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DOE OSTI2013

EXPLICIT-IMPLICIT SCHEME FOR RELATIVISTIC RADIATION HYDRODYNAMICS

We propose an explicit-implicit scheme for numerically solving special relativistic radiation hydrodynamic equations, which ensures a conservation of total energy and momentum (matter and radiation). In our scheme, zeroth and first moment equations of the radiation transfer equation are numerically solved without employing a flux-limited diffusion approximation. For an hyperbolic term, of which the timescale is the light crossing time when the flow velocity is comparable to the speed of light, is explicitly solved using an approximate Riemann solver. Source terms describing an exchange of energy and momentum between the matter and the radiation via the gas-radiation interaction are implicitly integrated using an iteration method. The implicit scheme allows us to relax the Courant-Friedrichs-Lewy condition in optically thick media, where heating/cooling and scattering timescales could be much shorter than the dynamical timescale. We show that our numerical code can pass test problems of one- and two-dimensional radiation energy transport, and one-dimensional radiation hydrodynamics. Our newly developed scheme could be useful for a number of relativistic astrophysical problems. We also discuss how to extend our explicit-implicit scheme to the relativistic radiation magnetohydrodynamics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

DOE OSTI2025

Static and dynamic properties of atomic nuclei with high-resolution potentials

Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Investigation of EMIC wave scattering as the cause for the BARREL 17 January 2013 relativistic electron precipitation event: A quantitative comparison of simulation with observations

Electromagnetic ion cyclotron (EMIC) waves were observed at multiple observatory locations for several hours on 17 January 2013. During the wave activity period, a duskside relativistic electron precipitation (REP) event was observed by one of the Balloon Array for Radiation belt Relativistic Electron Losses (BARREL) balloons and was magnetically mapped close to Geostationary Operational Environmental Satellite (GOES) 13. We simulate the relativistic electron pitch angle diffusion caused by gyroresonant interactions with EMIC waves using wave and particle data measured by multiple instruments on board GOES 13 and the Van Allen Probes. We show that the count rate, the energy distribution, and the time variation of the simulated precipitation all agree very well with the balloon observations, suggesting that EMIC wave scattering was likely the cause for the precipitation event. The event reported here is the first balloon REP event with closely conjugate EMIC wave observations, and our study employs the most detailed quantitative analysis on the link of EMIC waves with observed REP to date.

58 GEOSCIENCES↗

DOE OSTI2025

The ion-ion correlations in organic ionic plastic crystal

Organic ionic plastic crystals (OIPCs) are emerging as promising electrolyte materials for solid-state batteries. However, despite the fast ionic diffusion, OIPCs exhibit relatively low DC conductivity in solid phases caused by strong ion-ion correlations that suppress charge transport. To understand the origin of this suppression, we performed a study of ion dynamics in the OIPC 1-Ethyl-1-methylpyrrolidinium bis (trifluoromethyl sulfonyl) imide [P 12 ][TFSI] utilizing dielectric spectroscopy, light scattering, and Nuclear Magnetic Resonance diffusometry. Comparison of the results obtained in this study with the published earlier results on an OIPC with a completely different structure (Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate [P 1,2,2,4 ][PF 6 ]) revealed strong similarities in ion dynamics in both systems. Unlike DC conductivity, which may drop more than ten times between melted and solid phases, diffusion of anions and cations remains high and does not show strong changes at phase transition. The conductivity spectra in the broad frequency range demonstrate unusual shapes in solid phases with an additional step separating fast local ion motions from suppressed long-range charge diffusion controlling DC conductivity. We suggested that in solid phases, anions and cations can jump only between the specific ion sites defined by the crystalline structure. These constraints lead to strong cation-cation and anion-anion correlations strongly suppressing long-range charge transport.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Oxygen diffusivity in silicon derived from dynamical X-ray diffraction

Thickness dependent Pendelloesung oscillations are highly sensitive to strain fields from defects in a host crystal. Based on this, we present a novel technique to measure the precipitation kinetics of oxygen in silicon already at its early stage of clustering at high temperatures. At 900 Degree-Sign C, precipitates with a radius smaller than 4 nm and with a density of 1 {+-} 0.5 Multiplication-Sign 10{sup 13} 1/cm{sup 3} were observed. The technique was calibrated by complementary scanning transmission electron microscope and energy dispersive X-ray measurements in the range of normal diffusivity yielding a diffusion constant of 1.7 {+-} 0.1 Multiplication-Sign 10{sup -12}cm{sup 2}/s, which is close to the literature value of 2.074 Multiplication-Sign 10{sup -12}cm{sup 2}/s. The measurements have been made with the characteristic K{sub {alpha}1}-line of a high voltage tungsten X-ray tube at 59.31 keV, which provides the opportunity to illuminate through complex sample environments like high temperature scattering furnaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Characterization of a collimated neutron imager for low-rate fast neutron imaging

Spatial localization of special nuclear materials (SNM) via their neutron signatures amidst background requires knowledge of the background neutron environment or a means of separating a source from background based on low amounts of information. This requirement has created the need for characterizing the spatial distribution of the cosmogenic neutron background. Neutron scatter cameras have been developed and optimized for rapid detection of high activity sources, but have low imaging efficiency, making it difficult to use them to characterize low rate diffuse sources, such as the neutron background. The Low Intensity Neutron Imaging System (LINIS) is a collimated neutron imager that has been designed and optimized for imaging diffuse cosmogenic neutron background in the energy range of 0.5–15 MeV. LINIS operates using 16 liquid scintillation detectors shielded by ultra-high molecular weight polyethylene cylindrical collimators in a staggered orientation and rotates to 7 discrete positions, giving it roughly 2π sensitivity. Finally, LINIS has been characterized using (α, n) and fission neutron sources using two imaging techniques for neutron source localization, simple backprojection and Maximum Likelihood Expectation Maximization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Isolation of a 300 kDa, Au -1400 Gold Compound, the Standard 3.6 nm Capstone to a Series of Plasmonic Nanocrystals Protected by Aliphatic-like Thiolates

Disclosed herein is a method to obtain the ~300 kDa gold–hexanethiolate compound, extracted from the Faradaurate series of smaller (3) and larger (1) homologues, thereby permitting the first measurement of its distinctive properties by methods including mass spectrometry, optical spectroscopy, electron microscopy, X-ray scattering, and diffraction. The results suggest a monocrystalline metallic core (free of twinning planes) of ~3.1 nm minimum dimension, which supports a clear plasmonic optical response, along with a diffuse exterior shell. An idealized model to account for this (and smaller) members of the series is proposed based on the completion of a convex core of regular truncated-octahedral (TO) morphology, that is, the TO (5,5) crystallite comprising 1289 sites. The diffuse layer may comprise the 240 S sites (thiolate sulfur headgroups) and 96 Au-adatom sites, giving a total composition (1385,240) and a molar mass of ~301.0 kDa (90.7% Au). The ~300 and ~400 kDa gold compounds contain Au ~1400 and Au ~2000 atoms, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Three-Dimensional Morphology Control Yielding Enhanced Hole Mobility in Air-Processed Organic Photovoltaics: Demonstration with Grazing-Incidence Wide-Angle X-ray Scattering

Polymer organic photovoltaic (OPV) device performance is defined by the three-dimensional morphology of the phase-separated domains in the active layer. In this work, we determine the evolution of morphology through different stages of tailored solvent vapor and thermal annealing techniques in air-processed poly(3-hexylthiophene-2,5-diyl)/phenyl-C61-butyric acid methyl ester-based OPV blends. A comparative evaluation of the effect of solvent type used for vapor annealing was performed using grazing-incidence wide-angle X-ray scattering, atomic force microscopy, and UV–vis spectroscopy to probe the active-layer morphology. A nonhalogenated orthogonal solvent was found to impart controlled morphological features within the exciton diffusion length scales, enhanced absorbance, greater crystallinity, increased paracrystalline disorder, and improved charge-carrier mobility. Low-boiling, fast-diffusing isopropanol allowed the greatest control over the nanoscale structure of the solvents evaluated and yielded a cocontinuous morphology with narrowed domains and enhanced paths for the charge carrier to reach the anode.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Low temperature oxidation mechanisms of nanocrystalline magnetite thin film

A detailed investigation of the mechanisms related to the low temperature oxidation of nanocrystalline magnetite thin films into maghemite is presented. Despite strong differences in the functional properties of these two phases, structural similarities make it difficult to distinguish between them, and to quantify the oxidation process, particularly in the case of nanostructured polycrystalline layers. Contrary to the case of bulk materials or monocrystalline films and particles, the oxidation processes in nanocrystalline thin film have only scarcely been studied. In this work, structural and optical techniques, including X-ray diffraction (XRD), EXAFS/X-ray absorption near edge structure, FTIR, and Raman scattering, have been used to estimate the oxidation rate of magnetite. The overall oxidation reaction rates are discussed in the framework of two limiting cases corresponding to intra grain diffusion and to grain boundary diffusion. SIMS profiling and electrical measurements were also carried out to better assess the oxidation quantification in order to conclude on the predominant oxidation mechanisms in this heterogeneous material. We propose a qualitative model for the structure, in terms of insulating zone distribution, for partially oxidized films.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Atmospheric transmittance model for photosynthetically active radiation

A parametric model of the atmospheric transmittance in the PAR band is presented. The model can be straightforwardly applied for calculating the beam, diffuse and global components of the PAR solar irradiance. The required inputs are: air pressure, ozone, water vapor and nitrogen dioxide column content, Ångström's turbidity coefficient and single scattering albedo. Comparison with other models and ground measured data shows a reasonable level of accuracy for this model, making it suitable for practical applications. From the computational point of view the calculus is condensed into simple algebra which is a noticeable advantage. For users interested in speed-intensive computation of the effective PAR solar irradiance, a PC program based on the parametric equations along with a user guide are available online at http://solar.physics.uvt.ro/srms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Real-space local self-motion of protonated and deuterated water

Here, we report on the self-part of the Van Hove correlation function, the correlation function describing the dynamics of a single molecule, of water and deuterated water. The correlation function is determined by transforming inelastic scattering spectra of neutrons or x rays over a wide range of momentum transfer Q and energy transfer E to space R and time t. The short-range diffusivity is estimated from the Van Hove correlation function in the framework of the Gaussian approximation. The diffusivity has been found to be different from the long-range macroscopic diffusivity, providing information about local atomic dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗

DOE OSTI2024

Quantification of the Crack Evolution Process by Extracting Relevant Signal Components from Wave Propagation and Diffusive Transport Front Measurements

Wave propagation and diffusive transport phenomena in a geological rock sample undergoing crack evolution process are expected to interact with the mechanical discontinuities in the medium. The measurements of the signals associated with these phenomena can be used to assess and monitor the crack-driven micromechanical alterations in the rock. Different wave/diffusion phenomena, such as sonic propagation, pressure diffusion, and acoustic emission (AE), are sensitive to different elements of the mechanical discontinuities generated during the evolution of the crack clusters from initiation to coalescence. Sonic propagation, AE, and pressure diffusion monitoring have the potential to map the crack evolution because the transmitter-receiver arrays can be designed, arranged and tuned to (1) achieve maximum recovery of the scattered waveforms and travel times, (2) capture the later arrivals and multiple reflections, and (3) illuminate large rock volume. However, the structural/topological complexities of the mechanical discontinuities, complex distribution of the stress fields, complex mechanical alterations in media, and fluid redistribution in the crack system pose serious challenges for the detection and modeling of the crack evolution process (from here on, we will use the term ‘crack evolution process’ to mean that the crack evolution occurred under shallow crustal conditions). For purposes of accurately accounting such complexities and heterogeneities in the absence of reliable physical laws, simulation methods, and signal processing techniques, my early-career research proposal will develop and apply novel data-driven machine learning methods to: (1) extract signal components relevant to the various phases of crack evolution and (2) generate a 2D visual map of the crack evolution process.

58 GEOSCIENCES↗

DOE OSTI2022

The Chocolate Chip Cookie Model: Dust Geometry of Milky Way–like Disk Galaxies

We present a new two-component dust geometry model, the Chocolate Chip Cookie model, where the clumpy nebular regions are embedded in a diffuse stellar/interstellar medium disk, like chocolate chips in a cookie. By approximating the binomial distribution of the clumpy nebular regions with a continuous Gaussian distribution and omitting the dust scattering effect, our model solves the dust attenuation process for both the emission lines and stellar continua via analytical approaches. Our Chocolate Chip Cookie model successfully fits the inclination dependence of both the effective dust reddening of the stellar components derived from stellar population synthesis and that of the emission lines characterized by the Balmer decrement for a large sample of Milky Way–like (MW-like) disk galaxies selected from the main galaxy sample of the Sloan Digital Sky Survey. Our model shows that the clumpy nebular disk is about 0.55 times thinner and 1.6 times larger than the stellar disk for MW-like galaxies, whereas each clumpy region has a typical optical depth of τ cl,V ~ 0.5 in the V band. After considering the aperture effect, our model prediction on the inclination dependence of dust attenuation is also consistent with observations. Not only that, in our model, the dust attenuation curve of the stellar population naturally depends on the inclination, and its median case is consistent with the classical Calzetti law. As the modeling constraints are from the optical wavelengths, our model is unaffected by the optically thick dust component, which however could bias the model's prediction of the infrared emissions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Coupling of the hydration water dynamics and the internal dynamics of actin detected by quasielastic neutron scattering

Highlights: ► Quasielastic neutron scattering spectra of F-actin and G-actin were measured. ► Analysis of the samples in D{sub 2}O and H{sub 2}O provided the spectra of hydration water. ► The first layer hydration water around F-actin is less mobile than around G-actin. ► This difference in hydration water is in concert with the internal dynamics of actin. ► Water outside the first layer behaves bulk-like but influenced by the first layer. -- Abstract: In order to characterize dynamics of water molecules around F-actin and G-actin, quasielastic neutron scattering experiments were performed on powder samples of F-actin and G-actin, hydrated either with D{sub 2}O or H{sub 2}O, at hydration ratios of 0.4 and 1.0. By combined analysis of the quasielastic neutron scattering spectra, the parameter values characterizing the dynamics of the water molecules in the first hydration layer and those of the water molecules outside of the first layer were obtained. The translational diffusion coefficients (D{sub T}) of the hydration water in the first layer were found to be 1.2 × 10{sup −5} cm{sup 2}/s and 1.7 × 10{sup −5} cm{sup 2}/s for F-actin and G-actin, respectively, while that for bulk water was 2.8 × 10{sup −5} cm{sup 2}/s. The residence times were 6.6 ps and 5.0 ps for F-actin and G-actin, respectively, while that for bulk water was 0.62 ps. These differences between F-actin and G-actin, indicating that the hydration water around G-actin is more mobile than that around F-actin, are in concert with the results of the internal dynamics of F-actin and G-actin, showing that G-actin fluctuates more rapidly than F-actin. This implies that the dynamics of the hydration water is coupled to the internal dynamics of the actin molecules. The D{sub T} values of the water molecules outside of the first hydration layer were found to be similar to that of bulk water though the residence times are strongly affected by the first hydration layer. This supports the recent observation on intracellular water that shows bulk-like behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Assessing the influence of microstructure on uranium hydride size distributions via small angle neutron scattering

Here, the effect of microstructure on the internal hydriding behavior of both cast (1 mm grain size) and rolled (25 μm grain size) uranium containing hydrogen concentrations between 0 and 1.8 wppm were evaluated via small angle neutron scattering (SANS). Increasing hydrogen content up to 1.8 wppm in the cast uranium only weakly affected the average uranium hydride (UH 3 ) precipitate size, calculated from the SANS data. Conversely, the UH 3 phase fraction was found to strongly depend on the hydrogen content in the same cast samples. A substantially reduced UH 3 particle size distribution was observed in the rolled uranium relative to cast uranium containing the same nominal hydrogen content. It is hypothesized that the suppression of UH 3 formation in the rolled uranium is driven by increased hydrogen trapping at grain boundaries, and theoretical calculations that account for trap density, potency, and hydrogen diffusion kinetics support this hypothesis.

36 MATERIALS SCIENCE↗