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Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…
We present Fiend - a simulation package for three-dimensional single-particle time-dependent Schr\"odinger equation for cylindrically symmetric systems. Fiend has been designed for the simulation of electron dynamics under inhomogeneus…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…
In this study, we leverage a mixture model learning approach to identify defects in laser-based Additive Manufacturing (AM) processes. By incorporating physics based principles, we also ensure that the model is sensitive to meaningful…
Electrification in the automotive industry and increasing powertrain complexity demand accelerated, cost-effective development cycles. While data-driven models are recently investigated at component level, a gap exists in systematically…
When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a…
Modern diesel engines temporarily use a very late post-injection in the combustion cycle to either generate heat for a diesel particulate filter regeneration or purge a lean NOx trap. In some configurations, unburned fuel is left at the…
Particle-in-Cell (PIC) method is a powerful plasma simulation tool for investigating high-intensity femtosecond laser-matter interaction. However, its simulation capability at high-density plasmas around the Fermi temperature is considered…
Comparing with ITER, the experimental fusion machine under constraction, the next step test fusion power plant, DEMO will be characterized by very long pulse/steady-state operation and much higher plasma volume and fusion power. The…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Finite element modeling (FEM) is a critical tool in the design and analysis of piezoelectric devices, offering detailed numerical simulations that guide various applications. While traditionally applied to eigenfrequency analysis and…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
In this work, we demonstrate a framework for developing closure models in turbulent combustion using experimental multi-scalar measurements. The framework is based on the construction of conditional means and joint scalar PDFs from…
We have developed a next-generation hybrid event-by-event three-fluid hydrodynamic model, suitable for simulations of heavy-ion collisions in the energy range from few up to tens of GeV per colliding NN pair. At such energies the…
Turbulent mixers have been widely used in industrial settings for chemical production and increasingly for therapeutic nanoparticle formulation by antisolvent precipitation. The quality of the product is closely related to the fluid and…
This dissertation deals with theoretical descriptions of nuclear fission and synthesis of superheavy elements via fusion. The associated shape evolutions are treated using a random-walk approach where both the potential energy and the…
Three-phase multiphase flows are found in an extraordinarily large number of applications. Often those involve a liquid phase and a gas phase in addition to a third phase that consists of either liquid drops or solid particles, suspended in…