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Advances in numerical methods under wiggler period averaging for free electron laser simulation
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Efficient numerical method for evaluating normal and anomalous time-domain equilibrium Green's functions in inhomogeneous systems
In this work we develop EPOCH (equilibrium propagator by orthogonal polynomial chain), a computationally efficient method to calculate the time-dependent equilibrium Green's functions, including the anomalous Green's functions of superconductors, to capture the time evolution in large inhomogeneous systems. The EPOCH method generalizes the Chebyshev wave-packet propagation method from quantum chemistry and efficiently incorporates the Fermi-Dirac statistics that is needed for equilibrium quantum condensed matter systems. The computational cost of EPOCH scales only linearly in the system degrees of freedom, generating an extremely efficient algorithm also for very large systems. We demonstrate the power of the EPOCH method by calculating the time evolution of an excitation near a superconductor–normal metal interface in two and three dimensions, capturing transmission as well as normal and Andreev reflections.
Comparing numerical methods for hydrodynamics in a one-dimensional lattice spin model
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A Numerical Method for Fault Location in DC Systems Using Traveling Waves.
Abstract not provided.
Numerical Methods for Simulating the Reduction of Iron Ore in Blast Furnace Shaft
The blast furnace process is a counter-current moving bed chemical reactor to reduce iron oxides to iron, which involves complex transport phenomena and chemical reactions. The iron ore and coke are alternatively charged into the blast furnace, forming a layer by layer structural burden which is slowly descending in the counter-current direction of the ascending gas flow. We proposed a new methodology to efficiently simulate the gas and solid burden flow in the counter current moving bed in blast furnace shaft. The gas dynamics, burden movement, chemical reactions, heat and mass transfer between the gas phase and solid phase are included. Furthermore, the new methodology has been developed to explicitly consider the effects of the layer thickness thermally and chemically in the CFD model.
High-Order Numerical Methods for the Simulation of Linear and Nonlinear Waves: High-Frequency Radiation and Dynamic Stability (Final Report)
Over the past four years the Principal Investigator (PI) David Nicholls has worked on several projects in connection with award DE-SC0001549. Of the greatest import has been the continued supervision of five Ph.D. students (Robyn Canning, Travis McBride, Andrew Sward, Zheng Fang, and Venu Tammali). Canning and McBride defended their theses and graduated in May 2012, while Sward defended his thesis and graduated in May 2013. Both Fang and Tammali plan to defend their theses within the year and graduate in May 2015. Fang is now a very experienced graduate researcher with one paper accepted for publication and another in preparation. Tammali is nearly to the point of writing a paper and will work this summer as an intern at Argonne National Laboratory in the Mathematics and Computer Science Division under the supervision of Paul Fischer.
Improvement of Numerical Methods in Pronghorn
During the fiscal year of 2021, the finite-volume method (FVM) was deployed in Pronghorn to provide improved efficiency, stability, and accuracy for coarse-mesh, thermal-hydraulics problems. While the main goals of fiscal year 2021 were met, several issues emerged from the early deployment of the finite-volume method in Pronghorn. These issues were: The compressible and incompressible formulations that were implemented are inadequate for many nuclear reactor flow problems; Omission of terms accounting for the porosity and Darcy-Forchheimer body force discontinuities in the Rhie-Chow interpolation lead to oscillations in pressure and velocity at these discontinuities; The FVM lacks a correction for non-orthogonal grids for computing accurate pressure gradient leading to loss of accuracy in regions with skewed elements; The FVM currently uses a monolithic solver. Monolithic solvers have issues dealing with the saddle-point nature of the discretized fluid equations. The result are bad convergence if direct factorization is not used and large memory consumption when direct factorization is used. These four issues are addressed in this report. In particular, we report the completion of the following task: Implementation of a weakly compressible formulation in the MOOSE Navier-Stokes module; Implementation of Moukalled’s method for including body forces in the RCI. Additionally, we identified the need to smooth the porosity using Moukalled’s face-cell smoothing operator; Implementation of a non-orthogonal correction for the Green-Gauss gradient computation; Preliminary implementation of a SIMPLE segregated solver.
High-Performance Electron Sources: Numerical Methods and Beam Dynamics at the Precision Frontier
Electron sources have a wide range of applications and there are many stakeholders that express continuing need for improvements and performance enhancements. Whether we consider ultra-cold, high-brightness, high-charge or high-average current source needs, there are some common themes from the point of view of the beam dynamics involved. These are the following ones: ability to model accurately the emission processes, including the presence of often complicated cathode and other boundary surfaces with a wide range of spatial scales; ability to deal accurately and efficiently with a large number of particles interacting pair-wise, including the stochastic part of these interactions with a wide range of spatial scales; and ability to propagate the particle distributions in time, including collisions with a wide range of temporal scales. These tasks require high precision and accuracy since the goal is usually generation, transport and preservation of very high-quality beams. This grant addressed one of the rem
New correlated numerical methods for attosecond molecular single and double ionization
This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.
Minimally Intrusive Data-Driven Approximation of Schur Complement-based Coupling Operators for Heterogeneous Numerical Methods
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Leveraging Numerical Methods for Efficient Scientific Machine Learning
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MOSAIC: An Effective FFT-based Numerical Method to Assess Aging Properties of Concrete
As the nuclear fleet in the United States ages and subsequent license renewal applications grow, the prediction of concrete durability at extended operation becomes more important. To address this issue, a Fast-Fourier Transform (FFT) method is utilized to simulate aging-related degradation of concrete within the Microstructure Oriented Scientific Analysis of Irradiated Concrete (MOSAIC) software. MOSAIC utilizes compositional phase maps to simulate damage from radiation-induced volumetric expansion (RIVE), applied force, creep, and thermal expansion. This compositional detail allows each mineral in the microstructure to be assigned specific material properties, allowing the simulation to be as accurate and representative as possible. The principal goal of MOSAIC is to simulate the effects of nonlinear aging mechanisms occurring in nuclear concrete on the macroscopic mechanical properties, using only the aggregate microstructure compositional information as a starting point. Here, several realistic example simulations are shown to demonstrate the utility and uniqueness of the MOSAIC software.
Benchmarking numerical methods for impact and cratering applications
Large scale computational models are important for studying impact cratering events that are prevalent both on Earth and, more broadly, in this solar system. To address these problems, models must reliably account for both large length scales (e.g., kilometers) and relatively long time scales (hundreds of seconds). This work benchmarks two such approaches, a more traditional hydrodynamics approach and a finite-discrete element method (FDEM), for impact cratering applications. Both 2D and 3D results are discussed for two different impact velocities, 5 km/s and 20 km/s, striking normal to the target and, for 3D simulations, 45° from vertical. In addition, comparisons to previously published data are presented. Finally, differences in how these methods model damage are discussed. Ultimately, both approaches show successful modeling of several different impact scenarios.
Numerical methods for the Extended Variable Generalized Langevin Equation.
Abstract not provided.
Resilience in Numerical Methods: A Position on Fault Models and Methodologies.
Abstract not provided.
Evaluation of Numerical Methods for Transient Thermal-Hydraulic Reactor Analysis
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