Multiscale Modes based on Molecular Roughness

The research in our group is centered around the simulation of soft materials like polymers, polymeric materials, and simple and complex fluids. We want to develop cheap but accurate new computational models to predict the structural and dynamical properties of polymeric systems. To understand these properties, the All-Atomistic Molecular Dynamics technique is commonly used, where each atom is represented by a single-point particle. However, despite the increase in computational power, Molecular Dynamics simulations at the atomistic level are still limited to small systems (containing thousands of atoms and a few microsecond time scales). One way to reduce the computational cost and simulate the system for large time scales is the use of the Coarse-grained model. Coarse-grained models only include the most important degrees of freedom in the computation that are necessary to study the dynamical properties of the system.

In coarse-grained models, several atoms are grouped into one which is called a coarse-grained bead. Due to the reduction in the degrees of freedom, the Coarse-grained models have more accelerated dynamics as compared to the atomistic system or experimental value. Now, the main focus of this proposal is to determine the dynamical acceleration of the system which is still challenging. Several techniques have been proposed for the prior estimation of the acceleration factor, which may still develop into practical tools [2, 3]. To predict this acceleration easily, we have developed a new method known as Rough-Mob(Roughness and Mobility) method. The Rough-Mob method links the increase of the acceleration to the geometrical surface difference (between an all-atom and coarse-grained system) as we move from an atomistic to a coarse- grained model. This method has already been applied for one bead system by considering the homogeneous system of hydrocarbons[1]. Now we are trying to implement this method for more than one bead system.

This Project is supervised by Prof. Dr. Florian Müller-Plathe and Manisha (M.Sc.).

  • Basic Linux OS knowledge (like Linux commands) are required.
  • Basic knowledge of any scientific programming language like Python and FORTRAN would be beneficial.
  • [1]. M. K. Meinel, F. Müller ‐ Plathe, Loss of molecular roughness upon coarse ‐ graining predicts the artificially accelerated mobility of coarse ‐ grained molecular simulation models, J. Chem. Theory Comput. 16, 1411−1419 (2020).
  • [2]. G. Rondina, M. C. Böhm, F. Müller ‐ Plathe, Predicting the mobility increase of coarse ‐ grained polymer models from excess ‐ entropy differences, J. Chem. Theory Comput. 16, 1431−1447 (2020).
  • [3]. D. Fritz, K. Koschke, V. A. Harmandaris, N. F. A. van der Vegt, K. Kremer, Multiscale modeling of soft matter: scaling of dynamics. Phys. Chem. Chem. Phys. 13, 10412–10420 (2011).

Additional Information

Capacity One IREP Student
Project available for Spring and Summer 2024
Credits 18 ECTS
Available via Remote No