Mesoscale Simulation for Polymer Migration in Confined Uniform Shear Flow  

作　　者：HE Yan-dong WANG Yong-lei LU Zhong-yuan LI Ze-sheng 

机构地区：[1]State Key Laboratory of Theretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changehun 130021,P. R. China

出　　处：《Chemical Research in Chinese Universities》2010年第1期122-127,共6页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No.20774036);Fok Ying Tung Education Foundation (No.114008)

摘　　要：The structure and dynamics of confined single polymer chain in a dilute solution, either in equilibrium or at different shear rates in the uniform shear flow fields, were investigated by means of dissipative particle dynamics simulations. The no-slip boundary condition without density fluctuation near the wall was taken into account to mimic the environment of a nanochannel. The dependences of the radius of gyration, especially in three different di- rections, and the density profile of the chain mass center on the strength of the confinement and the Weissenberg number（Wn） was studied. The effect of the interaction between polymer and solvent on the density profile was also investigated in the cases of moderate and strong Wn. In the high shear flow, the polymer migrates to the center of the channel with increasing Wn. There is only one density profile peak in the channel center in the uniform shear flow, which is in agreement with the results of the experiments and theory.The structure and dynamics of confined single polymer chain in a dilute solution, either in equilibrium or at different shear rates in the uniform shear flow fields, were investigated by means of dissipative particle dynamics simulations. The no-slip boundary condition without density fluctuation near the wall was taken into account to mimic the environment of a nanochannel. The dependences of the radius of gyration, especially in three different di- rections, and the density profile of the chain mass center on the strength of the confinement and the Weissenberg number（Wn） was studied. The effect of the interaction between polymer and solvent on the density profile was also investigated in the cases of moderate and strong Wn. In the high shear flow, the polymer migrates to the center of the channel with increasing Wn. There is only one density profile peak in the channel center in the uniform shear flow, which is in agreement with the results of the experiments and theory.

关 键 词：Confined polymer Dissipative particle dynamics No-slip boundary condition Uniform shear flow 

分 类 号：O631.1[理学—高分子化学] O357.52[理学—化学]