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DOE OSTI2016

On the Degradation of the Effectiveness of Nonlinear Diffusion Acceleration with Parallel Block Jacobi Splitting

MOOSE's radiation transport module Rattlesnake comprises a first order S N solver that can be accelerated with a flexible Nonlinear Diffusion Acceleration. At each NDA iteration, the streaming and collision operator of the S{sub N} equations are (approximately) inverted using a transport sweep. When executed on multiple processors parallel block Jacobi (PBJ) splitting is utilized lagging the processor sub-domain's incoming angular fluxes making the implemented method asynchronous, i.e. the convergence properties of NDA become dependent on the number of concurrent tasks and details of the partitioning. Within this work, we study the NDA convergence properties for the two-dimensional C5G7 benchmark problem PBJ with p = 1, 2, 4, 8, 12, 16, 24, 32, 48, 60, 72, 96 and 144 concurrent tasks. Rosa studied the convergence properties of PBJ splitting methods with and without transport synthetic acceleration (TSA) in slab geometry and two-dimensional Cartesian geometry, respectively. Rosa's iteration scheme lags both the incoming angular fluxes and the scattering source making it very similar to the method described here. Rosa found by means of Fourier analysis that convergence of unaccelerated PBJ can degrade for optically thin subdomains, i.e. for a large number of processors given a fixed domain size. Depending on the choice of parameters application of TSA can lead to an effective algorithm. In contrast to Rosa's work, this work focuses on PBJ splitting for NDA accelerated solution of the multigroup eigenvalue problem. Later, Zerr and Anistratov used their integral transport matrix method in conjunction with PBJ. This iteration scheme is different as it does not lag the scattering source. Nevertheless, Fourier analysis with Diamond Difference spatial discretization showed that the method degrades with increasing the overall size of the spatial domain while keeping the sub-domain size constant. In the case of an infinite medium, the observed spectral radius becomes unity. These references establish the iterative performance of PBJ for one-group fixed source problems discretized on rectangular cells, but for the Rattlesnake first order NDA method, an emphasis lies on multigroup eigenvalue problems. In this setting, the additional complication arises that the low order equations are not exactly inverted, but only to some iterative criterion. Further, as the low order problem is solved using Jacobian-Free Newton Krylov methods, a suitable preconditioner for the GMRES iterations is required. As the effectiveness of the preconditioners may decrease when more concurrent processes are used, we expect the low order solve to impact the overall effectiveness of the NDA method in parallel execution as well. Therefore, this work focuses on the question of how detrimental the asynchronicity of the high and low order iterative solutions is for the effectiveness of NDA solutions of realistic, unstructured grid, multigroup eigenvalue problems. The iterative convergence properties of Rattlesnake's NDA method for multigroup eigenvalue problems are studied for varying number of concurrent processes. Rattlesnake's NDA method is asynchronous because the high order transport sweep uses PBJ splitting and because the low order solve's preconditioners, algebraic multigrid and additive Schwarz, are asynchronous. We found that up to 144 processes the number of Picard iterations increases by a factor of 2-3 affecting but not destroying NDA's parallel performance for the C5G7 benchmark problem, a representative LWR (light water reactor) configuration. The solution of the NDA low order eigenvalue problem posed greater problems than expected for the solvers currently available in Rattlesnake mainly because of problems to effectively precondition the modified low-order problem. As a matter of fact, the low order problem becomes an advection-diffusion problem. Non-robustness was observed for the AMG preconditioned coarse mesh acceleration for more than 60 concurrent processes, which was fixed by increasing the number of permissible V-cycles per AMG call. For fine mesh acceleration AMG proved to be ineffective and we resorted to ASM. For both AMG and ASM, increasing number of linear iterations per nonlinear are observed when increasing the number of processes, but for ASM this problem appears to be worse. The results from this work also indicate that initial development efforts should be diverted from implementation of a high-order parallel sweeping algorithm to the effective and robust iterative solution of the low order NDA multigroup eigenvalue problem. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Peculiar long-range supercurrent in superconductor-ferromagnet-superconductor junction containing a noncollinear magnetic domain in the ferromagnetic region

We study the supercurrent in clean superconductor-ferromagnet-superconductor heterostructure containing a noncollinear magnetic domain in the ferromagnetic region. It is demonstrated that the magnetic domain can lead to a spin-flip scattering process, which reverses the spin orientations of the singlet Cooper pair and simultaneously changes the sign of the corresponding electronic momentum. If the ferromagnetic layers on both sides of magnetic domain have the same features, the long-range proximity effect will take place. That is because the singlet Cooper pair will create an exact phase-cancellation effect and gets an additional π phase shift as it passes through the entire ferromagnetic region. Then, the equal spin triplet pair only exists in the magnetic domain region and can not diffuse into the other two ferromagnetic layers. So, the supercurrent mostly arises from the singlet Cooper pairs, and the equal spin triplet pairs are not involved. This result can provide a approach for generating the long-range supercurrent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Heavy quark diffusion in strong magnetic fields at weak coupling and implications for elliptic flow

In this paper, we compute the momentum diffusion coefficients of heavy quarks, κ ∥ and κ ⊥ , in a strong magnetic field B along the directions parallel and perpendicular to B, respectively, at the leading order in QCD coupling constant α s . We consider a regime relevant for the relativistic heavy ion collisions, α s eB << T 2 << eB, so that thermal excitations of light quarks are restricted to the lowest Landau level (LLL) states. In the vanishing light-quark mass limit, we find κ LO ⊥ ∝ α 2 s TeB in the leading order that arises from screened Coulomb scatterings with (1+1)-dimensional LLL quarks, while κ ∥ gets no contribution from the scatterings with LLL quarks due to kinematic restrictions. We show that the first nonzero leading order contributions to κ LO ∥ come from the two separate effects: 1) the screened Coulomb scatterings with thermal gluons, and 2) a finite light-quark mass m q . The former leads to κ LO,gluon ∥ ∝ α 2 s T 3 and the latter to κ LO,massive ∥ ∝ α s (α s eB) 1/2 m 2 q . Based on our results, we propose a new scenario for the large value of heavy-quark elliptic flow observed in RHIC and LHC. Namely, when κ ⊥ >> κ ∥ , an anisotropy in drag forces gives rise to a sizable amount of the heavy-quark elliptic flow even if heavy quarks do not fully belong to an ellipsoidally expanding background fluid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Textured Nanoporous Mo:BiVO4 Photoanodes with High Charge Transport and Charge Transfer Quantum Efficiencies for Oxygen Evolution

We have developed a simple spin coating method to make high-quality nanoporous photoelectrodes of monoclinic BiVO4 and studied the ability of these electrodes to transport photogenerated carriers to oxidize sulfite and water. Samples containing molybdenum and featuring [001] out-of-plane crystallographic texture show a photocurrent and external quantum efficiency (EQE) for sulfite oxidation as high as 3.1 mA cm-2 and 60%, respectively, at 1.23 V versus reversible hydrogen electrode. By using an optical model of the electrode stack to accurately determine the fraction of electrode absorptance due to the BiVO4 active layer, we estimate that on average 70 +/- 5% of all photogenerated carriers escape recombination. A comparison of internal quantum efficiency as a function of film processing, illumination direction, and film thickness shows that electron transport is efficient and hole transport limits the photocurrent (hole diffusion length <40 nm). We find that Mo addition primarily improves electron transport and texturing mostly improves hole transport. Mo enhances electron transport by thinning the surface depletion layer or passivating traps and recombination centers at grain boundaries and interfaces, while improved hole transport in textured films may result from more efficient lateral hole extraction due to the texturing itself or the reduced density of deep gap states observed in photoemission measurements. Photoemission data also reveal that the films have bismuth-rich, vanadium- and oxygen-deficient surface layers, while ion scattering spectroscopy indicates a Bi-V-O surface termination. Without added catalysts, the plain BiVO4 electrodes oxidized water with an initial photocurrent and peak EQE of 1.7 mA cm-2 and 30%, respectively, which equates to a hole transfer efficiency to water of >64% at 1.23 V. The electrodes quickly photocorrode during water oxidation but show good stability during sulfite oxidation and indefinite stability in the dark. By improving the hole transport efficiency and coating these nanoporous BiVO4 films with an appropriate protective layer and oxygen evolution catalyst, it should be possible to achieve highly efficient and stable water oxidation at a practical pH.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Measurement and modeling of the multiwavelength optical properties of uncoated flame-generated soot

Optical properties of flame-generated black carbon (BC) containing soot particles were quantified at multiple wavelengths for particles produced using two different flames: a methane diffusion flame and an ethylene premixed flame. Measurements were made for (i) nascent soot particles,(ii) thermally denuded nascent particles, and (iii) particles that were coated and then thermally denuded, leading to the collapse of the initiallylacy, fractal-like morphology. The measured mass absorption coefficients(MACs) depended on soot maturity and generation but were similar between flames for similar conditions. For mature soot, here corresponding to particles with volume-equivalent diameters > ~ 160 nm, the MAC and absorption Ångström exponent (AAE) values were independent of particle collapse while the single-scatter albedo increased. The MAC values for these larger particles were also size-independent. The mean MAC value at 532 nm for larger particles was 9.1±1.1 m 2 g -1 , about 17 % higher than that recommended by Bond and Bergstrom (2006), and the AAE was close to unity. Effective, theory-specific complex refractive index(RI) values are derived from the observations with two widely used methods:Lorenz–Mie theory and the Rayleigh–Debye–Gans (RDG) approximation. Mietheory systematically underpredicts the observed absorption cross sections at all wavelengths for larger particles (with x >0.9 ) independent of the complex RI used, while RDG provides good agreement. (The dimensionless size parameter x = π d p / λ , where d p is particle diameter and λ is wavelength.) Importantly, this implies that the use of Mie theory within air quality and climate models, as is common, likely leads to under predictions in the absorption by BC, with the extent of underprediction depending on the assumed BC size distribution and complex RI used. We suggest that it is more appropriate to assume a constant,size-independent (but wavelength-specific) MAC to represent absorption by uncoated BC particles within models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Direct evidence for EMIC wave scattering of relativistic electrons in space: EMIC-Driven Electron Losses in Space

Electromagnetic ion cyclotron (EMIC) waves have been proposed to cause efficient losses of highly relativistic (>1 MeV) electrons via gyroresonant interactions. Simultaneous observations of EMIC waves and equatorial electron pitch angle distributions, which can be used to directly quantify the EMIC wave scattering effect, are still very limited, however. In the present study, we evaluate the effect of EMIC waves on pitch angle scattering of ultrarelativistic (>1 MeV) electrons during the main phase of a geomagnetic storm, when intense EMIC wave activity was observed in situ (in the plasma plume region with high plasma density) on both Van Allen Probes. EMIC waves captured by Time History of Events and Macroscale Interactions during Substorms (THEMIS) probes and on the ground across the Canadian Array for Real-time Investigations of Magnetic Activity (CARISMA) are also used to infer their magnetic local time (MLT) coverage. From the observed EMIC wave spectra and local plasma parameters, we compute wave diffusion rates and model the evolution of electron pitch angle distributions. In conclusion, by comparing model results with local observations of pitch angle distributions, we show direct, quantitative evidence of EMIC wave-driven relativistic electron losses in the Earth’s outer radiation belt.

58 GEOSCIENCES↗

DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗

DOE OSTI2020

Giant enhancement of exciton diffusivity in two-dimensional semiconductors

Two-dimensional (2D) semiconductors bear great promise for application in optoelectronic devices, but the low diffusivity of excitons stands as a notable challenge for device development. Here, we demonstrate that the diffusivity of excitons in monolayer MoS 2 can be improved from 1.5 ± 0.5 to 22.5 ± 2.5 square centimeters per second with the presence of trapped charges. This is manifested by a spatial expansion of photoluminescence when the incident power reaches a threshold value to enable the onset of exciton Mott transition. The trapped charges are estimated to be in a scale of 10 10 per square centimeter and do not affect the emission features and recombination dynamics of the excitons. The result indicates that trapped charges provide an attractive strategy to screen exciton scattering with phonons and impurities/defects. Pointing towards a new pathway to control exciton transport and many-body interactions in 2D semiconductors.

42 ENGINEERING↗

DOE OSTI2017

Evaluation of the National Solar Radiation Database (NSRDB): 1998-2015

This paper validates the performance of the physics-based Physical Solar Model (PSM) data set in the National Solar Radiation Data Base (NSRDB) to quantify the accuracy of the magnitude and the spatial and temporal variability of the solar radiation data. Achieving higher penetrations of solar energy on the electric grid and reducing integration costs requires accurate knowledge of the available solar resource. Understanding the impacts of clouds and other meteorological constituents on the solar resource and quantifying intra-/inter-hour, seasonal, and interannual variability are essential for accurately designing utility-scale solar energy projects. Solar resource information can be obtained from ground-based measurement stations and/or from modeled data sets. The availability of measurements is scarce, both temporally and spatially, because it is expensive to maintain a high-density solar radiation measurement network that collects good quality data for long periods of time. On the other hand, high temporal and spatial resolution gridded satellite data can be used to estimate surface radiation for long periods of time and is extremely useful for solar energy development. Because of the advantages of satellite-based solar resource assessment, the National Renewable Energy Laboratory developed the PSM. The PSM produced gridded solar irradiance -- global horizontal irradiance (GHI), direct normal irradiance (DNI), and diffuse horizontal irradiance -- for the NSRDB at a 4-km by 4-km spatial resolution and half-hourly temporal resolution covering the 18 years from 1998-2015. The NSRDB also contains additional ancillary meteorological data sets, such as temperature, relative humidity, surface pressure, dew point, and wind speed. Details of the model and data are available at https://nsrdb.nrel.gov. The results described in this paper show that the hourly-averaged satellite-derived data have a systematic (bias) error of approximately +5% for GHI and less than +10% for DNI; however, the scatter (root mean square error [RMSE]) difference is higher for the hourly averages.

14 SOLAR ENERGY↗

DOE OSTI2017

Evaluation of the National Solar Radiation Database (NSRDB): 1998-2015

14 SOLAR ENERGY↗

DOE OSTI2014

Probing for exoplanets hiding in dusty debris disks: Disk imaging, characterization, and exploration with HST/STIS multi-roll coronagraphy

Spatially resolved scattered-light images of circumstellar debris in exoplanetary systems constrain the physical properties and orbits of the dust particles in these systems. They also inform on co-orbiting (but unseen) planets, the systemic architectures, and forces perturbing the starlight-scattering circumstellar material. Using Hubble Space Telescope (HST)/Space Telescope Imaging Spectrograph (STIS) broadband optical coronagraphy, we have completed the observational phase of a program to study the spatial distribution of dust in a sample of 10 circumstellar debris systems and 1 'mature' protoplanetrary disk, all with HST pedigree, using point-spread-function-subtracted multi-roll coronagraphy. These observations probe stellocentric distances ≥5 AU for the nearest systems, and simultaneously resolve disk substructures well beyond corresponding to the giant planet and Kuiper Belt regions within our own solar system. They also disclose diffuse very low-surface-brightness dust at larger stellocentric distances. Herein we present new results inclusive of fainter disks such as HD 92945 (F {sub disk}/F {sub star} = 5 × 10{sup –5}), confirming, and better revealing, the existence of a narrow inner debris ring within a larger diffuse dust disk. Other disks with ring-like substructures and significant asymmetries and complex morphologies include HD 181327, for which we posit a spray of ejecta from a recent massive collision in an exo-Kuiper Belt; HD 61005, suggested to be interacting with the local interstellar medium; and HD 15115 and HD 32297, also discussed in the context of putative environmental interactions. These disks and HD 15745 suggest that debris system evolution cannot be treated in isolation. For AU Mic's edge-on disk, we find out-of-plane surface brightness asymmetries at ≥5 AU that may implicate the existence of one or more planetary perturbers. Time-resolved images of the MP Mus protoplanetary disk provide spatially resolved temporal variability in the disk illumination. These and other new images from our HST/STIS GO/12228 program enable direct inter-comparison of the architectures of these exoplanetary debris systems in the context of our own solar system.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Infrared reflectance spectra: Effects of particle size, provenance and preparation

We have recently developed methods for making more accurate infrared total and diffuse directional - hemispherical reflectance measurements using an integrating sphere. We have found that reflectance spectra of solids, especially powders, are influenced by a number of factors including the sample preparation method, the particle size and morphology, as well as the sample origin. On a quantitative basis we have investigated some of these parameters and the effects they have on reflectance spectra, particularly in the longwave infrared. In the IR the spectral features may be observed as either maxima or minima: In general, upward-going peaks in the reflectance spectrum result from strong surface scattering, i.e. rays that are reflected from the surface without bulk penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. The light signals reflected from solids usually encompass all such effects, but with strong dependencies on particle size and preparation. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to observe the effects on the spectral features: Bulk materials were ground with a mortar and pestle and sieved to separate the samples into various size fractions between 5 and 500 microns. The median particle size is demonstrated to have large effects on the reflectance spectra. For certain minerals we also observe significant spectral change depending on the geologic origin of the sample. All three such effects (particle size, preparation and provenance) result in substantial change in the reflectance spectra for solid materials; successful identification algorithms will require sufficient flexibility to account for these parameters.

Reflectance, Hemispherical reflectance, integratin↗

DOE OSTI2024

Cosmic-ray confinement in radio bubbles by micromirrors

Radio bubbles, ubiquitous features of the intracluster medium around active galactic nuclei, are known to rise buoyantly for multiple scale heights through the intracluster medium (ICM). It is an open question how the bubbles can retain their high-energy cosmic-ray content over such distances. We propose that the enhanced scattering of cosmic rays due to micromirrors generated in the ICM is a viable mechanism for confining the cosmic rays within bubbles and can qualitatively reproduce their morphology. We discuss the observational implications of such a model of cosmic-ray confinement.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Dynamic heterogeneity and nanophase separation in rubber-toughened amine-cured highly cross-linked polymer networks

Solid state nuclear magnetic resonance (NMR) spectroscopy and small-to wide-angle X-ray scattering (SWAXS) methods were used to characterize the heterogeneous dynamics and polymer domain structure in rubber modified thermoset materials containing the diglycidyl ether of bisphenol A (DGEBA) epoxy resin and a mixture of Jeffamine reactive rubber and 4,4-diaminodicyclohexylmethane (PACM) amine curing agent. The polymer chain dynamics and morphologies as a function of the PACM/Jeffamine ratio were determined. Using dipolar-filtered NMR experiments, the resulting networks are shown to be composed of mobile and rigid regions that are separated on nanometer length scales, along with a dynamically immobilized interface region. Proton NMR spin diffusion experiments measured the dimensions of the mobile phase to range between 9 and 66 nm and varied with the relative PACM concentration. Solid state 13 C magic angle spinning NMR experiments show that the highly mobile phase is composed entirely of the dynamically flexible polyether chains of the Jeffamine rubber, the immobilized interface region is a mixture of DGEBA, PACM, and the Jeffamine rubber, with the PACM cross-linked to DGEBA predominantly residing in the rigid phase. The SWAXS results showed compositional nanophase separation spanning the 11–77 nm range. These measurements of the nanoscale compositional and dynamic heterogeneity provide molecular level insight into the very broad and controllable glass transition temperature distributions observed for these highly cross-linked polymer networks.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Fundamental Surface Science of PFCs for Improved Plasma Performance in NSTX-U

This research applies to improving the plasma performance in the National Spherical Torus Experiment-Upgrade (NSTX-U). NSTX-U will extend the high performance plasmas produced and controlled in NSTX by doubling the heating power and extending the pulse duration by a factor of five. Both of these will substantially raise the thermal stress on plasma facing components (PFCs). Liquid metal-based PFCs, in particular lithium, have been used to improve the plasma performance of many tokamaks, but the predictive understanding needed for confident application of liquid metals and coatings in NSTX-U and future machines is in its infancy. Our work is aimed at applying surface analysis techniques to relevant materials and coatings in a controlled laboratory environment to understand the fundamental surface science and measure key properties that will guide the operations and optimize plasma facing materials at the higher temperatures expected in NSTX-U. Current plans for NSTX-U are to begin operations with carbon PFCs and gradually transition to refractory metal PFCs and liquid metal PFCs toward the end of the first 5 years. Accordingly, our research emphasizes the surface science of lithium on PFC substrates comprised of carbon, molybdenum, and stainless steel. Conditioning of these substrates with boron and the influence of impurities, such as water vapor, present in the tokamak environment will be investigated. These studies make quantitative measurements with low energy ion scattering (LEIS) and high-resolution X-ray photoelectron spectroscopy (HR-XPS) to characterize lithium and complex mixed-material deposits on metal single crystals, e.g. molybdenum, and practical alloys. We utilize ultrathin films of these deposits to be able to follow the surface chemistry and determine stoichiometry. The temperature dependence of surface properties and reactivity is a key parameter. Temperature programmed desorption (TPD) mass spectrometry is utilized to measure deuterium uptake and retention by these materials, and vibrational spectroscopy provides crucial information needed on surface species and chemical compounds. Additional measurements probe diffusion of oxygen into bulk lithium and explore lithium diffusion and wetting on molybdenum and stainless steel. The outcomes of these studies contributes to an improved understanding of plasma surface interactions and specific information needed for NSTX-U operations and the future development of lithium-conditioned plasma-facing components in high-heat flux long-pulse scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Dynamical Signatures of Thermotoga maritima Maltose-Binding Proteins Affected by Ligand Binding

Functional segregation among protein isoforms depends on the interplay of their overall structures and the molecular dynamics of these structures. Thermotoga maritima maltose-binding protein (tmMBP) isoforms show size-dependent differential binding of maltose and malto-oligomers while maintaining remarkable fold conservation. This differential behavior needs detailed characterization in native-like aqueous conditions to understand the effects of protein dynamics on ligand binding and recognition. Small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and dynamic light scattering (DLS) were used in conjunction with previously published computational molecular dynamics (MD) simulations to understand the dynamic behavior of tmMBPs experimentally. SANS provided information on the overall structure of the molecules, while NSE was used to determine the dynamics in the nanosecond time scale. Both tmMBP2 and tmMBP3 have a bidomain architecture linked with a flexible hinge, with the binding pocket sitting in the cleft between the two domains. tmMBP2 and tmMBP3 showed different solution dynamics, with the translational and rotational components dominating the dynamics of both systems, resulting in a clear differentiation of their diffusion pattern. A faster dynamics component was also observed and was attributed to segmental dynamics. Differences observed between the ligand-free (apo) and ligand-bound (holo) states of the two proteins are attributed to conformational entropy. Our results highlight the intricacies of how structure and dynamics can together shape binding to a repertoire of substrates in structurally similar proteins.

Diffusion↗

DOE OSTI2012

A RADIATION TRANSFER SOLVER FOR ATHENA USING SHORT CHARACTERISTICS

We describe the implementation of a module for the Athena magnetohydrodynamics (MHD) code that solves the time-independent, multi-frequency radiative transfer (RT) equation on multidimensional Cartesian simulation domains, including scattering and non-local thermodynamic equilibrium (LTE) effects. The module is based on well known and well tested algorithms developed for modeling stellar atmospheres, including the method of short characteristics to solve the RT equation, accelerated Lambda iteration to handle scattering and non-LTE effects, and parallelization via domain decomposition. The module serves several purposes: it can be used to generate spectra and images, to compute a variable Eddington tensor (VET) for full radiation MHD simulations, and to calculate the heating and cooling source terms in the MHD equations in flows where radiation pressure is small compared with gas pressure. For the latter case, the module is combined with the standard MHD integrators using operator splitting: we describe this approach in detail, including a new constraint on the time step for stability due to radiation diffusion modes. Implementation of the VET method for radiation pressure dominated flows is described in a companion paper. We present results from a suite of test problems for both the RT solver itself and for dynamical problems that include radiative heating and cooling. These tests demonstrate that the radiative transfer solution is accurate and confirm that the operator split method is stable, convergent, and efficient for problems of interest. We demonstrate there is no need to adopt ad hoc assumptions of questionable accuracy to solve RT problems in concert with MHD: the computational cost for our general-purpose module for simple (e.g., LTE gray) problems can be comparable to or less than a single time step of Athena's MHD integrators, and only few times more expensive than that for more general (non-LTE) problems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

The Interplay of Magnetically Dominated Turbulence and Magnetic Reconnection in Producing Nonthermal Particles

Magnetized turbulence and magnetic reconnection are often invoked to explain the nonthermal emission observed from a wide variety of astrophysical sources. By means of fully kinetic 2D and 3D particle-in-cell simulations, we investigate the interplay between turbulence and reconnection in generating nonthermal particles in magnetically dominated (or, equivalently, “relativistic”) pair plasmas. A generic by-product of the turbulence evolution is the generation of a nonthermal particle spectrum with a power-law energy range. The power-law slope p is harder for larger magnetizations and stronger turbulence fluctuations, and it can be as hard as p ≲ 2. The Larmor radius of particles at the high-energy cutoff is comparable to the size l of the largest turbulent eddies. Plasmoid-mediated reconnection, which self-consistently occurs in the turbulent plasma, controls the physics of particle injection. Then, particles are further accelerated by stochastic scattering off turbulent fluctuations. The work done by parallel electric fields—naturally expected in reconnection layers—is responsible for most of the initial energy increase and is proportional to the magnetization σ of the system, while the subsequent energy gain, which dominates the overall energization of high-energy particles, is powered by the perpendicular electric fields of turbulent fluctuations. The two-stage acceleration process leaves an imprint in the particle pitch-angle distribution: lowenergy particles are aligned with the field, while the highest-energy particles move preferentially orthogonal to it. The energy diffusion coefficient of stochastic acceleration scales as Dγ ~ 0.1σ( c/l ) γ 2 , where γ is the particle Lorentz factor. This results in fast cceleration timescales t acc ~ (3 /σ)l/c . Our findings have important implications for understanding the generation of nonthermal particles in high-energy astrophysical sources.

79 ASTRONOMY AND ASTROPHYSICS↗