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At least 1,225 records · Page 68

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DOE OSTI2016

Gyrokinetic simulation of driftwave instability in field-reversed configuration

Following the recent remarkable progress in magnetohydrodynamic (MHD) stability control in the C-2U advanced beam driven field-reversed configuration (FRC), turbulent transport has become one of the foremost obstacles on the path towards an FRC-based fusion reactor. Significant effort has been made to expand kinetic simulation capabilities in FRC magnetic geometry. The recently upgraded Gyrokinetic Toroidal Code (GTC) now accommodates realistic magnetic geometry from the C-2U experiment at Tri Alpha Energy, Inc. and is optimized to efficiently handle the FRC's magnetic field line orientation. Initial electrostatic GTC simulations find that ion-scale instabilities are linearly stable in the FRC core for realistic pressure gradient drives. Estimated instability thresholds from linear GTC simulations are qualitatively consistent with critical gradients determined from experimental Doppler backscattering fluctuation data, which also find ion scale modes to be depressed in the FRC core. Beyond GTC, A New Code (ANC) has been developed to accurately resolve the magnetic field separatrix and address the interaction between the core and scrape-off layer regions, which ultimately determines global plasma confinement in the FRC. The current status of ANC and future development targets are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Equivalent radiation damage in zirconium irradiated in various reactors - 2016-0101

The physical properties and in-reactor performance of core components made from zirconium alloys are a function of the radiation-induced atomic displacements that occur during service. The vacancy and interstitial point defects and their clusters created by the atomic displacements modify the microstructure, and therefore physical properties such as strength and ductility, by forming dislocation loops. The rate of production of point defects also affects time-dependent properties such as creep and diffusion (mass transport). To simulate the effect of irradiation on core components, researchers have used materials test reactors for many years to irradiate and test materials. Such reactor tests can target an accumulated displacement damage dose to simulate the state of a material at a given stage in reactor life but at an accelerated rate. Each nuclear reactor has a specific neutron energy spectrum that also depends on the in-reactor location. Therefore, to use test reactor data to determine the effect of radiation damage on power reactor materials, one must convert the accumulated dose into a unit that is common in its effect on the material properties. For many property changes in nuclear reactor cores, this unit is displacements per atom. This paper compares the damage production for zirconium irradiated under differing neutron energy spectra in various power and test reactors. The damage rates as a function of different measures of neutron flux were used to relate atomic displacements in various materials test reactors to CANDU and light-water reactor conditions. (authors)

36 MATERIALS SCIENCE↗

DOE OSTI2022

Development of a high fidelity model of the CROCUS experimental reactor

Measurements of scalar flux distributions with fine spatial and energy resolutions are needed to remedy one of the validation shortcomings of the novel neutronics full core solvers, such as MPACT and nTRACER. While a very detailed resolution of the flux can be calculated with such codes, only a limited experimental data set is available to check their accuracy. Such type of measurements are on-going at the zero power reactor CROCUS, operated at the Laboratory for Reactor Physics and System Behaviours of the EPFL, thanks to the development of advanced miniature neutron detection systems. This kind of experimental data would provide the community with a suitable benchmark for the validation of high fidelity neutronics solvers. In parallel, a multi-physics solver for steady-state and transient analysis of nuclear reactors, named GeN-Foam, has been developed. Based on the finite-volume OpenFOAM library, GeN-Foam provides us with enough flexibility to analyze non-conventional reactor geometries such as that of CROCUS. While CROCUS heterogeneities cannot be modeled by MPACT and nTRACER for the moment, GeN-Foam offers a unique opportunity to build a high fidelity model which mimics these codes' method to reach sub-pin simulation resolution. This document aims at describing the work achieved to get from the existing GeN-Foam model of the CROCUS reactor based on a structured mesh and using the neutron diffusion, the first high-fidelity model using discrete ordinates method as an approximation to neutron transport and an unstructured mesh for inter lattice water gap description and sub-pin heterogeneous modeling. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRSDate not supplied

Simulations of Urban Air Mobility Operations

Urban Air Mobility (UAM) aims to offer air taxi service as an alternative to driving on the congested roads. Integration of UAM operations into the National Airspace System (NAS) has been the focus of the research conducted at NASA Ames Research Center. In this talk, I present results from simulations performed during FY2019 to investigate if NASA’s UAS Traffic Management (UTM) architecture and its implementation are extensible for UAM operations. These simulations also tested a set of core airspace management services tailored to controlled airspace access. In the latter half of this talk, I present the efforts made towards the integration of two such services – a strategic scheduling and a tactical separation service – in a simulation environment under ideal conditions. I will conclude this talk by presenting the future work planned towards enabling UAM operations

Urban Air Mobility↗

NASA NTRS2021

Simulations of Urban Air Mobility Operations

Urban Air Mobility↗

DOE OSTI2022

Tundra SGS – Critical Importance of Site-Specific Injectivity Testing for Carbon Dioxide Injection Well Simulation Calibration

Paper presented at 16th International Conference on Greenhouse Gas Control Technologies (GHGT-16), October 23–27, 2022, Lyon, France. Brine injectivity tests were conducted on both the Broom Creek (BC) and Deadwood (DW) storage formations in one of the cored stratigraphic test wells prior to finalized simulations. The injectivity tests entailed injection of brine into the formations, followed by shutting in the wells. The shut-in duration represents the fall-off period which was used to carry out pressure transient analyses of the tests. The analysis of injectivity tests indicated that core-indicated and modeled permeability distributions should be conservatively multiplied by 2.5× and 5× in the BC and DW geologic models, respectively, prior to numerical simulations of CO 2 injection using Computer Modelling Group’s (CMG’s) GEM equation-of-state reservoir simulator. The scaler permeability multipliers allowed the fluid flow simulations to fully represent well test-measured injection well rates in the respective formations.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2014

Establishing High-Quality Prostate Brachytherapy Using a Phantom Simulator Training Program

Purpose: To design and implement a unique training program that uses a phantom-based simulator to teach the process of prostate brachytherapy (PB) quality assurance and improve the quality of education. Methods and Materials: Trainees in our simulator program were practicing radiation oncologists, radiation oncology residents, and fellows of the American Brachytherapy Society. The program emphasized 6 core areas of quality assurance: patient selection, simulation, treatment planning, implant technique, treatment evaluation, and outcome assessment. Using the Iodine 125 ({sup 125}I) preoperative treatment planning technique, trainees implanted their ultrasound phantoms with dummy seeds (ie, seeds with no activity). Pre- and postimplant dosimetric parameters were compared and correlated using regression analysis. Results: Thirty-one trainees successfully completed the simulator program during the period under study. The mean phantom prostate size, number of seeds used, and total activity were generally consistent between trainees. All trainees met the V100 >95% objective both before and after implantation. Regardless of the initial volume of the prostate phantom, trainees' ability to cover the target volume with at least 100% of the dose (V100) was not compromised (R=0.99 pre- and postimplant). However, the V150 had lower concordance (R=0.37) and may better reflect heterogeneity control of the implant process. Conclusions: Analysis of implants from this phantom-based simulator shows a high degree of consistency between trainees and uniformly high-quality implants with respect to parameters used in clinical practice. This training program provides a valuable educational opportunity that improves the quality of PB training and likely accelerates the learning curve inherent in PB. Prostate phantom implantation can be a valuable first step in the acquisition of the required skills to safely perform PB.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Direct numerical simulations of turbulent reacting flows with shock waves and stiff chemistry using many-core/GPU acceleration

Compressible reacting flows may display sharp spatial variation related to shocks, contact discontinuities or reactive zones embedded within relatively smooth regions. The presence of such phenomena emphasizes the relevance of shock-capturing schemes such as the weighted essentially non-oscillatory (WENO) scheme as an essential ingredient of the numerical solver. However, these schemes are complex and have more computational cost than the simple high-order compact or non-compact schemes. In this paper, we present the implementation of a seventh-order, minimally-dissipative mapped WENO (WENO7M) scheme in a newly developed direct numerical simulation (DNS) code called KAUST Adaptive Reactive Flows Solver (KARFS). In order to make efficient use of the computer resources and reduce the solution time, without compromising the resolution requirement, the WENO routines are accelerated via graphics processing unit (GPU) computation. The performance characteristics and scalability of the code are studied using different grid sizes and block decomposition. Furthermore, the performance portability of KARFS is demonstrated on a variety of architectures including NVIDIA Tesla P100 GPUs and NVIDIA Kepler K20X GPUs. In addition, the capability and potential of the newly implemented WENO7M scheme in KARFS to perform DNS of compressible flows is also demonstrated with model problems involving shocks, isotropic turbulence, detonations and flame propagation into a stratified mixture with complex chemical kinetics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Streaming Data Reorganization at Scale with DeltaFS Indexed Massive Directories

We report complex storage stacks providing data compression, indexing, and analytics help leverage the massive amounts of data generated today to derive insights. It is challenging to perform this computation, however, while fully utilizing the underlying storage media. This is because, while storage servers with large core counts are widely available, single-core performance and memory bandwidth per core grow slower than the core count per die. Computational storage offers a promising solution to this problem by utilizing dedicated compute resources along the storage processing path. We present DeltaFS Indexed Massive Directories (IMDs), a new approach to computational storage. DeltaFS IMDs harvest available (i.e., not dedicated) compute, memory, and network resources on the compute nodes of an application to perform computation on data. We demonstrate the efficiency of DeltaFS IMDs by using them to dynamically reorganize the output of a real-world simulation application across 131,072 CPU cores. DeltaFS IMDs speed up reads by 1,740x while only slightly slowing down the writing of data during simulation I/O for in situ data processing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

ROVER

ROVER Is an application for distributed-memory volume rendering and simulated radiography focused on many-core architectures (e.g., GPU, CPU, and MIC). Volume rendering, also known as volume visualization, is a commonly used scientific visualization algorithm that enables users to visualize an entire scalar field at once by mapping scalar values to colors and transparency. Simulated radiography Is a generalization of the volume rendering algorithm from four color channels (I.e., red, green, blue, and transparency) to an arbitrary number of channels representing material opacities in discrete energy groups, measured In electron volts.

Larsen, Matthew↗

DOE OSTI2023

Multiphysics Pebble-Bed Reactor Control Rod Withdrawal Study

This work studied the responses of both a generic gas- and a fluoride-cooled PBR concept---the gPBR-200 and gFHR, respectively---during reactivity insertion accidents. Both models rely on 2-D axisymmetric simulations to solve the neutron flux distribution, nuclide concentrations, and temperature across the core---in addition to numerous representative pebble and TRISO particle simulations for determining fuel and moderator temperatures. This not only allows for computing maximum temperatures in the core---thus enabling estimation of how near the fuel is to peak operational and safety limits---as prescribed by specified acceptable fuel design limits, which are determined in such a way that fuel is not damaged during operational or anticipated abnormal occurrences---but also predicting how much of the core exceeds a given temperature limit, as well as determining the local energy deposition rate. These models consider both control rod withdrawal and ejection events. The former introduces a great deal more reactivity, as all the control rods are withdrawn (as opposed to a single one in the latter case), though at a much slower pace. In addition, for the gPBR-200, two limiting cases were considered: one with the core starting under hot full-power conditions and one with it starting under cold zero-power conditions. While the amount of reactivity added in the latter case is much higher (due to the far lower temperatures and the lack of neutron poisons such as Xe-135), the margin to temperature limits is also much more significant. Overall, for the design considered, none of the accidents resulted in the maximum fuel temperature reaching values close to the TRISO limit. However, the methodology presented herein could be very relevant if some designs consider reduced margins (e.g., higher temperatures) to achieve enhanced economics. Further model improvement is needed to better capture control rod worth, both in terms of cusping effects (as the rods are slowly withdrawn) and differential worth, especially as the tips of the rods near the upper cavity.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2014

Study of the L-mode tokamak plasma “shortfall” with local and global nonlinear gyrokinetic δf particle-in-cell simulation

The δ f particle-in-cell code GEM is used to study the transport “shortfall” problem of gyrokinetic simulations. In local simulations, the GEM results confirm the previously reported simulation results of DIII-D [Holland et al., Phys. Plasmas 16, 052301 (2009)] and Alcator C-Mod [Howard et al., Nucl. Fusion 53, 123011 (2013)] tokamaks with the continuum code GYRO. Namely, for DIII-D the simulations closely predict the ion heat flux at the core, while substantially underpredict transport towards the edge; while for Alcator C-Mod, the simulations show agreement with the experimental values of ion heat flux, at least within the range of experimental error. Global simulations are carried out for DIII-D L-mode plasmas to study the effect of edge turbulence on the outer core ion heat transport. The edge turbulence enhances the outer core ion heat transport through turbulence spreading. However, this edge turbulence spreading effect is not enough to explain the transport underprediction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Ab initio investigation of Br-3d core-excited states in HBr and HBr + toward XUV probing of photochemical dynamics

Ultrafast X-ray/XUV transient absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the transient absorption spectra requires knowledge of core-excited potentials, which necessitates assistance from high-level electronic-structure computations. In this study, we investigate Br-3d core-excited electronic structures of hydrogen bromide (HBr) using spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT). Potential energy curves and transition dipole moments are calculated from the Franck-Condon region to the asymptotic limit and used to construct core-to-valence absorption strengths for five electronic states of HBr ( 1 Σ 0 +, 3 Π 1 , 1 Π 1 , 3 Π 0 +, 3 Σ 1 ) and two electronic states of HBr+ ( 2 Π 3/2 , 2 Σ 1/2 ). The results illustrate the capabilities of Br-3d edge probing to capture transitions of the electronic-state symmetry as well as nonadiabatic dissociation processes that evolve across avoided crossings. Furthermore, core-to-valence absorption spectra are simulated from the neutral 1 Σ 0 + state and the ionic 2 Π 1/2,3/2 states by numerically solving the time-dependent Schrödinger equation and exhibit excellent agreement with the experimental spectrum. The comprehensive and quantitative picture of the core-excited states obtained in this work allows for transparent analysis of the core-to-valence absorption signals, filling gaps in the theoretical understanding of the Br-3d transient absorption spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Constraining Genome-Scale Models to Represent the Bow Tie Structure of Metabolism for 13 C Metabolic Flux Analysis

Determination of internal metabolic fluxes is crucial for fundamental and applied biology because they map how carbon and electrons flow through metabolism to enable cell function. 13 C Metabolic Flux Analysis ( 13 C MFA) and Two-Scale 13 C Metabolic Flux Analysis (2S- 13 C MFA) are two techniques used to determine such fluxes. Both operate on the simplifying approximation that metabolic flux from peripheral metabolism into central “core” carbon metabolism is minimal, and can be omitted when modeling isotopic labeling in core metabolism. The validity of this “two-scale” or “bow tie” approximation is supported both by the ability to accurately model experimental isotopic labeling data, and by experimentally verified metabolic engineering predictions using these methods. However, the boundaries of core metabolism that satisfy this approximation can vary across species, and across cell culture conditions. Here, we present a set of algorithms that (1) systematically calculate flux bounds for any specified “core” of a genome-scale model so as to satisfy the bow tie approximation and (2) automatically identify an updated set of core reactions that can satisfy this approximation more efficiently. First, we leverage linear programming to simultaneously identify the lowest fluxes from peripheral metabolism into core metabolism compatible with the observed growth rate and extracellular metabolite exchange fluxes. Second, we use Simulated Annealing to identify an updated set of core reactions that allow for a minimum of fluxes into core metabolism to satisfy these experimental constraints. Together, these methods accelerate and automate the identification of a biologically reasonable set of core reactions for use with 13 C MFA or 2S- 13 C MFA, as well as provide for a substantially lower set of flux bounds for fluxes into the core as compared with previous methods. We provide an open source Python implementation of these algorithms at https://github.com/JBEI/limitfluxtocore.

13C metabolic flux analysis↗

DOE OSTI2018

The Variable Saturation Hydraulic Conductivity Method for Improving Soil Water Content Simulation in EPIC and APEX Models

Core Ideas We propose VSHC for calculating soil water percolation in continuous models. VSHC relates permeability to daily hydraulic properties to estimate hydraulic conductivity. VSHC performed well at field scale and improved estimates of peak streamflows. Soil water percolation is a key process in the life cycle of water in fields, watersheds, and river basins. The Environmental Policy Integrated Climate (EPIC) and the Agricultural Policy/Environmental eXtender (APEX) are continuous models developed for evaluating the environmental effects of agricultural management. Traditionally, these models have simulated soil water percolation processes using a tipping‐bucket approach, with the rate of flow limited by the saturated hydraulic conductivity. This simple approach often leads to inaccuracy in simulating elevated soil water conditions where soil water content (SWC) levels may remain above field capacity under prolonged wet weather periods or limited drainage. To overcome this deficiency, a new submodel, the variable saturation hydraulic conductivity (VSHC) method, was developed for simulating soil water percolation processes using a nonlinear equation to estimate the effective hydraulic conductivity as a function of the SWC and soil properties. The VSHC method was evaluated at three sites in the United States and two sites in Europe. In addition, a numerical solution of the Richards equation was used as a benchmark for SWC comparison. Results show that the VSHC method substantially improves the accuracy of the SWC simulation in long‐term simulations, particularly during wet periods. At the watershed scale, results on the Riesel Y2 watershed indicate that the VSHC method enhances model performance in the high‐flow regime of channel peak flows because of the improved estimation of SWC, which implies that the improved SWC simulation at the field scale is beneficial to hydrologic modeling at the watershed scale.

Doro, Luca↗

NASA NTRS2002

Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model

Off-line models of the evolution of stratospheric constituents use meteorological information from a general circulation model (GCM) or from a data assimilation system (DAS). Here we focus on transport in the tropics and between the tropics and middle latitudes. Constituent fields from two simulations are compared with each other and with observations. One simulation uses winds from a GCM and the second uses winds from a DAS that has the same GCM at its core. Comparisons of results from the two simulations with observations from satellite, aircraft, and sondes are used to judge the realism of the tropical transport. Faithful comparisons between simulated fields and observations for O3, CH4, and the age-of-air are found for the simulation using the GCM fields. The same comparisons for the simulation using DAS fields show rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport found in the DAS fields may be due to the failure of the GCM used in the assimilation system to represent the quasi-biennial oscillation. The assimilation system accounts for differences between the observations and the GCM by requiring implicit forcing to produce consistency between the GCM and observations. These comparisons suggest that the physical consistency of the GCM fields is more important to transport characteristics in the lower tropical stratosphere than the elimination bias with respect to meteorological observations that is accomplished by the DAS. The comparisons presented here show that GCM fields are more appropriate for long-term calculations to assess the impact of changes in stratospheric composition because the balance between photochemical and transport terms is likely to be represented correctly.

Douglass, Anne R.↗

DOE OSTI2020

Numerical simulation of dispersion and nonlinear characteristics of microstructured silica fibres with a thin suspended core in a wide range of their parameters

Dispersion and nonlinear characteristics of microstructured silica fibres with a thin suspended core surrounded by three, four or six air holes have been studied theoretically in the wavelength range 1 – 2 μm. It has been shown that, owing to strong fundamental mode confinement near the core, the Kerr nonlinearity coefficient can exceed the nonlinearity coefficient of standard telecom fibre SMF28e by two orders of magnitude. The large waveguide contribution allows for effective group velocity dispersion management. Estimates are presented that demonstrate the feasibility of using suspended core fibre exhibiting Kerr nonlinearity for generating non-classical light: a state with squeezed quantum fluctuations in one of the quadrature components of a cw laser signal at a wavelength near 1.55 μm. (paper)

36 MATERIALS SCIENCE↗