Particle Insertion in Dense Fluids

Bachelor thesis: Particle Insertion in Dense Fluids

Status: Free

Introduction

The goal of this thesis is to implement and investigate a new approach to particle insertion in dense fluids. Particle insertion in dense fluids, such as liquids, is required for example in hybrid molecular-continuum simulations or molecular dynamics simulations with open boundaries (e.g. with in- and outlet conditions instead of periodic boundaries). Randomly inserting particles in dense fluids is computationally inefficient: randomly inserted particles can easily overlap with other particles in this case, and very strong forces between the particles are the respective result, rendering the simulation very unstable.

A new theory for particle insertion has recently been developed. In this thesis, the new theory should be transferred to a molecular dynamics simulation. The approach is to be implemented in a simple MD code and investigated with respect to algorithmic details, stability and computational efficiency.

Summary of project steps

• Getting familiar with MD (if you have not preliminary knowledge on the method yet)
• Getting familiar with the MD code
• Implementation of the particle insertion
• Testing different variants within this insertion scheme
• Evaluation of performance and stability

Prerequisites

Programming skills in C++, knowledge on molecular dynamics simulations

Start

Anytime

Tutors

Philipp Neumann