PARTICLE SIZE ANALYSIS OF CERIUM DIOXIDE SURROGATE MATERIALS AS A SIMULANT FOR PLUTONIUM-238 DIOXIDE FUELS PROCESSING
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Carver, Faith Anne↗
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Integrating near-field THMC processes into field-scale THC simulations for nuclear waste repository performance assessment.
Abstract not provided.
Nole, Michael↗
Multigroup cross section library and processing for the CASL VERA neutronic simulators
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Kim, Kang Seog↗
Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation
In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as the final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The development of laser-plasma interaction program LAP3D on thousands of processors
Modeling laser-plasma interaction (LPI) processes in real-size experiments scale is recognized as a challenging task. For explorering the influence of various instabilities in LPI processes, a three-dimensional laser and plasma code (LAP3D) has been developed, which includes filamentation, stimulated Brillouin backscattering (SBS), stimulated Raman backscattering (SRS), non-local heat transport and plasmas flow computation modules. In this program, a second-order upwind scheme is applied to solve the plasma equations which are represented by an Euler fluid model. Operator splitting method is used for solving the equations of the light wave propagation, where the Fast Fourier translation (FFT) is applied to compute the diffraction operator and the coordinate translations is used to solve the acoustic wave equation. The coupled terms of the different physics processes are computed by the second-order interpolations algorithm. In order to simulate the LPI processes in massively parallel computers well, several parallel techniques are used, such as the coupled parallel algorithm of FFT and fluid numerical computation, the load balance algorithm, and the data transfer algorithm. Now the phenomena of filamentation, SBS and SRS have been studied in low-density plasma successfully with LAP3D. Scalability of the program is demonstrated with a parallel efficiency above 50% on about ten thousand of processors.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Numerical Simulation of Gas and Liquid Two-Phase Flow in the RH Process
A mathematical model has been established to simulate the gas–liquid two-phase flow in the RH process. The effects of interphase forces and the bubble-induced turbulence on the fluid flow and motion of gas bubbles were investigated. The interphase forces include the drag force, the virtual mass force, the lift force, and the pressure gradient force, respectively. The prediction results of the liquid velocity and the recirculation rate were compared with the experimental data measured with a Particle Image Velocimetry technique. The results indicated that the drag force and the virtual mass force dominated the gas plume shape in the up-leg snorkel, and significantly influenced the liquid velocity and the distribution of the gas phase. The lift force mainly affected the spreading of gas bubbles in the radial direction of the snorkel. However, the pressure gradient force could be neglected because it had no effect on the liquid velocity and the gas volume fraction. The increase of the bubble-induced turbulence decreased the liquid velocity, and by adjusting the lift force, it widened the shape of the individual gas plumes. To accurately simulate the gas–liquid flow behavior in the RH degasser, these appropriate parameters, such as the drag coefficient, the virtual mass coefficient, the lift coefficient, and the bubble-induced turbulence coefficient, were determined by comparing the predicted results and the measured data.
42 ENGINEERING↗
Mathematical Simulation of the Migration of Radionuclides in a Soil Medium Under Nonisothermal Conditions with Account for Catalytic Microparticles and Nonlinear Processes
The problem of mathematical simulation of the vertical migration of radionuclides in a catalytic porous medium under nonisothermal conditions is considered. A numerical solution of the corresponding one-dimensional nonlinear boundary-value problem is obtained by the finite difference method. Numerical experiments are carried out and their analysis is made.
54 ENVIRONMENTAL SCIENCES↗
Novel data interpretation method for DIII-D divertor retarding field energy analyzer with 3-D particle-in-cell simulations
A novel data interpretation process that utilizes comprehensive particle-in-cell (PIC) simulations is developed for the new retarding field energy analyzer (RFEA) currently being constructed at DIII-D for the lower divertor using the Divertor Material Evaluation System. Furthermore, this probe is expected to survive a heat load of up to 100 MW/m 2 for up to 5 s and reliably measure the main ion temperature (T i ) on the divertor target ranging from 10 to 200 eV. These extreme conditions posed significant engineering limitations on the probe geometry, thus extensive validation work has been performed. The conventional fitting method for the RFEA I–V characteristics is based on a simplified 1-D model without considering the ion space charge inside the probe cavity and may not be sufficient for probes designed for the DIII-D divertor environment. In this article, a more realistic description of the particle propagation process within the RFEA cavity is achieved by including both 3-D geometric effects and ion space charge in the PIC simulations, and the capability to reconstruct the ion energy distribution functions is demonstrated with reasonable consistency.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Cloud-Resolving Model Intercomparison of an MC3E Squall Line Case: Part II. Stratiform Precipitation Properties
Not Available
54 ENVIRONMENTAL SCIENCES↗
A Scale-Dynamic Network Abstraction Approach for Traffic Analysis
The necessary trade-off between accuracy and efficiency of various traffic simulation tools depends on the resolution of the roadway network. While a detailed high-resolution road network could better represent connectivity of real-world road network and ensure an accurate simulation result, a low-resolution network omitting trivial details could reduce computational burden and improve the computational efficiency of traffic simulation. This study focuses on dynamically adjusting the roadway network resolution during the process of simulation-based dynamic traffic assignment (SBDTA) with the objective to expedite both the simulation and the assignment within SBDTA. We propose to divide the whole time horizon into several periods dynamically and to Abstract the network for each period separately. The result showed that half of the CPU time for both the simulation and the assignment is saved, while the network performance remains consistent or near consistent compared with the scenario using the most detailed network.
33 ADVANCED PROPULSION SYSTEMS↗
Scalable quantum simulations of scattering in scalar field theory on 120 qubits
Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory has been shown to be bounded-error quantum polynomial time (BQP) complete, making it a representative problem for which quantum computation is efficient. As a step toward large-scale quantum simulations of collision processes, scattering of wave packets in one-dimensional scalar field theory is simulated using 120 qubits of IBM’s Heron superconducting quantum computer ibm_fez. Variational circuits compressing vacuum preparation, wave packet initialization, and time evolution are determined using classical resources. By leveraging physical properties of states in the theory, such as symmetries and locality, the variational quantum algorithm constructs scalable circuits that can be used to simulate arbitrarily large system sizes. A new strategy is introduced to mitigate errors in quantum simulations, which enables the extraction of meaningful results from circuits with up to 4924 two-qubit gates and two-qubit gate depths of 103. The effect of interactions is clearly seen, and is found to be in agreement with classical matrix product state simulations. Finally, the developments that will be necessary to simulate high-energy inelastic collisions on a quantum computer are discussed.
quantum circuits↗
Harnessing Data Movement in Virtual Clusters for In-Situ Execution
As a result of increasing data volume and velocity, Big Data science at exascale has shifted towards the in-situ paradigm, where large scale simulations run concurrently alongside data analytics. With in-situ, data generated from simulations can be processed while still in memory, thereby avoiding the slow storage bottleneck. However, running simulations and analytics together on shared resources will likely result in substantial contention if left unmanaged, as demonstrated in this work, leading to much reduced efficiency of simulations and analytics. Recently, virtualization technologies such as Linux containers have been widely applied to data centers and physical clusters to provide highly efficient and elastic resource provisioning for consolidated workloads including scientific simulations and data analytics. In this paper, we investigate to facilitate network traffic manipulation and reduce mutual interference on the network for in-situ applications in virtual clusters. In order to dynamically allocate the network bandwidth when it is needed, we adopt SARIMA-based techniques to analyze and predict MPI traffic issued from simulations. Although this can be an effective technique, the naïve usage of network virtualization can lead to performance degradation for bursty asynchronous transmissions within an MPI job. Here, we analyze and resolve this performance degradation in virtual clusters.
97 MATHEMATICS AND COMPUTING↗
A Numerical Study of Hypoxia in Chesapeake Bay Using an Unstructured Grid Model: Validation and Sensitivity to Bathymetry Representation
A three-dimensional unstructured-grid hydrodynamic and water quality model (Semi-implicit Cross-scale Hydroscience Intergrated System Model-Integrated Compartment Model) is applied successfully for Chesapeake Bay. The model is validated with observations of salinity, chlorophyll-a, dissolved oxygen, nutrients, and phytoplankton productions from the year 1991 to 1995 for the mainstem and some major tributaries, based on multiple model skill scores. Model experiments are conducted to test the importance of having (1) an accurate representation of bathymetry to correctly predict hypoxia and other processes and (2) a high-resolution model grid for tributaries to correctly simulate water quality variables. Further, comparison with the model experiment results with bathymetry smoothing indicates that bathymetry smoothing, as commonly used for many systems, changes the stratification and lateral circulation pattern, resulting in more salt intrusion into shallow water regions, and an increase in the freshwater age. Consequently, a model with bathymetry smoothing can lead to an unrealistic prediction of the distribution of hypoxia and phytoplankton production. Local grid refinement shows significant improvement of model simulations on local stratification and water quality variables. Overall, the use of high-resolution unstructured grid model leads to a faithful representation of the complex geometry, and thus a seamless cross-scale capability for simulating water quality processes in the Bay including tributaries and tidal creeks.
54 ENVIRONMENTAL SCIENCES↗
Optical modeling of a radioisotope atmospheric chamber
Abstract Volatile radioisotopes represent a substantial health risk when released into the environment. To better understand the environmental fate of radioisotopes, the authors constructed a cylindrical steel-walled chamber to simulate the atmospheric processing of volatile radioactive gases. Optical modeling was performed for the properties of simulated sunlight in the chamber to better characterize atmospheric reaction studies. Optical simulations were performed using two wall materials (steel and thin-film silica) and validated against experimental measurements. This optical analysis methodology can be used to improve the fidelity of atmospheric models by accounting for optical inhomogeneities enabling a firmer grasp of radioisotopes’ environmental fate. Graphical abstract
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
SCIDAC Center for simulation of wave particle interactions CompX participation
Harnessing the energy that is released in fusion reactions would provide a safe and abundant source of power to meet the growing energy needs of the world population. The next step toward the development of fusion as a practical energy source is the construction of ITER, a device capable of producing and controlling the high performance plasma required for self-sustaining fusion reactions, or “burning” plasma. The input power required to drive the ITER plasma into the burning regime will be supplied primarily with a combination of external power from radio frequency waves in the ion cyclotron range of frequencies and energetic ions from neutral beam injection sources, in addition to internally generated Ohmic heating from the induced plasma current that also serves to create the magnetic equilibrium for the discharge. The ITER project is a large multi-billion dollar international project in which the US participates. The success of the ITER project depends critically on the ability to create and maintain burning plasma conditions, it is absolutely necessary to have physics-based models that can accurately simulate the RF processes that affect the dynamical evolution of the ITER discharge. The Center for Simulation of WavePlasma Interactions (CSWPI), also known as RF-SciDAC, is a multi-institutional collaboration that has conducted ongoing research aimed at developing: (1) Coupled core-to-edge simulations that will lead to an increased understanding of parasitic losses of the applied RF power in the boundary plasma between the RF antenna and the core plasma; (2) Development of models for core interactions of RF waves with energetic electrons and ions (including fusion alpha particles and fast neutral beam ions) that include a more accurate representation of the particle dynamics in the combined equilibrium and wave fields; and (3) Development of improved algorithms that will take advantage of massively parallel computing platforms at the petascale level and beyond to achieve the needed physics, resolution, and/or statistics to address these issues. CompX provides computer codes and analysis for the calculation of the electron and ion distributions in velocity-space and plasma radius which are necessary for reliable calculations of power deposition and toroidal current drive due to combined radiofrequency and neutral beam at high injected powers. It has also contributed to ray tracing modeling of injected radiofrequency powers, and to coupling between full-wave radiofrequency wave models and the distribution function calculations. In the course of this research, the Fokker-Planck distribution function calculation was made substantially more realistic by inclusion of finite-width drift-orbit effects (FOW). FOW effects were also implemented in a calculation of the phase-space diffusion resulting from radiofrequency full-wave models. Average level of funding for CompX was approximately three man-months per year.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Final Technical Report for Grant No. DE-FC02-01ER54648, SciDAC Center for Simulation of Wave-Plasma Interactions
Harnessing the energy that is released in fusion reactions would provide a safe and abundant source of power to meet the growing energy needs of the world population. The next step toward the development of fusion as a practical energy source is the construction of ITER, a device capable of producing and controlling the high performance plasma required for self-sustaining fusion reactions, or “burning” plasma. The input power required to drive the ITER plasma into the burning regime will be supplied primarily with a combination of external power from radio frequency waves in the ion cyclotron range of frequencies and energetic ions from neutral beam injection sources, in addition to internally-generated Ohmic heating from the induced plasma current that also serves to create the magnetic equilibrium for the discharge. Since the success of the ITER project depends critically on the ability to create and maintain burning plasma conditions, it is absolutely necessary to have physics-based models that can accurately simulate the RF processes that affect the dynamical evolution of the ITER discharge. The Center for Simulation of Wave-Plasma Interactions (CSWPI) is a multi-institutional collaboration that has conducted ongoing research aimed at developing: (1) Coupled core-to-edge simulations that will lead to an increased understanding of parasitic losses of the applied RF power in the boundary plasma between the RF antenna and the core plasma; (2) Development of models for core interactions of RF waves with energetic electrons and ions (including fusion alpha particles and fast neutral beam ions) that include a more accurate representation of the particle dynamics in the combined equilibrium and wave fields; and (3) Development of improved algorithms that will take advantage of massively parallel computing platforms at the petascale level and beyond to achieve the needed physics, resolution, and/or statistics to address these issues. This research reported in this final technical report is focused on further verification and validation of simulation models for interactions of RF waves with energetic particles in the core with a long term goal of assessing their readiness for inclusion in integrated modeling frameworks and utilizing the world’s largest supercomputers to quantitatively predict the detailed electric field structure in the vicinity of the launching structures.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Simulation of energy-dependent electron diffusion processes in the Earth's outer radiation belt
The radial and local diffusion processes induced by various plasma waves govern the highly energetic electron dynamics in the Earth's radiation belts, causing distinct characteristics in electron distributions at various energies. In this study, we present our simulation results of the energetic electron evolution during a geomagnetic storm using the University of California, Los Angeles 3-D diffusion code. Following the plasma sheet electron injections, the electrons at different energy bands detected by the Magnetic Electron Ion Spectrometer (MagEIS) and Relativistic Electron Proton Telescope (REPT) instruments on board the Van Allen Probes exhibit a rapid enhancement followed by a slow diffusive movement in differential energy fluxes, and the radial extent to which electrons can penetrate into depends on energy with closer penetration toward the Earth at lower energies than higher energies. We incorporate radial diffusion, local acceleration, and loss processes due to whistler mode wave observations to perform a 3-D diffusion simulation. Here, our simulation results demonstrate that chorus waves cause electron flux increase by more than 1 order of magnitude during the first 18 h, and the subsequent radial extents of the energetic electrons during the storm recovery phase are determined by the coupled radial diffusion and the pitch angle scattering by EMIC waves and plasmaspheric hiss. The radial diffusion caused by ULF waves and local plasma wave scattering are energy dependent, which lead to the observed electron flux variations with energy dependences. Lastly, this study suggests that plasma wave distributions in the inner magnetosphere are crucial for the energy-dependent intrusions of several hundred keV to several MeV electrons.
58 GEOSCIENCES↗
Cloud-resolving model intercomparison of an MC3E squall line case: Part I-Convective updrafts: CRM Intercomparison of a Squall Line
A constrained model intercomparison study of a mid-latitude mesoscale squall line is performed using the Weather Research & Forecasting (WRF) model at 1-km horizontal grid spacing with eight cloud microphysics schemes, to understand specific processes that lead to the large spread of simulated cloud and precipitation at cloud-resolving scales, with a focus of this paper on convective cores. Various observational data are employed to evaluate the baseline simulations. All simulations tend to produce a wider convective area than observed, but a much narrower stratiform area, with most bulk schemes overpredicting radar reflectivity. The magnitudes of the virtual potential temperature drop, pressure rise, and the peak wind speed associated with the passage of the gust front are significantly smaller compared with the observations, suggesting simulated cool pools are weaker. Simulations also overestimate the vertical velocity and Ze in convective cores as compared with observational retrievals. The modeled updraft velocity and precipitation have a significant spread across the eight schemes even in this strongly dynamically-driven system. The spread of updraft velocity is attributed to the combined effects of the low-level perturbation pressure gradient determined by cold pool intensity and buoyancy that is not necessarily well correlated to differences in latent heating among the simulations. Variability of updraft velocity between schemes is also related to differences in ice-related parameterizations, whereas precipitation variability increases in no-ice simulations because of scheme differences in collision-coalescence parameterizations.
Fan, Jiwen↗