Excess entropy and dynamics of multiscale models in molecular simulations

Excess entropy and dynamics of multiscale models in molecular simulations

Project Description

Scientific background

Multiscale methods make possible to simulate molecular systems in order to understand phenomena happening at various length and time scales. One very successful method is coarse-grained modeling, in which two or more atoms are grouped together and treated as a single interaction site. This greatly reduces the number of degrees of freedom of a system, making it possible to simulate longer time scales and larger length scales. However, the reduction of degrees of freedom comes at a cost. The force fields derived for coarse-grained models are often too soft and the dynamics of the models are greatly accelerated in comparison to atomistic to experiments. The main question addressed in this project is whether the artificially accelerated dynamics of coarse-grained models can be quantified in terms of the variation of excess entropy between molecular models at different resolutions. We attempt to approach this question by investigating how the relations between excess entropy and dynamical properties behave for coarse-grained models.


The tasks include writing small scientific programs to analyze simulation data and learning how to develop coarse-grained interaction potentials. The applicant should be familiar with undergraduate level thermodynamics and elementary statistical mechanics. A basic knowledge of the Linux operating system and programming in any language is required. Experience with the LAMMPS simulation package would be a plus, but is not mandatory.

About our group

The Theoretical Physical Chemistry group at the Technische Universität Darmstadt is lead by Prof. Florian Müller-Plathe and offers a very international work environment. Research in the Müller-Plathe group is centered the simulation of soft materials and aims to predict the properties of such materials and to understand the molecular origin of macroscopic behavior. The group also works with development of new methods, models, and force fields. Former DAAD interns have always reported a very rich educational and professional experience during their stay in our group.

Pre-requisites or requirements for the project

Recommended literature and preparation

Additional Information

Capacity one student
Project available until August 2019
Credits 18 ECTS