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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A fast low-to-high confinement mode bifurcation dynamics in the boundary-plasma gyrokinetic code XGC1

Here, a fast edge turbulence suppression event has been simulated in the electrostatic version of the gyrokinetic particle-in-cell code XGC1 in a realistic diverted tokamak edge geometry under neutral particle recycling. The results show that the sequence of turbulent Reynolds stress followed by neoclassical ion orbit-loss driven together conspire to form the sustaining radial electric field shear and to quench turbulent transport just inside the last closed magnetic flux surface. As a result, the main suppression action is located in a thin radial layer around ψ N ≃0.96–0.98, where ψ N is the normalized poloidal flux, with the time scale ~0.1 ms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Radial transport modeling of high density deuterium plasmas in proto-MPEX with the B2.5-Eirene code

High density (≥6 × 10 19 m –3 ), low temperature (2–6 eV) helicon discharges in the Prototype Material Plasma Exposure eXperiment (Proto-MPEX) are analyzed with the coupled multifluid plasma, kinetic neutrals code B2.5-Eirene. The interpretative analyses are constrained by data from multiple diagnostics, including Langmuir probes, Mach probes, filterscopes, infrared TV system, Thomson scattering, and baratrons. The objectives of the transport simulations include: investigation of the effects of heating, fueling, and plasma production; pumping, and assumed radial transport models on the calculated density and temperature distributions; plasma flow profiles and power balance. The primary objective in this report is to investigate the effects of the radial transport model in full plasma (the entire length of the plasma column in Proto-MPEX) data-constrained simulations. Results from three assumed forms of the radial transport coefficients are presented, including spatially constant, radially decreasing, and Bohm (D,χ ~T e /|B|). The results from each of the three transport coefficient sets agree qualitatively with the core (near axis) data. With the implicit T e dependence, the Bohm coefficients tend to decrease as functions of radius, although not as strongly as the centrally peaked set. The axial variation in the Bohm coefficients is largely due to the axial structure of the magnetic field. Furthermore, the agreement of the simulations and the diagnostic data with the Bohm set indicates that transport in the plasma column of Proto-MPEX is dominated by Bohm diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Examination of synthetic gas puff imaging diagnostic data from a gyrokinetic turbulence code

A synthetic gas puff imaging (GPI) diagnostic has been developed for the purpose of validating the three-dimensional gyrokinetic turbulence code XGC. The synthetic diagnostic is described and applied to XGC simulations of two Alcator C-Mod discharges. The turbulence characteristics deduced from the resulting simulated GPI frames, using analysis techniques similar to those applied to experimental data, are compared with locally derived characteristics extracted directly from the XGC output. The comparison of the two is shown to be potentially impacted by misalignment between the GPI view and the magnetic field, the dependence of the light emission on the electron density and temperature, and spatial and temporal variations in the neutral gas cloud induced by the turbulent plasma fluctuations. We conclude that quantitative and, in some cases even qualitative, validation of turbulence simulations need to account for these effects. While we cannot directly compare our results with experimental data due to the absence of high quality GPI data from the shots and times simulated by XGC, we do relate the overall characteristics obtained from the synthetic GPI analysis to published Alcator C-Mod GPI data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spatial core-edge coupling of the particle-in-cell gyrokinetic codes GEM and XGC

Two existing particle-in-cell gyrokinetic codes, GEM for the core region and XGC for the edge region, have been successfully coupled with a spatial coupling scheme at the interface in a toroidal geometry. Additionally, a mapping technique is developed for transferring data between GEM's structured and XGC's unstructured meshes. Two examples of coupled simulations are presented to demonstrate the coupling scheme. The optimization of GEM for graphics processing unit is also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Property of neoclassical GAMs induced by pellet generated plasma perturbations in the gyrokinetic code XGC

A pellet source model has been implemented into the gyrokinetic code XGC and applied to neoclassical geodesic acoustic mode (GAM) study as the first step to investigate potentially rapid kinetic spread of pellet-born particles following their injection into plasma. Here in this study, GAM oscillations of the radial electric field, as well as of their effect on the radial particle and energy fluxes, are studied and the observed frequencies agree with theoretical expectations. It is verified that (i) GAM oscillations are driven both within the pellet-fuelled region and for locations at a larger radius than this region and not for locations radially inside the pellet-fuelled region, and that, (ii) even though the poloidal spread along the magnetic field lines is fast, the time-averaged radial plasma transport under GAM oscillations is kept to roughly the same level as the neoclassical transport in the absence of plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Single-shot x-ray phase-contrast and dark-field imaging based on coded binary phase mask

We introduce a coded-mask-based multi-contrast imaging method for high-resolution phase-contrast and dark-field imaging. The method uses a binary phase mask designed to provide an ultra-high-contrast pattern and reference-free single-shot measurement and an algorithm based on maximum-likelihood optimization and automatic differentiation to perform simultaneous reconstruction of absorption, phase, and dark-field object images. Further, we demonstrate that the method has great potential for real-time quantitative phase imaging and wavefront sensing when combined with deep learning.

Qiao, Zhi (ORCID:0000000286285320)↗
DOE OSTI2022

ATEQ: Adaptive toroidal equilibrium code

A radially adaptive numerical scheme is developed to solve the Grad–Shafranov equation for axisymmetric magnetohydrodynamic equilibrium. Here, a decomposition with independent solutions is employed in the radial direction, and Fourier decomposition is used in the poloidal direction. The independent solutions are then obtained using an adaptive shooting scheme together with the multi-region matching technique in the radial direction. Accordingly, the adaptive toroidal equilibrium (ATEQ) code is constructed for axisymmetric equilibrium studies. The adaptive numerical scheme in the radial direction improves considerably the accuracy of the equilibrium solution. The decomposition with independent solutions effectively reduces the matrix size in solving the magnetohydrodynamic equilibrium problem. The reduction of the matrix size is about an order of magnitude as compared with the conventional radially grid-based numerical schemes. Also, in this ATEQ numerical scheme, no matter how accuracy in the radial direction is imposed, the size of matrices basically does not change. The small matrix size scheme gives ATEQ more flexibility to address the requirement of the number of Fourier components in the poloidal direction in tough equilibrium problems. These two unique features, the adaptive shooting and small matrix size, make ATEQ useful to improve tokamak equilibrium solutions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Implementing Faraday effect measurement constraints into the Grad–Shafranov equilibrium fitting code EFIT

A new tool for the exploration and diagnosis of the internal magnetic field of plasmas in the DIII-D tokamak in the form of a constraint on the EFIT (Equilibrium Fitting) Grad–Shafranov code based on the Faraday-effect Radial Interferometer-Polarimeter (RIP) diagnostic is presented, including description, verification, and sample application. The physics underlying the diagnostic and its implementation into EFIT are discussed, and the results showing the verification of the model are given, and the model’s limitations are discussed. The influence of the diagnostic’s input on the resulting equilibrium parameters is characterized. Furthermore, the effect of electron density profile refinement is evaluated and found to be negligible. A sample application of the diagnostic is shown, indicating that the RIP constraint has similar effects on the equilibrium as motional Stark effect constraints do.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Nonlinear models for coupling the effects of stimulated Raman scattering to inertial confinement fusion codes

Laser plasma instabilities (LPI) reduce driver-target coupling, alter implosion symmetry, and therefore can fundamentally limit fusion performance in inertial confinement fusion (ICF). Developing a predictive modeling capability for LPI effects can critically advance the success of the field. We perform vector particle-in-cell simulations of multi-speckled laser beams undergoing stimulated Raman scattering (SRS) at various densities and intensities relevant to mainly indirectly driven and a subset of parameter space for directly driven ICF systems, focusing on the regimes with intensities above the onset of electron trapping. Based on the wavenumber of the SRS daughter electron plasma wave, we identify several regions with underpinning SRS saturation physics: the electron-trapping dominated region with intermediate kλD values, the strong Landau damping region at larger kλD values, and the region where the Langmuir decay instability arises at lower kλD values. We develop a nonlinear SRS reflectivity model that features the base trapping-dominated scaling of (kλD)−4 and its modifications. Electron trapping deforms the initialized electron distribution functions, and we have developed a new δf-Gaussian-mixture algorithm for an accurate characterization of the trapped hot electron population. With this SRS hot electron description, we construct a nonlinear energy deposition model and a hot electron source model—based on a modified Manley–Rowe relation—suitable for including SRS effects as a sub-grid module in a high-fidelity ICF design code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn–Sham density functional theory. In particular, we develop a batch variant of the recently formulated Kronecker product-based linear solver for the simultaneous solution of multiple linear systems. We then develop a modular, math kernel based implementation for hybrid functionals on NVIDIA architectures, where computationally intensive operations are offloaded to the GPUs, while the remaining workload is handled by the central processing units (CPUs). Considering bulk and slab examples, we demonstrate that GPUs enable up to 8× speedup in node-hours and 80× in core-hours compared to CPU-only execution, reducing the time to solution on V100 GPUs to around 300 s for a metallic system with over 6000 electrons, and significantly reducing the computational resources required for a given wall time.

Kohn-Sham density functional theory↗
DOE OSTI2015

Exploring the potential impact of an expanded genetic code on protein function

Significance We describe a general strategy that begins to allow us to address the question of whether an expanded genetic code provides an evolutionary advantage to an organism. A large library of β-lactamase variants with distinct noncanonical amino acids substituted randomly at single sites throughout the protein was generated and then subjected to an antibiotic growth-based screen to identify mutants with enhanced catalytic activity. We show that a unique noncanonical mutation in the enzyme β-lactamase significantly increases catalytic activity by unexpected mechanisms. These effects cannot be recapitulated by other canonical amino acids at this site, suggesting that an expanded set of building blocks beyond the canonical 20 may offer unique solutions to organisms in the evolution of new functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Implementation of a Spacer Grid Rod Thermal-Hydraulic Reconstruction (ROTHCON) Capability into the Thermal-Hydraulic Subchannel Code CTF

The Consortium for Advanced Simulation of Light Water Reactors is developing a core simulator capability known as the Virtual Environment for Reactor Applications (VERA) to address nuclear industry challenge problems such as crud-induced power shift (CIPS). The CTF thermal-hydraulic (T/H) subchannel code provides thermal feedback in the coupled neutronics, T/H, crud chemistry simulation that VERA performs. It has been discovered that the coarse meshing approach used by CTF (in which fuel rods are discretized into four azimuthal segments) can be a source of error in predicting crud growth and boron distribution in VERA CIPS calculations. Spacer grid effects lead to complex rod-to-fluid heat transfer behavior that, when not resolved, can lead to error in the prediction of crud growth and boron deposition. A higher-fidelity computational fluid dynamics approach can be used instead of CTF, but this leads to excessive simulation times. This paper presents an approach for using high-fidelity computational fluid dynamics data to create shape functions that are used in CTF to reconstruct rod surface heat transfer behavior as a function of spacer grid geometry. The approach is demonstrated for a 5 × 5 rod bundle facility with five mixing vane grids under a range of operating conditions encountered in nominal pressurized water reactor conditions. Furthermore, it is demonstrated that the grid heat transfer maps are successful at introducing a higher-fidelity heat transfer modeling capability into CTF.

CFD-informed↗
DOE OSTI2019

Preliminary Validation of the Shift Monte Carlo Code for Fixed-Source Radiation Transport Problems

Simulations of neutron and photon transport using the Shift Monte Carlo radiation transport code are compared with experimental measurements and their corresponding benchmark simulations from several sets of experiments. Overall, Shift results match the calculations made by the benchmark teams quite well and match the measured values, which typically have large uncertainties, fairly well. A variety of attenuation/scattering problems are examined, as well as a streaming problem and a skyshine problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Numerical Simulation of Isothermal Flow Across Slant Five-Tube Bundle with Spectral Element Method Code Nek5000

The helical coil steam generator (HCSG) is a specific type of shell-and-tube heat exchanger known for having a higher heat transfer coefficient than many other designs. For this reason, they are considered in small modular reactor and high temperature reactor designs. Investigation of flow behavior in HCSGs is important for better design. In this paper we present our study for modeling the coolant flow in the primary side of the HCSG. We used Nek5000, an open source, high-order spectral element computational fluid dynamics code developed in Argonne National Laboratory. Nek5000 accepts only hexahedral mesh, which makes the meshing process for the complicated HCSG geometry very challenging. A tetrahedral-to-hexahedral meshing strategy was applied to bypass the geometric complexities. In this study large eddy simulation (LES) was performed at the Reynolds number of 9000 based on the inlet velocity and the tube diameter. The employed subgrid-scale model for LES relies on explicit filtering. First- and second-order statistics were compared to available experimental data. We report overall velocity and turbulent kinetic energy showed good agreement with particle image velocimetry data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Simulation of Boiling Two-Phase Flow in a Helical Coil Steam Generator Using the Spectral Element Code Nek-2P

To enable the design of a light water small modular reactor, the boiling flow inside a helical coil steam generator has been simulated with the two-fluid model in Nek-2P. Nek-2P is the multiphase branch of the spectral element code Nek5000. Details of the implementation of the two-fluid model and the included closure models are discussed. The presented closure models include interactions for momentum, heat, and mass transfer between phases. Models for the drag, lift, and turbulent dispersion forces are included. The complete model is fully consistent in the limits of both phasic volume fractions approaching zero and is able to simulate flows of dispersed vapor, continuous liquid, dispersed liquid, continuous vapor, or any combination thereof. The closure models and their implementation in Nek-2P have been validated by comparing to experimental data for a boiling flow, demonstrating excellent agreement. Results from the simulation of the helical coil indicate strong phasic separation driven by the effects of buoyancy and inertia. Finally, significant differences were observed in the results compared to simulations performed using Star-CCM+, although these differences were somewhat expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗