Martin-Luther-Universität Halle-Wittenberg


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Locality Analysis via Adaptive Resolution Simulations

Dr. Christoph Junghans

(MPI-Polymerforschung Mainz)


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.

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