Locality Analysis via Adaptive Resolution Simulations
Dr. Christoph Junghans
(MPI-Polymerforschung Mainz)
13.07.2011
The adaptive resolution scheme (AdResS) allows to smoothly couple spatial domains of different resolution in a molecular dynamics simulation. On the one hand, it combines atomistic details in a small cavity with the computational efficiency of a coarse-grained model, which allows access to larger time and length scales. On the other hand, AdResS can be used to gain insight on the locality of certain solvation properties due to the lack of chemical details in the coarse-grained region. In this study, a small spherical atomistic zone encompassing a fullerene was coupled to a big coarse-grained reservoir. Therefore, coarse-grained models for water and toluene solvents have been derived by Iterative Boltzmann Inversion. Several thermodynamic properties and the tetrahedral packing behavior of the coarse grained water model were compared to the underlying atomistic system. In this context, the Versatile Object-oriented Toolkit for Coarsegraining Applications was developed. The water model was then used to study the locality of the tetrahedral packing and the local density near the surface of a series of fullerenes. For the disc-like toluene molecules, the influence on the alignment around a C60-fullerene was investigated.