Molecular dynamics simulations of Polypropylene and talcum nanocomposite

摘要：

　　Molecular modeling techniques were applied to predicting binding energy for PP/talc and PP-MAH/talc.A supercell containing talc and two polymer chains of 25 repeating units length was constructed.The COMPASS forcefield has been used to represent the interactions in the nanocomposite system.The interactions are improved between the polymer and the clay in the presence of functional groups.And the total energy and potential energy between PP and the talc decreases almost linearly with the simulation time.

关键词： Molecular dynamics Polypropylene Talc

作者: Na Song Qing Wang XiaoJi Zhang Peng Ding

作者单位: Nano Science and Technology Research Center,Shanghai University,No.99,ShangDa Road,Shanghai,Peoples Republic of China

会议类型: 国际会议

会议名称: 2012 International Conference on Intelligent System and Applied Material(2012智能系统与应用材料国际会议)(GSAM2012)

会议地点: 太原

会议语种:英文

页码: 161-164

在线出版日期: 2012-01-13（万方平台首次上网日期，不代表论文的发表时间）