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Finite element (FE) analysis guides the design and verification of nearly all manufactured objects. It is at the core of computational engineering, enabling simulation of complex physical systems, from fluids and solids to multiphysics…
Reservoir simulators utilize numerical techniques to solve the governing equations of fluid flow in porous media and they are essential tool for oil and gas fields development. In practical reservoir simulation, the finite difference method…
Numerical simulations are used in this work to investigate aspects of microstructure and microsegregation during rapid solidification of a Ni-based superalloy in a laser powder bed fusion additive manufacturing process. Thermal modeling by…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
Microelectromechanical (MEMS) and nanoelectromechanical systems (NEMS) are ideal candidates for exploring quantum fluids since they can be manufactured reproducibly, cover the frequency range from hundreds of kilohertz up to gigahertz and…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
We develop a fast solver for the spectral element method (SEM) applied to the two-sided fractional diffusion equation on uniform, geometric and graded meshes. By approximating the singular kernel with a degenerate kernel, we construct a…
This study applies the high-fidelity spectral/hp element method using the open-source Nektar++ framework to simulate the unsteady, transitional flow around complex 3D geometries representative of the Formula 1 industry. This study extends…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
An improved version of the Cascade-Exciton Model (CEM) of nuclear reactions realized in the code CEM2k and the Los Alamos version of the Quark-Gluon String Model (LAQGSM) have been developed recently at LANL to describe reactions induced by…
We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis…
Rod bundle flows are prevalent in nuclear engineering for both light water reactors (LWR) and advanced reactor concepts. Unlike canonical channel flow, the flow in rod bundles presents some unique characteristics, notably due to the…
Advancements in fast electron detectors have enabled the statistically significant sampling of crystal structures on the nanometre scale by means of Scanning Electron Nanobeam Diffraction (SEND). Characterisation of structural similarity…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
In the realm of Computational Fluid Dynamics (CFD), the demand for memory and computation resources is extreme, necessitating the use of leadership-scale computing platforms for practical domain sizes. This intensive requirement renders…
The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices and structures. At the atomic scale of novel nanostructured semiconductors the distinction between new device and new material is…
In this note is presented a method, given nodal values on multidimensional nonconforming spectral elements, for calculating global Fourier-series coefficients. This method is ``exact'' in that given the approximation inherent in the…
Particle breakage due to collisional interactions plays a vital role in the development of several phenomena in science and engineering. The nonlinear collisional breakage equations (NCBEs) are a significant set of equations in this…