MOLECULAR DYNAMICS SIMULATIONS OF ATOMISTIC DETAILED HYDRATION STRUCTURES OF POLY(VINYL METHYL ETHER)

摘要：

Aqueous solutions of poly(vinyl methyl ether) (PVME) exhibit bimodal Lower Critical Solution Temperature (LCST) miscibility behavior with moderate critical solution temperatures around 35～37℃.1-3 The phenomenological results from experiments1-10 and theoretical predictions8-10 cannot provide detailed molecular insights into the observed anomalous phase behavior. Previous work in our group7 utilized quantum mechanics calculations to optimize the structures of the PVME model compound interacting with clusters of 2～5 water molecules and the detailed molecular packing structures with relatively lower energies were obtained.

作者: Rongliang Wu Xiaozhen Yang

作者单位: Beijing National Laboratory for Molecular Sciences (BNLMS),State Key Laboratory of Polymer Physics and Chemistry,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China

会议类型: 国际会议

会议名称: International Symposium on Polymer Physics(2008年国际高分子物理学术会议PP2008)

会议地点: 厦门

会议语种:英文

页码: 453-454

在线出版日期: 2008-06-08（万方平台首次上网日期，不代表论文的发表时间）