报告题目：Approaching larger scales in polymer simulations

报 告 人：吕中元 教授（吉林大学）

报告时间：2015年11月26日下午2:50-3:40

报告地点：化学楼二楼一号会议室 

报告人简介：

吕中元，吉林大学教授、博导，国家杰出青年科学基金获得者。吉林大学高分子化学专业理学学士；理论化学理学博士学位；德国Bergische Universität Wuppertal物理系博士后。主要研究方向：高分子物理，物理化学及功能高分子材料理论设计与模拟。

报告简介：

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. A stochastic reaction model coupled with coarse-grained simulations will be used to cope with the problems influenced by the coupling of polymerization and chain diffusion. We have also developed a GPU-accellerated molecular simulation tookit for use in coarse-grained simulations of polymer systems with several unique simulation tools implemented.