Particle Insertion in Dense Fluids: Difference between revisions
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== Introduction == | == 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, are 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 == | == 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 == | == Prerequisites == | ||
Revision as of 19:37, 31 January 2014
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, are 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