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Electron self-injection and acceleration until dephasing in the blowout regime is studied for a set of initial conditions typical of recent experiments with 100 terawatt-class lasers. Two different approaches to computationally efficient,…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
The aim of this work is to improve the modelling of ion populations in higher density, lower temperature astrophysical plasmas, of the type commonly found in lower solar and stellar atmospheres. Ion population models for these regions…
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classical Poisson model or the Kohn-Sham density functional theory…
We present results from high-resolution three-dimensional simulations of the turbulent interstellar medium that study the influence of the nature of the turbulence on the formation of molecular hydrogen. We have examined both solenoidal…
Acoustics loads are rocket design constraints which push researches and engineers to invest efforts in the aeroacoustics phenomena which is present on launch vehicles. Therefore, an in-house computational fluid dynamics tool is developed in…
The objective of the present work is to construct a sound mathematical, numerical and computational framework relevant to blood flow simulations and to assess it through a careful validation against experimental data. We perform simulations…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Long liquid retention times in industrial gaps, due to capillary effects, significantly affect product lifetime by facilitating corrosion on solid surfaces. Concentration-driven evaporation plays a major role in mitigating this corrosion.…
This paper presents a new solver developed in OpenFOAM for the modeling of lubricant in the narrow gap between two surfaces inducing hydrodynamic pressures up to few gigapascal. Cavitation is modeled using the homogeneous equilibrium model.…
In the present paper we propose a reduced temperature non-equilibrium model for simulating multicomponent flows with inter-phase heat transfer, diffusion processes (including the viscosity and the heat conduction) and external energy…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected because they often rely on dictionary-based…
This work presents a fully coupled, multiphysics computational framework for predicting the thermo-chemical material response of thermal protection systems in inductively coupled plasma (ICP) wind tunnels. The framework integrates a…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…