The Study of PMMA Coarse Grained Model Based on Molecular Dynamics Simulation

摘要：

　　In this study,a coarse grained (CG) model of amorphous isotactic PMMA based on all atom molecular dynamic (AAMD) is developed.Modified analytical forms for bond,angle and nonbonded potentials of CG model are obtained successively using Gaussian fitting function and Boltzmann Inversion method.The results showed that the optimized CG force field reproduces the atomistic model well by comparing the static properties,such as mean square end-to-end distance and mean square radius of gyration.The CG model can be used to analysis the flowing process of PMMA melt in nano-sized channels and understand the nano-injection molding process.

关键词： Coarse Grained Molecular Dynamics PMMA Nano-Injection Molding

作者: Mingyong Zhou Bingyan Jiang Lijun Lu Fengze Jiang Lu Zhang

作者单位: State Key Laboratory of High Performance Complex Manufacturing, Central South University,Changsha, 4 State Key Laboratory of High Performance Complex Manufacturing, Central South University,Changsha, 4

会议类型: 国际会议

会议名称: 中国微米纳米技术学会第14届学术年会、第3届国际年会暨第6届微米纳米技术“创新与产业化国际研讨与展览会(CSMNT2012 & ICMAN2012)

会议地点: 杭州

会议语种:英文

页码: 1-6

在线出版日期: 2012-11-04（万方平台首次上网日期，不代表论文的发表时间）