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We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
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…
The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…
In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method…
Accurate simulations of high-pressure transcritical fuel sprays are essential for the design and optimization of next-generation gas turbines, internal combustion engines, and liquid propellant rocket engines. Most important and challenging…
Accurate prediction of self-pressurization in cryogenic tanks requires resolving the coupled effects of heat ingress, natural convection, and phase change. This work introduces a segregated numerical framework in which the liquid and vapor…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
The dynamics of the fission process is expected to affect the evaporation residue cross section because of the fission hindrance due to the nuclear viscosity. Systems of intermediate fissility constitute a suitable environment for testing…
This paper presents the implementation of the eXtended Finite Element Method (XFEM) in the general-purpose commercial software package COMSOL Multiphysics for multi-field thermo-hydro-mechanical problems in discontinuous porous media. To…
This paper describes a 2D and 3D simulation engine that quantitatively models the statics, dynamics, and non-linear deformation of heterogeneous soft bodies in a computationally efficient manner. There is a large body of work simulating…
This bachelor project presents a theoretical model describing the resonant frequencies in rectangular and cylindrical tanks. It presents an experimental validation in the rectangular case. The resonant frequencies are determined and then…
This report details the design and optimisation of a water-cooled forced convection heat dissipation system for use in high-temperature applications (ranges between 700 degrees - 1000 degrees K). A hollow cuboid vapour chamber model was…
Large-scale storage technologies are crucial to balance consumption and intermittent production of renewable energy systems. One of these technologies can be developed by converting the excess energy into compressed air or hydrogen, i.e.,…
In this study, the impact of turbulent diffusion on mixing of biochemical reaction models is explored by implementing and validating different models. An original codebase called CHAD (Coupled Hydrodynamics and Anaerobic Digestion) is…
This paper deals with the formulation and numerical implementation of a fully coupled continuum model for deformation-diffusion in linearized elastic solids. The mathematical model takes into account the effect of the deformation on the…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Under rocket-relevant conditions, real-gas effects and thermodynamic non-idealities are prominent features of the flow field. Experimental investigations indicate that phase separation can occur depending on the operating conditions and on…
The observable results for desorption kinetics by powder of metal hydride on the example of mangesium hydride are reproduced with the model formulated in terms of specific surface of powder. A volumetric measurement of hydrogen desorption…
The concept of Hydrodynamic Cavitation (HC) has emerged as a promising method for wastewater treatment, bio-diesel production and multiple other environmental processes with Venturi-type cavitation reactors showing particular advantages.…
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the use of MOFs as platforms for controlling thermal expansion…