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At least 811 records · Page 45

PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 217 processor cores on problems composed of over 2 billion degrees of freedom. The code is currently being applied to simulate uranium transport at the Hanford 300 Area and CO2 sequestration in deep geologic formations.

carbon sequestration↗

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume I – Predicting Initial Microstructures

This report summarizes the current state of modeling and simulation methods for predicting the initial structure and properties of material in components assembled using advanced manufacturing technologies (AMTs). The report is the first volume in a two-volume series. This first volume focuses on predicting initial microstructures of AM material. The second volume discusses predicting material properties given the initial microstructure. The focus is on technologies of particular relevance to the design and manufacture of nuclear reactor components. The purpose of the report is to help develop the technical knowledge base to support regulatory decisions that will be needed to assess nuclear components manufactured with AMTs as these components are installed at nuclear power plants (NPPs). The report develops a list of AMTs of particular interest to the NRC and summarizes the key microstructural features and corresponding processing parameters relevant to each technology. Further sections describe available physically-based and data-driven prediction methods and survey widely available software tools. The report concludes with a summary of gaps that may be of particular interest to the NRC when evaluating modeling and simulation methods for AMTs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SU-E-J-140: Simulation Study Using Thermoacoustics to Image Proton Dose and Range in Water and Skull Phantom

Purpose: In this study, thermoacoustic pressure signals generated from a proton beam were simulated in water and currently within a skull phantom to investigate the sensitivity of radioacoustic CT imaging in the brain. Methods: Thermoacoustically generated pressure signals from a pulse pencil proton beam (12, 15, 20, and 27cm range) were simulated in water. These simulated pressure signal are detected using a (71) transducer array placed along the surface of a cylinder (30cm × 40cm) and rotated over 2π (in 2 degree increments), where the normal vector to the surface of each transducer intersects the isocenter of the scanner. Currently, a software skull phantom is positioned at isocenter, where the scattering, absorption and speed of dispersion of the thermoacoustic signal through a three layer cortical-trabecular-cortical structure is being simulated. Based on data obtained from the literature, the effects of acoustic attenuation and speed-of-sound (dispersion) will be applied within the 3D FBP algorithm to obtain dosimetric images. Results: Based on hydrophone detector specifications, a 0.5MHz bandwidth and 50dB re 1μPa per Hz^1/2, a 1.6cGy sensitivity at the Bragg peak was demonstrated while maintaining a 1.0 mm (FWHM) range resolution along the central axis of the beam. Utilizing this same information, the integral dose within the Bragg peak and distal edge compared to MC had a 2% (statistical) and 5% voxel-based RMS at this same dose sensitivity. We plan to present preliminary data determining the range sensitivity for a head phantom for this scanner design and the feasibility of imaging the proton dose in patients with a brain tumor undergoing therapy. Conclusion: RACT scanner provides 3D dosimetric images with 1.6cGy (Bragg peak) sensitivity with 1mm range sensitivity. Simulations will be performed to determine feasibility to treat brain cancer patients.

60 APPLIED LIFE SCIENCES↗

A hybrid 3D/2D field response calculation for liquid argon detectors with PCB based anode plane

Liquid Argon Time Projection Chamber (LArTPC) technology is commonly utilized in neutrino detector designs. It enables detailed reconstruction of neutrino events with high spatial precision and low energy threshold. Its field response (FR) model describes the time-dependent electric currents induced in the anode-plane electrodes when ionization electrons drift nearby. An accurate and precise FR is a crucial input to LArTPC detector simulations and charge reconstruction. Established LArTPC designs have been based on parallel wire planes. It allows accurate and computationally economic two-dimensional (2D) FR models utilizing the translational symmetry along the direction of the wires. Recently, novel LArTPC designs utilize electrodes formed on printed circuit board (PCB) in the shape of strips with through holes. The translational symmetry is no longer a good approximation near the electrodes and a new FR calculation that employs regions with three dimensions (3D) has been developed. Extending the 2D models to 3D would be computationally expensive. Fortuitously, the nature of strips with through holes allows for a computationally economic approach based on the finite-difference method (FDM). In this paper, we present a new software package pochoir that calculates LArTPC field response for these new strip-based anode designs. This package combines 3D calculations in the volume near the electrodes with 2D far-field solutions to achieve fast and precise field response computation. We apply the resulting FR to simulate and reconstruct samples of cosmic-ray muons and 39 Ar decays from a Vertical Drift (VD) detector prototype operated at CERN. We find the difference between real and simulated data within 5%. Current state-of-the-art LArTPC software requires a 2D FR which we provide by averaging over one dimension and estimate that variations lost in this average are smaller than 7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY‐CQL3D code has been used to do systematic ray‐tracing and Fokker‐Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full‐wave code TORLH has been used for the simulation of the LH physics in the EAST, including full‐wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi‐linear electron Landau damping cases. These simulations represent an important addition to the validation studies of the GENRAY‐CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Terahertz electron cyclotron maser interactions with an axis-encircling electron beam

To generate terahertz radiation via the electron cyclotron maser instability, harmonic interactions are essential in order to reduce the required magnetic field to a practical value. Also, high-order mode operation is required to avoid excessive Ohmic losses. The weaker harmonic interaction and mode competition associated with an over-moded structure present challenging problems to overcome. The axis-encircling electron beam is a well-known recipe for both problems. It strengthens the harmonic interaction, as well as minimizing the competing modes. Here, we examine these advantages through a broad data base obtained for a low-power, step-tunable, gyrotron oscillator. Linear results indicate far more higher-harmonic modes can be excited with an axis-encircling electron beam than with an off-axis electron beam. However, multi-mode, time-dependent simulations reveal an intrinsic tendency for a higher-harmonic mode to switch over to a lower-harmonic mode at a high beam current or upon a rapid current rise. Methods are presented to identify the narrow windows in the parameter space for stable harmonic interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Auger generation as an intrinsic limit to tunneling field-effect transistor performance

Many in the microelectronics field view tunneling field-effect transistors (TFETs) as society's best hope for achieving a >10× power reduction for electronic devices; however, despite a decade of considerable worldwide research, experimental TFET results have significantly underperformed simulations and conventional MOSFETs. To explain the discrepancy between TFET experiments and simulations, we investigate the parasitic leakage current due to Auger generation, an intrinsic mechanism that cannot be mitigated with improved material quality or better device processing. We expose the intrinsic link between the Auger and band-to-band tunneling rates, highlighting the difficulty of increasing one without the other. From this link, we show that Auger generation imposes a fundamental limit on ultimate TFET performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Injector design for liner-on-target gas-puff experiments

We present the design of a gas-puff injector for liner-on-target experiments. The injector is composed of an annular high atomic number (e.g., Ar and Kr) gas and an on-axis plasma gun that delivers an ionized deuterium target. The annular supersonic nozzle injector has been studied using Computational Fluid Dynamics (CFD) simulations to produce a highly collimated (M > 5), ∼1 cm radius gas profile that satisfies the theoretical requirement for best performance on ∼1-MA current generators. The CFD simulations allowed us to study output density profiles as a function of the nozzle shape, gas pressure, and gas composition. We have performed line-integrated density measurements using a continuous wave (CW) He–Ne laser to characterize the liner gas density. The measurements agree well with the CFD values. We have used a simple snowplow model to study the plasma sheath acceleration in a coaxial plasma gun to help us properly design the target injector.

Valenzuela, J. C. (ORCID:0000000184994599)↗

RIA Experimentation Benchmark

Significant developments have been applied to the Bison code to make it capable for Reactivity- Initiated Accident (RIA) simulations. This report documents efforts to demonstrate the current Bison capabilities for an RIA simulation with a comparison to experimental and benchmark data. A number of CABRI REP and CIP cases have been modeled and compared to experimental and other code prediction results. This work shows that Bison is capable of predicting thermal, mechanical, and fission gas release data in agreement with the experimental results and other fuel performance code predictions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A different approach to solar cell simulation

Highlights: • A new simulation program has been developed and operated for the Au/n-GaN device. • Device inhomogeneity is introduced to program via fluctuation factor term. • The barrier height fluctuation factor strongly affects the device characteristics. - Abstract: Zero barrier height inhomogeneity in the device is generally assumed to conform to Gaussian distribution in the literature. In this study, zero barrier height inhomogeneity has been adopted to obey random distribution. Cell was divided into elementary diodes, which were connected in parallel to each other. The current–voltage characteristics of the cell were obtained by developed device modeling program for various zero barrier height inhomogeneity levels at room temperature in dark and under light conditions. The cell parameters were then calculated by using simulated current–voltage data. It is displayed that increase in zero barrier height inhomogeneity results in Schottky barrier height enhancement and decrease in the diode factor of the cell. Fill factor and V{sub oc} values showed a decreasing trend with increasing zero barrier height inhomogeneity. Also, random distribution of zero barrier height effect on interface state density was examined. Interface state density increases with increasing zero barrier height inhomogeneity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessment of the MAMMOTH and PRONGHORN Pebble Bed Reactor Modeling Capabilities for the HTR-PM Design

This assessment explores the current analysis methodologies of various external and MOOSE-based tools available at the Idaho National Laboratory to model pebble bed reactor multiphysics phenomena. The study involves three MOOSE-based, coupled codes: 1) MAMMOTH for reactor physics, 2) Rattlesnake for neutron transport and 3) Pronghorn for thermal fluids and strongly coupled conjugate heat transfer. These advanced tools are being developed under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program (NEAMS). They currently contain a collection of advanced modeling capabilities that allow high-fidelity simulations of advanced reactor concepts including gas and fluoride-salt cooled pebble bed reactors. Software development of these tools follows NQA-1 standards ensuring software quality that many of the currently deployed legacy codes lack. In this work, the MAMMOTH Pronghorn tools are compared to the legacy codes PEBBED-THERMIX-KONVEK. The external codes in use are LAMMPS for pebble mechanics and Serpent for cross section preparation. The coupling under MOOSE enables significant flexibility for modern engineering tools since MOOSE applications can be seamlessly coupled with various levels of resolution. This report focuses on low-resolution (r-z) and midresolution (3-D) homogenized geometries. The high-resolution Pebble Tracking Transport solution is not pursued herein and is postponed to future work. The results from this assessment show that the new MOOSE-based tools compare well with the results from legacy tools (r-z) and produce reasonable accuracy limited by the methods in the legacy tools. In the 3-D studies, the PJFNK-SPH methodology available in MAMMOTH allows the reproduction of Monte Carlo results with a transport-corrected diffusion solution. This has implications for the coupled solutions since without the SPH correction the temperature coefficient of reactivity is under-predicted and leads to lower temperature feedback and a significantly higher eigenvalue showing a difference of 2000 pcm.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D

The coupled GENRAY-CQL3D code has been used to do systematic ray-tracing and Fokker–Planck analysis for EAST Lower Hybrid wave Current Drive (LHCD) experiments. Despite being in the weak absorption regime, the experimental level of LH current drive is successfully simulated, by taking into account the variations in the parallel wavenumber due to the toroidal effect. The effect of radial transport of the fast LH electrons in EAST has also been studied, which shows that a modest amount of radial transport diffusion can redistribute the fast LH current significantly. Taking advantage of the new capability in GENRAY, the actual Scrape Off Layer (SOL) model with magnetic field, density, temperature, and geometry is included in the simulation for both the lower and the higher density cases, so that the collisional losses of Lower Hybrid Wave (LHW) power in the SOL has been accounted for, which together with fast electron losses can reproduce the LHCD experimental observations in different discharges of EAST. We have also analyzed EAST discharges where there is a significant ohmic contribution to the total current, and good agreement with experiment in terms of total current has been obtained. Also, the full-wave code TORLH has been used for the simulation of the LH physics in the EAST, including full-wave effects such as diffraction and focusing which may also play an important role in bridging the spectral gap. The comparisons between the GENRAY and the TORLH codes are done for both the Maxwellian and the quasi-linear electron Landau damping cases. In conclusion, these simulations represent an important addition to the validation studies of the GENRAY-CQL3D and TORLH models being used in weak absorption scenarios of tokamaks with large aspect ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Phase locking of vortex cores in two coupled magnetic nanopillars

Phase locking dynamics of the coupled vortex cores in two identical magnetic spin valves induced by spin-polarized current are studied by means of micromagnetic simulations. Our results show that the available current range of phase locking can be expanded significantly by the use of constrained polarizer, and the vortices undergo large orbit motions outside the polarization areas. The effects of polarization areas and dipolar interaction on the phase locking dynamics are studied systematically. Phase locking parameters extracted from simulations are discussed by theoreticians. The dynamics of vortices influenced by spin valve geometry and vortex chirality are discussed at last. This work provides deeper insights into the dynamics of phase locking and the results are important for the design of spin-torque nano-oscillators.

36 MATERIALS SCIENCE↗

Seizure-induced alterations in fast-spiking basket cell GABA currents modulate frequency and coherence of gamma oscillation in network simulations

Gamma frequency oscillations have been proposed to contribute to memory formation and retrieval. Fast-spiking basket cells (FS-BCs) are known to underlie development of gamma oscillations. Fast, high amplitude GABA synapses and gap junctions have been suggested to contribute to gamma oscillations in FS-BC networks. Recently, we identified that, apart from GABAergic synapses, FS-BCs in the hippocampal dentate gyrus have GABAergic currents mediated by extrasynaptic receptors. Our experimental studies demonstrated two specific changes in FS-BC GABA currents following experimental seizures [Yu et al., J. Neurophysiol. 109, 1746 (2013)]: increase in the magnitude of extrasynaptic (tonic) GABA currents and a depolarizing shift in GABA reversal potential (E{sub GABA}). Here, we use homogeneous networks of a biophysically based model of FS-BCs to examine how the presence of extrasynaptic GABA conductance (g{sub GABA-extra}) and experimentally identified, seizure-induced changes in g{sub GABA-extra} and E{sub GABA} influence network activity. Networks of FS-BCs interconnected by fast GABAergic synapses developed synchronous firing in the dentate gamma frequency range (40–100 Hz). Systematic investigation revealed that the biologically realistic range of 30 to 40 connections between FS-BCs resulted in greater coherence in the gamma frequency range when networks were activated by Poisson-distributed dendritic synaptic inputs rather than by homogeneous somatic current injections, which were balanced for FS-BC firing frequency in unconnected networks. Distance-dependent conduction delay enhanced coherence in networks with 30–40 FS-BC interconnections while inclusion of gap junctional conductance had a modest effect on coherence. In networks activated by somatic current injections resulting in heterogeneous FS-BC firing, increasing g{sub GABA-extra} reduced the frequency and coherence of FS-BC firing when E{sub GABA} was shunting (−74 mV), but failed to alter average FS-BC frequency when E{sub GABA} was depolarizing (−54 mV). When FS-BCs were activated by biologically based dendritic synaptic inputs, enhancing g{sub GABA-extra} reduced the frequency and coherence of FS-BC firing when E{sub GABA} was shunting and increased average FS-BC firing when E{sub GABA} was depolarizing. Shifting E{sub GABA} from shunting to depolarizing potentials consistently increased network frequency to and above high gamma frequencies (>80 Hz). Since gamma oscillations may contribute to learning and memory processing [Fell et al., Nat. Neurosci. 4, 1259 (2001); Jutras et al., J. Neurosci. 29, 12521 (2009); Wang, Physiol. Rev. 90, 1195 (2010)], our demonstration that network oscillations are modulated by extrasynaptic inhibition in FS-BCs suggests that neuroactive compounds that act on extrasynaptic GABA receptors could impact memory formation by modulating hippocampal gamma oscillations. The simulation results indicate that the depolarized FS-BC GABA reversal, observed after experimental seizures, together with enhanced spillover extrasynaptic GABA currents are likely to promote generation of focal high frequency activity associated with epileptic networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Progress in Modeling the 2019 Extended Magnetically Insulated Transmission Line (MITL) and Courtyard Environment Trial at HERMES-III

This report documents the progress made in simulating the HERMES-III Magnetically Insulated Transmission Line (MITL) and courtyard with EMPIRE and ITS. This study focuses on the shots that were taken during the months of June and July of 2019 performed with the new MITL extension. There were a few shots where there was dose mapping of the courtyard, 11132, 11133, 11134, 11135, 11136, and 11146. This report focuses on these shots because there was full data return from the MITL electrical diagnostics and the radiation dose sensors in the courtyard. The comparison starts with improving the processing of the incoming voltage into the EMPIRE simulation from the experiment. The currents are then compared at several location along the MITL. The simulation results of the electrons impacting the anode are shown. The electron impact energy and angle is then handed off to ITS which calculates the dose on the faceplate and locations in the courtyard and they are compared to experimental measurements. ITS also calculates the photons and electrons that are injected into the courtyard, these quantities are then used by EMPIRE to calculated the photon and electron transport in the courtyard. The details for the algorithms used to perform the courtyard simulations are presented as well as qualitative comparisons of the electric field, magnetic field, and the conductivity in the courtyard. Because of the computational burden of these calculations the pressure was reduce in the courtyard to reduce the computational load. The computation performance is presented along with suggestion on how to improve both the computational performance as well as the algorithmic performance. Some of the algorithmic changed would reduce the accuracy of the models and detail comparison of these changes are left for a future study. As well as, list of code improvements there is also a list of suggested experimental improvements to improve the quality of the data return.

47 OTHER INSTRUMENTATION↗

Multidimensional low-Mach number time-implicit hydrodynamic simulations of convective helium shell burning in a massive star

A realistic parametrization of convection and convective boundary mixing in conventional stellar evolution codes is still the subject of ongoing research. Furthermore, to improve the current situation, multidimensional hydrodynamic simulations are used to study convection in stellar interiors. Such simulations are numerically challenging, especially for flows at low Mach numbers which are typical for convection during early evolutionary stages. We explore the benefits of using a low-Mach hydrodynamic flux solver and demonstrate its usability for simulations in the astrophysical context. Simulations of convection for a realistic stellar profile are analyzed regarding the properties of convective boundary mixing. The time-implicit Seven-League Hydro (SLH) code was used to perform multidimensional simulations of convective helium shell burning based on a 25 M ⊙ star model. The results obtained with the low-Mach AUSM + -up solver were compared to results when using its non low-Mach variant AUSM B + -up. We applied well-balancing of the gravitational source term to maintain the initial hydrostatic background stratification. The computational grids have resolutions ranging from 180 × 90 2 to 810 × 540 2 cells and the nuclear energy release was boosted by factors of 3 × 10 3 , 1 × 10 4 , and 3 × 10 4 to study the dependence of the results on these parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

In situ measurement of fixed charge evolution at silicon surfaces during atomic layer deposition

Interfacial fixed charge or interfacial dipoles are present at many semiconductor-dielectric interfaces and have important effects upon device behavior, yet the chemical origins of these electrostatic phenomena are not fully understood. We report the measurement of changes in Si channel conduction in situ during atomic layer deposition (ALD) of aluminum oxide using trimethylaluminum and water to probe changes in surface electrostatics. Current-voltage data were acquired continually before, during, and after the self-limiting chemical reactions that result in film growth. Our measurements indicated an increase in conductance on p-type samples with p{sup +} ohmic contacts and a decrease in conductance on analogous n-type samples. Further, p{sup +} contacted samples with n-type channels exhibited an increase in measured current and n{sup +} contacted p-type samples exhibited a decrease in current under applied voltage. Device physics simulations, where a fixed surface charge was parameterized on the channel surface, connect the surface charge to changes in current-voltage behavior. The simulations and analogous analytical relationships for near-surface conductance were used to explain the experimental results. Specifically, the changes in current-voltage behavior can be attributed to the formation of a fixed negative charge or the modification of a surface dipole upon chemisorption of trimethylaluminum. These measurements allow for the observation of fixed charge or dipole formation during ALD and provide further insight into the electrostatic behavior at semiconductor-dielectric interfaces during film nucleation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Direct current injection and thermocapillary flow for purification of aligned arrays of single-walled carbon nanotubes

Aligned arrays of semiconducting single-walled carbon nanotubes (s-SWNTs) represent ideal configurations for use of this class of material in high performance electronics. Development of means for removing the metallic SWNTs (m-SWNTs) in as-grown arrays represents an essential challenge. Here, we introduce a simple scheme that achieves this type of purification using direct, selective current injection through interdigitated electrodes into the m-SWNTs, to allow their complete removal using processes of thermocapillarity and dry etching. Experiments and numerical simulations establish the fundamental aspects that lead to selectivity in this process, thereby setting design rules for optimization. Single-step purification of arrays that include thousands of SWNTs demonstrates the effectiveness and simplicity of the procedures. The result is a practical route to large-area aligned arrays of purely s-SWNTs with low-cost experimental setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗