role in the hydrologic cycle, clouds scatter incoming solar radiation and trap infrared radiation from the surface and lower atmosphere. Despite their importance, feedbacks involving clouds remain as one of the largest sources of uncertainty in climate models. To better simulate cloud processes requires better characterization of cloud microphysical processes, which can affect the spatial extent, optical depth and lifetime of clouds. To this end, we developed a new parameterization to be used in numerical models that describes the variation of ice nuclei (IN) number concentrations active to form ice crystals in mixed-phase (water droplets and ice crystals co-existing) cloud conditions as these depend on existing aerosol properties and temperature. The parameterization is based on data collected using the Colorado State University continuous flow diffusion chamber in aircraft and ground-based campaigns over a 14-year period, including data from the DOE-supported Mixed-Phase Arctic Cloud Experiment. The resulting relationship is shown to more accurately represent the variability of ice nuclei distributions in the atmosphere compared to currently used parameterizations based on temperature alone. When implemented in one global climate model, the new parameterization predicted more realistic annually averaged cloud water and ice distributions, and cloud radiative properties, especially for sensitive higher latitude mixed-phase cloud regions. As a test of the new global IN scheme, it was compared to independent data collected during the 2008 DOE-sponsored Indirect and Semi-Direct Aerosol Campaign (ISDAC). Good agreement with this new data set suggests the broad applicability of the new scheme for describing general (non-chemically specific) aerosol influences on IN number concentrations feeding mixed-phase Arctic stratus clouds. Finally, the parameterization was implemented into a regional cloud-resolving model to compare predictions of ice crystal concentrations and other cloud properties to those observed in two intensive case studies of Arctic stratus during ISDAC. Our implementation included development of a prognostic scheme of ice activation using the IN parameterization so that the most realistic treatment of ice nuclei, including their budget (gains and losses), was achieved. Many cloud microphysical properties and cloud persistence were faithfully reproduced, despite a tendency to under-predict (by a few to several times) ice crystal number concentrations and cloud ice mass, in agreement with some other studies. This work serves generally as the basis for improving predictive schemes for cloud ice crystal activation in cloud and climate models, and more specifically as the basis for such a scheme to be used in a Multi-scale Modeling Format (MMF) that utilizes a connected system of cloud-resolving models on a global grid in an effort to better resolve cloud processes and their influence on climate.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Forecasting the Decay of Hybrid Perovskite Performance Using Optical Transmittance or Reflected Dark-Field Imaging

The practicality and economic viability of hybrid perovskite solar cells hinge on their operational lifetime, and methods for forecasting the performance of perovskites under different operational stresses are urgently needed. Here, we explore the evolution of material-level optoelectronic properties as MAPbI 3 degrades and discover universal behaviors where the carrier diffusion length (L D ) decays before quasi-Fermi-level splitting (ΔE F ), regardless of the specific stress protocol (oxygen, humidity, thermal stress, or a combination). We employ a machine learning greedy feature selection model that uses initially measured properties to predict the time it takes L D to decrease to 85% of its initial value with a prediction accuracy of 12.8%. This model reveals a strong correlation between the initial rate of transmittance change and the time until loss of transport. We translate this material-level finding to photovoltaic device-level forecasting by demonstrating that the rate of change of transmittance is equivalent to the rate of change of the spatial standard deviation of dark-field image intensity (i.e., scattered light intensity) collected in reflection mode (and thus applicable to devices with opaque contacts). Furthermore, this work demonstrates that transmittance and scattering methods are highly effective for accelerated material (and device) stability evaluation and forecasting.

14 SOLAR ENERGY↗

DOE OSTI2017

Analysis of InGaN nanodots grown by droplet heteroepitaxy using grazing incidence small-angle X-ray scattering and electron microscopy

We present a detailed structural investigation of self-assembled indium gallium nitride nanodots grown on c-plane aluminum nitride templates by the droplet heteroepitaxy technique in a plasma-assisted molecular beam epitaxy reactor. Various growth parameters, including the total coverage of the metal species, relative and total metal effusion fluxes, and nitridation temperature were investigated. Analyses of in situ reflection high-energy electron diffraction patterns and comparison with simulations showed that the resulting crystal structure was a mixture of wurtzite and twinned zinc blende phases, with the zinc blende phase increasingly dominant for lower metal coverages and lower nitridation temperatures, and the wurtzite phase increasingly dominant for higher nitridation temperature. Studies by field emission scanning electron microscopy and atomic force microscopy revealed that the nanodots exhibit trimodal size distributions, with the dot morphologies of the intermediate size mode often resembling aggregations of distinct clusters. Nanodots grown at higher nitridation temperatures had larger inter-dot spacings, with hexagonal in-plane ordering observable at a sufficiently high temperature. Using grazing incidence small angle X-ray scattering, we determined the nanodots to be approximately truncated cone shaped, and extracted the mean radius, height, and inter-dot distance for each distribution. Microstructural investigations of the nanodots by cross-sectional transmission electron microscopy indicated that the majority of the dots were formed in dislocation-free regions, and confirmed that the intermediate size dots were approximately truncated cone shaped and consisted of both zinc blende and wurtzite regions. Mapping of the elemental distributions by energy dispersive X-ray spectroscopy in scanning transmission electron microscopy mode indicated highly nonuniform indium distributions within both small and intermediate size dots which are potentially indicative of indium clustering and kinetically controlled nanoscale phase separation rather than the spinodal decomposition associated with bulk diffusion. In conclusion, the observed enrichment in indium concentration towards the tops of the nanodot layers could be ascribed to the compositional pulling effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Dust-trapping Vortices and a Potentially Planet-triggered Spiral Wake in the Pre-transitional Disk of V1247 Orionis

The radial drift problem constitutes one of the most fundamental problems in planet formation theory, as it predicts particles to drift into the star before they are able to grow to planetesimal size. Dust-trapping vortices have been proposed as a possible solution to this problem, as they might be able to trap particles over millions of years, allowing them to grow beyond the radial drift barrier. Here, we present ALMA 0.″04 resolution imaging of the pre-transitional disk of V1247 Orionis that reveals an asymmetric ring as well as a sharply confined crescent structure, resembling morphologies seen in theoretical models of vortex formation. The asymmetric ring (at 0.″17 = 54 au separation from the star) and the crescent (at 0.″38 = 120 au) seem smoothly connected through a one-armed spiral-arm structure that has been found previously in scattered light. We propose a physical scenario with a planet orbiting at ∼0.″3 ≈ 100 au, where the one-armed spiral arm detected in polarized light traces the accretion stream feeding the protoplanet. The dynamical influence of the planet clears the gap between the ring and the crescent and triggers two vortices that trap millimeter-sized particles, namely, the crescent and the bright asymmetry seen in the ring. We conducted dedicated hydrodynamics simulations of a disk with an embedded planet, which results in similar spiral-arm morphologies as seen in our scattered-light images. At the position of the spiral wake and the crescent we also observe {sup 12}CO(3-2) and H{sup 12}CO{sup +} (4-3) excess line emission, likely tracing the increased scale-height in these disk regions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene

The epitaxial growth and preferred molecular orientation of copper phthalocyanine (CuPc) molecules on graphene has been systematically investigated and compared with growth on Si substrates, demonstrating the role of surface-mediated interactions in determining molecular orientation. X-ray scattering and diffraction, scanning tunneling microscopy, scanning electron microscopy, and first-principles theoretical calculations were used to show that the nucleation, orientation and packing of CuPc molecules on films of graphene are fundamentally different compared to those grown on Si substrates. Interfacial dipole interactions induced by charge transfer between CuPc molecules and graphene are shown to epitaxially align the CuPc mole-cules in a face-on orientation in a series of ordered superstructures. At high temperatures, CuPc molecules lie flat with respect to the graphene substrate to form strip-like CuPc crystals with micron sizes containing monocrystalline grains. Such large epitaxial crystals may potentially enable bulk-like properties to improve the device properties in organic electronics, which charge transport, exciton diffusion and dissociation are currently limited by grain size effects and molecular orientation.

Xiao, Kai↗

DOE OSTI2021

Leveraging lifetime information to perform real-time 3D single-particle tracking in noisy environments

A microscopy platform that leverages the arrival time of individual photons to enable 3D single-particle tracking of fast-moving (translational diffusion coefficient of ≃ 3.3 µm 2 /s) particles in high-background environments is reported here. It combines a hardware-based time-gating module, which enables the rate of photon processing to be as high as 100 MHz, with a two-photon excited 3D single-particle tracking confocal microscope to enable high sample penetration depth. Proof-of-principle experiments where single quantum dots are tracked in solutions containing dye-stained cellulose are shown, with tracking performance markedly improved using the hardware-based time-gating module. Furthermore, such a microscope design is anticipated to be of use to a variety of communities who wish to track single-particles in cellular environments, which commonly have high fluorescence and scattering background.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

STAR FORMATION LAWS: THE EFFECTS OF GAS CLOUD SAMPLING

Recent observational results indicate that the functional shape of the spatially resolved star formation-molecular gas density relation depends on the spatial scale considered. These results may indicate a fundamental role of sampling effects on scales that are typically only a few times larger than those of the largest molecular clouds. To investigate the impact of this effect, we construct simple models for the distribution of molecular clouds in a typical star-forming spiral galaxy and, assuming a power-law relation between star formation rate (SFR) and cloud mass, explore a range of input parameters. We confirm that the slope and the scatter of the simulated SFR-molecular gas surface density relation depend on the size of the sub-galactic region considered, due to stochastic sampling of the molecular cloud mass function, and the effect is larger for steeper relations between SFR and molecular gas. There is a general trend for all slope values to tend to {approx}unity for region sizes larger than 1-2 kpc, irrespective of the input SFR-cloud relation. The region size of 1-2 kpc corresponds to the area where the cloud mass function becomes fully sampled. We quantify the effects of selection biases in data tracing the SFR, either as thresholds (i.e., clouds smaller than a given mass value do not form stars) or as backgrounds (e.g., diffuse emission unrelated to current star formation is counted toward the SFR). Apparently discordant observational results are brought into agreement via this simple model, and the comparison of our simulations with data for a few galaxies supports a steep (>1) power-law index between SFR and molecular gas.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes

Multiple computational and experimental techniques are used here to understand the nanoscale morphology and water/proton transport properties in a series of sulfonated Diels–Alder poly(phenylene) (SDAPP) membranes over a wide range of temperature, hydration, and sulfonation conditions. New synthetic methods allow us to sulfonate the SDAPP membranes to much higher ion exchange capacity levels than has been previously possible. Nanoscale phase separation between the hydrophobic polymer backbone and the hydrophilic water/sulfonic acid groups was observed for all membranes studied. We find good agreement between structure factors calculated from atomistic molecular dynamics (MD) simulations and those measured by X-ray scattering. With increasing hydration, the scattering ionomer peak in SDAPP is found to decrease in intensity. This intensity decrease is shown to be due to a reduction of scattering contrast between the water and polymer and is not indicative of any loss of nanoscale phase separation. Both MD simulations and density functional theory (DFT) calculations show that as hydration levels are increased, the nanostructure morphology in SDAPP evolves from isolated ionic domains to fully percolated water networks containing progressively weaker hydrogen bond strengths. The conductivity of the membranes is measured by electrical impedance spectroscopy and the equivalent proton conductivity calculated from pulsed-field-gradient (PFG) NMR diffusometry measurements of the hydration waters. Comparison of the measured and calculated conductivity reveals that in SDAPP the proton conduction mechanism evolves from being dominated by vehicular transport at low hydration and sulfonation levels to including a significant contribution from the Grötthuss mechanism (also known as structural diffusion) at higher hydration and sulfonation levels. The observed increase in conductivity reflects the impact that changing hydration and sulfonation have on the morphology and hydrogen bond network and ultimately on the membrane performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗