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Seminar by Dr. Raffaello Potestio

Max Planck Institute for Polymer Research, Mainz (Germany)

14 Aug 2014 10:00
14 Aug 2014 11:00
Lecture room 2009, Jülich GRS building (16.15)

In spite of the ever-growing computational power employed to study soft matter systems, the broad spectrum of length- and time-scales involved often makes the available resources insufficient. Simulations performed at the atomistic level typically require to deal with massive numbers of degrees of freedom and force computations, which put an upper limit to system size and simulation time; on the other hand, simplified, coarse-grained models often miss chemistry-specific details whose presence reverberates to larger scales.
A powerful tool to deal with this problem is provided by adaptive resolution simulation schemes. These methods treat different regions of the simulation domain with models at different resolution, e.g. fully atomistic and coarse-grained, thus employing the detailed, resources-consuming description only where strictly needed. In order to preserve thermodynamical equilibrium, molecules are free to diffuse across the domain boundaries and change resolution on the fly.
In this talk I'll discuss the Hamiltonian Adaptive Resolution Simulation scheme, formulated in terms of a global Hamiltonian. Within this approach, equilibrium simulations can be performed making use of standard Molecular Dynamics or Monte Carlo sampling, and the chemical potential of the different regions can be controlled so to treat the high-resolution region as an open grand canonical ensemble.