Molecular Dynamics Simulation of Open Systems far from Equilibrium

Abstract

Open systems have been the subject of interest in science for a long time because many complex molecular systems are open systems embedded in a large environment that serves as a reservoir of particles and energy.

In order to test the methods' accuracy and applicability, simulations of open systems exposed to different non-equilibrium conditions are performed, and the results are compared to the results of full resolution simulations and the range of applicability of the method is investigated. Furthermore, a study on fluid flow through regular bead packings as a model of a porous medium was conducted to investigate the flow--pressure relation in these media and its dependence on geometry and porosity of the medium. These simulations are also done with AdResS for extension to open boundaries.

The results presented in this thesis help to understand the capabilities of our simulation method to simulate open systems out of equilibrium. We found that by choosing proper boundary conditions and reservoir states, simulations of open systems embedded in large reservoirs of particles and energy can be done with low computational cost. The findings of this thesis pave the way for future research on applications in which a more realistic system is subjected to non-equilibrium conditions and flows of heat and mass.