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DOE OSTI2014

Near-surface depletion of antimony during the growth of GaAsSb and GaAs/GaAsSb nanowires

The near-surface reduction of the Sb mole fraction during the growth of GaAsSb nanowires (NWs) and GaAs NWs with GaAsSb inserts has been studied using quantitative high-angle annular dark field scanning transmission electron microscopy (STEM). A model for diffusion of Sb in the hexagonal NWs was developed and employed in combination with the quantitative STEM analysis. GaAsSb NWs grown by Ga-assisted molecular beam epitaxy (MBE) and GaAs/GaAsSb NWs grown by Ga- and Au-assisted MBE were investigated. At the high temperatures employed in the NW growth, As-Sb exchange at and outward diffusion of Sb towards the surface take place, resulting in reduction of the Sb concentration at and near the surface in the GaAsSb NWs and the GaAsSb inserts. In GaAsSb NWs, an increasing near-surface depletion of Sb was observed towards the bottom of the NW due to longer exposure to the As beam flux. In GaAsSb inserts, an increasing change in the Sb concentration profile was observed with increasing post-insert axial GaAs growth time, resulting from a combined effect of radial GaAs overgrowth and diffusion of Sb. The effect of growth temperature on the diffusion of Sb in the GaAsSb inserts was identified. The consequences of these findings for growth optimization and the optoelectronic properties of GaAsSb are discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Diffusion–convection model of runaway electrons due to large magnetohydrodynamic perturbations in post-thermal quench plasmas

Systematic test particle tracing simulations for runaway electrons (REs) are performed for six post-thermal quench equilibria from DIII-D and ITER, where large scale, kink-like n = 1 (n is the toroidal mode number) magnetohydrodynamic (MHD) instabilities are found. The modeled particle guiding center orbits allow extraction of the effective diffusion–convection coefficients of REs in the presence of large three-dimensional (3D) perturbations up to 10% of the equilibrium toroidal field. With a fixed spatial distribution of the field perturbation, the RE transport coefficients along the plasma radial coordinate track reasonably well with the surface-averaged perturbation level. A substantial variation in the value of the transport coefficients—by three orders of magnitude in most cases, however, occurs with varying launching location of REs along the plasma radius. Large 3D perturbations almost always lead to comparable diffusion and convection processes, meaning that diffusion alone is insufficient to describe the particle motion. At lower (but still high) level of perturbation, the RE convection is found to be dominant over diffusion. A similar observation is made when the perturbation is too strong. In the presence of large perturbation, the dependence of the RE transport on the particle energy is sensitive to the spatial distribution of the perturbation. Based on numerically obtained RE transport coefficients, an analytic fitting model is proposed to quantify the particle diffusion and convection processes due to large MHD events in post-thermal quench plasmas. The model is shown to reasonably well reproduce the direct test particle tracing results for the RE loss fraction and can, thus, be useful for incorporating into other kinetic RE codes in order to simulate the RE beam evolution in the presence of large 3D perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Understanding the mechanisms of amorphous creep through molecular simulation

Significance The individual and collective molecular displacements in an amorphous solid undergoing plastic deformation are simulated by an atomistic method that allows incremental motions to be observed over a time window of fractions of seconds. Because the timescale matches well with the conditions of experimental measurements, simulation details provide dynamical evidence for the fundamental mechanisms of amorphous creep. In particular, knowledge of the interplay between diffusion (flow) and mechanical deformation processes enables us to explain the stress and temperature behavior of the experimental data as well as the validity of model descriptions of molecular mechanisms in terms of spatially and temporally heterogeneous fluctuations.

42 ENGINEERING↗

DOE OSTI2014

Healing of polymer interfaces: Interfacial dynamics, entanglements, and strength

Self-healing of polymer films often takes place as the molecules diffuse across a damaged region, above their melting temperature. Using molecular dynamics simulations we probe the healing of polymer films and compare the results with those obtained for thermal welding of homopolymer slabs. These two processes differ from each other in their interfacial structure since damage leads to increased polydispersity and more short chains. A polymer sample was cut into two separate films that were then held together in the melt state. The recovery of the damaged film was followed as time elapsed and polymer molecules diffused across the interface. The mass uptake and formation of entanglements, as obtained from primitive path analysis, are extracted and correlated with the interfacial strength obtained from shear simulations. We find that the diffusion across the interface is signifcantly faster in the damaged film compared to welding because of the presence of short chains. Though interfacial entanglements increase more rapidly for the damaged films, a large fraction of these entanglements are near chain ends. As a result, the interfacial strength of the healing film increases more slowly than for welding. For both healing and welding, the interfacial strength saturates as the bulk entanglement density is recovered across the interface. However, the saturation strength of the damaged film is below the bulk strength for the polymer sample. At saturation, cut chains remain near the healing interface. They are less entangled and as a result they mechanically weaken the interface. When the strength of the interface saturates, the number of interfacial entanglements scales with the corresponding bulk entanglement density. Chain stiffness increases the density of entanglements, which increases the strength of the interface. Our results show that a few entanglements across the interface are sufficient to resist interfacial chain pullout and enhance the mechanical strength.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Sandia's Current Energy Conversion module for Flexible-Mesh Delft3D flow solver v. 1.0

The DOE has funded Sandia National Labs (SNL) to develop an open-source modeling tool to guide the design and layout of marine hydrokinetic (MHK) arrays to maximize power production while minimizing environmental effects. This modeling framework simulates flows through and around a MHK arrays while quantifying environmental responses. As an augmented version of the Dutch company, Deltares’s, environmental hydrodynamics code, Delft3D, SNL-Delft3D-CEC-FM includes a new module that simulates energy conversion (momentum withdrawal) by MHK current energy conversion devices with commensurate changes in the turbulent kinetic energy and its dissipation rate. SNL-Delft3D-CEC-FM modified the Delft3D flexible mesh flow solver, DFlowFM. The Following is a description of Deltares’s open-source code Delft3D from which Delft3D-CEC is built upon. “Delft3D is a world leading 3D modeling suite to investigate hydrodynamics, sediment transport and morphology and water quality for fluvial, estuarine and coastal environments. As per 1 January 2011, the Delft3D flow (FLOW), morphology (MOR) and waves (WAVE) modules are available in open source. The software is used and has proven his capabilities on many places around the world, like the Netherlands, USA, Hong Kong, Singapore, Australia, Venice, etc. The software is continuously improved and developed with innovating advanced modelling techniques as consequence of the research work of our institute and to stay world leading. The FLOW module is the heart of Delft3D and is a multi-dimensional (2D or 3D) hydrodynamic (and transport) simulation program which calculates non-steady flow and transport phenomena resulting from tidal and meteorological forcing on a curvilinear, boundary fitted grid or spherical coordinates. In 3D simulations, the vertical grid is defined following the so-called sigma coordinate approach or Z-layer approach. The MOR module computes sediment transport (both suspended and bed total load) and morphological changes for an arbitrary number of cohesive and non-cohesive fractions. Both currents and waves act as driving forces and a wide variety of transport formulae have been incorporated. For the suspended load this module connects to the 2D or 3D advection-diffusion solver of the FLOW module; density effects may be taken into account. An essential feature of the MOR module is the dynamic feedback with the FLOW and WAVE modules, which allow the flows and waves to adjust themselves to the local bathymetry and allows for simulations on any time scale from days (storm impact) to centuries (system dynamics). It can keep track of the bed composition to build up a stratigraphic record. The MOR module may be extended to include extensive features to simulate dredging and dumping scenarios. For over 30 years Deltares has been in the forefront of these types of combined morphological simulation techniques.”

Chartand, Chris↗

DOE OSTI2022

Phase-field simulations of fission gas bubble growth and interconnection in U-(Pu)-Zr nuclear fuel

Abstract The growth and interconnection of fission gas bubbles in the hotter central regions of U-(Pu)-Zr nuclear fuel has been simulated with a phase-field model. The Cahn-Hilliard equation was used to represent the two-phase microstructure, with a single defect species. The volume fraction of the bubble phase and surface area of the bubble-matrix interface were determined during growth and interconnection. Surface area increased rapidly during the initial stages of growth, then slowed and finally decreased as bubble interconnection began and coarsening acted to reduce surface area. The fraction of the bubbles vented to a simulation domain boundary, f V , was quantified as a measure of the microstructure’s interconnectivity and plotted as a function of porosity p . The defect species diffusivity was varied; although changes in diffusivity significantly affected the microstructure, the plots of f V vs. p did not change significantly. The percolation threshold p c was calculated to be approximately 0.26, depending on the assumed diffusivity and using an initial bubble number density based on experimental observations. This is slightly smaller than the percolation threshold for continuum percolation of overlapping 3D spheres. The simulation results were used to parameterize two different engineering-scale swelling models for U-(Pu)-Zr in the nuclear fuel performance code BISON.

Aagesen, Larry K. (ORCID:000000034936676X)↗

NASA NTRS1977

Plasma field characteristics of directional discontinuities in the interplanetary medium

The paper examines plasma and magnetic-field changes occurring across 1359 directional discontinuities taken from interplanetary data spanning almost four solar rotations. The plasma field characteristics of these events exhibit a distinct variation with large-scale solar-wind velocity. At low velocities, tangential discontinuities appear to predominate. At higher velocities, a substantial and increasing fraction of directional discontinuities exhibits the plasma field properties expected of outwardly propagating rotational discontinuities. The results of Sari (1972, 1975) and of the present study suggest that in the calculation of propagation diffusion coefficients for low-energy cosmic rays, the effects of directional discontinuities should be subtracted from the magnetic fluctuation spectrum during relatively quiet wind conditions. It is not clear that such subtraction is necessary during more disturbed periods.

Solodyna, C. V.↗

NASA NTRS1977

Model for premixed turbulent flames

Flame speed and mean degree of reaction profiles are determined for an ensemble mean one-dimensional premixed turbulent flame. Elementary closure models are employed to treat turbulence closure problems arising from the nonlinear convective and chemical reaction rate terms in the time-dependent fuel conservation equation; a constant eddy diffusivity is useed to model correlation terms derived from the convective term. An expression developed for fuel consumption is solved to obtain the turbulent flame speed and the variation of mean fuel mass fraction across the flame. Comparison of the numerical analysis with experimental data indicates the importance of the quenching of the combustion reaction in high-wavenumber eddies.

Gouldin, F. C.↗

NASA NTRS1985

Fabrication of ceramic components for advanced gas turbine engines

The AGT101 ceramic gas turbine engine feasibility study has made use of the slip casting of silicon or silicon nitride powders to produce either reaction-bonded or sintered components such as turbine rotors, turbine shrouds, and inner and outer diffusers. Attention is given to the effects of processing parameters on the microstructure and properties of the finished components; the parameters encompass powder particle size distribution, casting slip viscosity, pH, and solid content fraction. The green slip cast components were consolidated by nitriding, sintering, or sinter/HIPping.

Liu, F.↗

NASA NTRS1987

Size and Shape of Solid Fuel Diffusion Flames in Very Low Speed Flows

The effect of very low speed forced flows on the size and shape of a solid fuel diffusion flame are investigated experimentally. Flows due to natural convection are eliminated by performing the experiment in low gravity. The range of velocities tested is 1.5 cm/s to 6.3 cm/s and the mole fraction of oxygen in the O2/N2 atmosphere ranges from 0.15 to 0.19. The flames did not reach steady state in the 5.2 sec to which the experiment was limited. Despite limited data, trends in the transient flame temperature and, by means of extrapolation, the steady state flame size are deduced. As the flow velocity is reduced, the flames move farther from the fuel surface, and the transient flame temperature is lowered. As the oxygen concentration is reduced the flames move closer to the fuel sample and the transient flame temperature is reduced. With stand off distances up to 8.5 + or - 0.7 mm and thicknesses around 1 or 2 mm, these flames are much weaker than flames observed at normal gravity. Based on the performance of the equipment and several qualitative observations, suggestions for future work are made.

Foutch, David W.↗

NASA NTRS1987

Three-dimensional computations of transverse hydrogen jet combustion in a supersonic airstream

A computational fluid dynamics (CFD) code is being developed to compute the mixing and combustion of hydrogen fuel in the turbulent flow fields of supersonic combustion ramjets (scramjet). The code solves the three-dimensional Reynolds time-averaged complete Navier-Stokes equations including transport equations for a four species, two reaction, global finite rate chemistry model. The code was applied to the case of transverse injection of hydrogen from a sonic circular orifice into a supersonic airstream. The equations were numerically integrated using MacCormack's explicit method, and the algebraic eddy viscosity model of Baldwin-Lomax was used to model the turbulence. In the species transport and energy equations, diffusion coefficients based on Fick's Law and an assumption of unit Lewis number were applied. Computed features of the three-dimensional flow field are depicted by static pressure, static temperature, mass fraction of species, and velocity vectors. For engineering interest, mixing and combustion parameters were examined to assess the effect of injector diameter, injected fuel pressure, fuel-air ratio, and spacing of fuel injectors. The objective of the present paper is to demonstrate the capability of the present three-dimensional spatially elliptic, CFD code for turbulent, reacting flow. Application of the code to specific supersonic combustion configurations is planned.

Uenishi, K.↗

NASA NTRS1988

On the application of pseudo-spectral FFT technique to non-periodic problems

The reduction-to-periodicity method using the pseudo-spectral Fast Fourier Transform (FFT) technique is applied to the solution of nonperiodic problems including the two-dimensional Navier-Stokes equations. The accuracy of the method is demonstrated by calculating derivatives of given functions, one- and two-dimensional convective-diffusive problems, and by comparing the relative errors due to the FFT method with seocnd order Finite Difference Methods (FDM). Finally, the two-dimensional Navier-Stokes equations are solved by a fractional step procedure using both the FFT and the FDM methods for the driven cavity flow and the backward facing step problems. Comparisons of these solutions provide a realistic assessment of the FFT method indicating its range of applicability.

Biringen, S.↗

DOE OSTI2015

Internal dynamics of F-actin and myosin subfragment-1 studied by quasielastic neutron scattering

Various biological functions related to cell motility are driven by the interaction between the partner proteins, actin and myosin. To obtain insights into how this interaction occurs, the internal dynamics of F-actin and myosin subfragment-1 (S1) were characterized by the quasielastic neutron scattering measurements on the solution samples of F-actin and S1. Contributions of the internal motions of the proteins to the scattering spectra were separated from those of the global macromolecular diffusion. Analysis of the spectra arising from the internal dynamics showed that the correlation times of the atomic motions were about two times shorter for F-actin than for S1, suggesting that F-actin fluctuates more rapidly than S1. It was also shown that the fraction of the immobile atoms is larger for S1 than for F-actin. These results suggest that F-actin actively facilitates the binding of myosin by utilizing the more frequent conformational fluctuations than those of S1. - Highlights: • We studied the internal dynamics of F-actin and myosin S1 by neutron scattering. • The correlation times of the atomic motions were smaller for F-actin than for S1. • The fraction of the immobile atoms was also smaller for F-actin than for S1. • Our results suggest that mobility of atoms in F-actin is higher than that in S1. • We propose that high flexibility of F-actin facilitates the binding of myosin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Paleotemperatures at the lunar surfaces from open system behavior of cosmogenic 38 Ar and radiogenic 40 Ar

The simultaneous diffusion of both cosmogenic 38 Ar and radiogenic 40 Ar from solid phases is controlled by the thermal conditions of rocks while residing near planetary surfaces. Combined observations of 38 Ar/ 37 Ar and 40 Ar/ 39 Ar ratios during stepwise degassing analyses of neutron-irradiated Apollo samples can distinguish between diffusive loss of Ar due to solar heating of the rocks and that associated with elevated temperatures during or following impact events; the data provide quantitative constraints on the durations and temperatures of each process. From sequentially degassed 38 Ar/ 37 Ar ratios can be calculated a spectrum of apparent 38 Ar exposure ages versus the cumulative release fraction of 37 Ar, which is particularly sensitive to conditions at the lunar surface typically over ~106–108 year timescales. Due to variable proportions of K- and Ca-bearing glass, plagioclase and pyroxene, with variability in the grain sizes of these phases, each sample will have distinct sensitivity to, and therefore different resolving power on, past near-surface thermal conditions. Furthermore, we present the underlying assumptions, and the analytical and numerical methods used to quantify the Ar diffusion kinetics in multi-phase whole-rock analyses that provide these constraints.

58 GEOSCIENCES↗

DOE OSTI2025

Refining fast calorimeter simulations with a Schrödinger Bridge

Machine learning-based simulations, especially calorimeter simulations, are promising tools for approximating the precision of classical high energy physics simulations with a fraction of the generation time. Nearly all methods proposed so far learn neural networks that map a random variable with a known probability density, like a Gaussian, to realistic-looking events. In many cases, physics events are not close to Gaussian and so these neural networks have to learn a highly complex function. We study an alternative approach: Schrödinger bridge Quality Improvement via Refinement of Existing Lightweight Simulations (SQuIRELS). SQuIRELS leverages the power of diffusion-based neural networks and Schrödinger bridges to map between samples where the probability density is not known explicitly. We apply SQuIRELS to the task of refining a classical fast simulation to approximate a full classical simulation. On simulated calorimeter events, we find that SQuIRELS is able to reproduce highly non-trivial features of the full simulation with a fraction of the generation time.

Calorimeter methods↗

NASA NTRS1982

Possible contributions of supernova remnants to the soft X-ray diffuse background (0.1 - 1keV)

Almost all of the B band (0.10-0.19 keV) and C band (0.15-0.28 keV) X-rays probably originate in a hot region surrounding the Sun, which Cox and Anderson modeled as a supernova remnant. This same region may account for a significant fraction of the M band (0.5-1 keV) X-rays if the nonequilibrium models of Cox and Anderson are applicable. A population of distant SNR similar to the local region, with center-to-center spacing of about 300 pc, could provide enough galactic M band emission to fill in the dip in the count rate in the galactic plane that would otherwise be present due to absorption of both the extra galactic power law flux and any large-scale-height stellar (or galactic halo) emission.

Sanders, W. T.↗

DOE OSTI2024

Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu

Electrochemical CO 2 reduction on Cu is a promising approach to produce value-added chemicals using renewable feedstocks, yet various Cu preparations have led to differences in activity and selectivity toward single and multicarbon products. Here, we find, surprisingly, that the effective catalytic activity toward ethylene improves when there is a larger fraction of less active sites acting as reservoirs of *CO on the surface of Cu nanoparticle electrocatalysts. In an adaptation of chemical transient kinetics to electrocatalysis, we measure the dynamic response of a gas diffusion electrode (GDE) cell when the feed gas is abruptly switched between Ar (inert) and CO. When switching from Ar to CO, CO reduction (COR) begins promptly, but when switching from CO to Ar, COR can be maintained for several seconds (delay time) despite the absence of the CO reactant in the gas phase. A three-site microkinetic model captures the observed dynamic behavior and shows that Cu catalysts exhibiting delay times have a less active *CO reservoir that exhibits fast diffusion to active sites. The observed delay times and the estimated *CO reservoir sizes are affected by catalyst preparation, applied potential, and microenvironment (electrolyte cation identity, electrolyte pH, and CO partial pressure). Notably, we estimate that the *CO reservoir surface coverage can be as high as 88 ± 7% on oxide-derived Cu (OD-Cu) at high overpotentials (–1.52 V vs SHE) and this increases in reservoir coverage coincide with increased turnover frequencies to ethylene. We also estimate that *CO can travel substantial distances (up to 10s of nm) prior to desorption or reaction. It appears that active C–C coupling sites by themselves do not control selectivity to C 2+ products in electrochemical COR; the supply of CO to those sites is also a crucial factor. More generally, the overall activity of Cu electrocatalysts cannot be approximated from linear combinations of individual site activities. Future designs must consider the diversity of the catalyst network and account for intersite transportation pathways.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2025

What Makes Au Nanospheres Superior to Octahedral and Cubic Counterparts for the Deposition of a Pt Monolayer Shell?

This study demonstrates that Au nanospheres are advantageous over their octahedral and cubic counterparts as seeds in the synthesis of Au@Pt core−shell nanocrystals with a monolayer shell. In combination with experimental characterization, we show through training a machine-learned interatomic potential that the Au nanospheres exhibit a large fraction of lowcoordination atoms which are uniformly distributed over the surface. The corresponding high-index facets, including {211}, {311}, {331}, {210}, and {310}, on a spherical seed promote nucleation while greatly shortening the diffusion distance for adatoms. In addition, the high-index facets are instrumental in retaining the deposited Pt atoms on the outermost surface by retarding their inter-diffusional exchange with the underlying Au atoms. By switching from a monolayer made of pure Pt to those made of Pt−Au alloys, we can optimize both the activity and selectivity of the nanocrystals toward the two-electron oxygen reduction reaction for the electrochemical synthesis of H 2 O 2 . This method should be extendible to the fabrication of other core−shell nanocatalysts with desired monolayer shells for various catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗