報(bào)告題目：Approaching larger scales in polymer simulations

報(bào) 告 人：呂中元 教授（吉林大學(xué)）

報(bào)告時(shí)間：2015年11月26日下午2:50-3:40

報(bào)告地點(diǎn)：化學(xué)樓二樓一號(hào)會(huì)議室 

報(bào)告人簡(jiǎn)介：

呂中元，吉林大學(xué)教授、博導(dǎo)，國(guó)家杰出青年科學(xué)基金獲得者。吉林大學(xué)高分子化學(xué)專(zhuān)業(yè)理學(xué)學(xué)士；理論化學(xué)理學(xué)博士學(xué)位；德國(guó)Bergische Universität Wuppertal物理系博士后。主要研究方向：高分子物理，物理化學(xué)及功能高分子材料理論設(shè)計(jì)與模擬。

報(bào)告簡(jiǎn)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.