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Visit of Professor Zhong-Yuan Lu

from: Institute of Theoretical Chemistry, Jilin University, China 11/04/2014 - 15:00 - Room A51 - DCB

Approaching larger scales in polymer simulations

In polymer simulations related to structure formation and phase separation, the polymer chains have to move a large distance to form domains at nanoscale or even larger. Due to large molecular size and slow relaxation of the polymer chains, a great amount of issues related to long-distance chain displacement cannot be tackled easily with conventional molecular dynamic simulations. We therefore have to consider the systematic coarse-graining and enhanced sampling so that we can access to equilibrium structures of phase separation or self-assembly in polymer simulations. Two typical ways to obtain the coarse-grained potential, either by fitting to correct liquid structures or by fitting to available thermodynamic properties of polymer systems, will be illustrated. We also present a stochastic reaction model that can be used in coarse-grained simulations to cope with the problems influenced by the coupling of polymerization and chain diffusion. Finally, an implementation of integrated tempering sampling method, which is a highly efficient enhanced sampling technique, in coarse-grained polymer simulations will be introduced.

 

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