Thursday, July 26, 20122:00 PM - 3:00 PMCNLS Conference Room (TA-3, Bldg 1690)|
Multi-scale simulations of fullerenes in aqueous solution employing the Adaptive Resolution Scheme
The adaptive resolution scheme (AdResS) is a method to smoothly couple spacial domains of different resolution in a molecular dynamics simulation. 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 due to the speed-up gained by the simplified model.
In this talk, I will discuss the specifics of AdResS by means of simulations of fullerenes in a small spherical atomistic zone, which were coupled to a big coarse-grained reservoir of water molecules. In preparation of this study, a coarse-grained model for water had to be derived. In this context, the Versatile Object-oriented Toolkit for Coarse-graining Applications was developed to allow for easy and automated derivation of coarse-grained models conserving the thermodynamic properties of interest using different techniques. Subsequently, the coarse-grained water model was used to study the locality of the tetrahedral packing and the local density near the surface of the fullerenes.
Host: Kipton Barros, T-4 and CNLS