聚乙烯醇相变过程中的结构和物理性质的分子动力.doc

PAGE 4 聚乙烯醇相变过程中的结构和物理性质的分子动力学模拟 关稳稳，王金剑，朱小蕾收稿日期：2014-03-19基金项目：国家自然科学基金20876073作者简介：关稳稳（198 收稿日期：2014-03-19 基金项目：国家自然科学基金20876073 作者简介：关稳稳（1988 ─），男，江西丰城人，硕士，主要研究方向为分子模拟；朱小蕾（联系人），教授， Email：xlzhu@njtech.edu.cn.. (南京工业大学 化学化工学院 材料化学工程国家重点实验室，江苏 南京 210009) 摘要：结构复杂的聚合物材料广泛用于药物固体分散剂。因而，聚乙烯醇的相变过程中的结构和物理性质的研究是重要且极具挑战性。本文基于分子动力学模拟研究了聚乙烯醇在加热和冷却过程中的结构特征和物理性质，获得了聚乙烯醇的一些重要的热力学和动力学数据。通过分析体系的键长分布、键角分布、二面角分布及全局取向有序参数考察了聚乙烯醇的结构特征。结果表明，聚乙烯醇的聚合度与玻璃化转变温度（Tg）的关系与Ellis关系式吻合较好。在给定温度下，体系链越长，分子迁移率越小，黏度越大。另外，黏度值在玻璃化转变温度Tg以上基本保持常数，而在玻璃化转变温度Tg以下，无定形体系的黏度值是随着温度的升高而降低的，该结果与预测结果一致。 关键词：聚乙烯醇；无定形；分子动力学模拟；玻璃化转变温度 中图分类号：O642.3 文献标志码：A 文章编号：1671-7627 Studies on structure and physical properties of polyvinyl alcohol during phase transition processes based on molecular dynamics simulations GUAN Wenwen, WANG Jinjian, ZHU Xiaolei, ZHOU Zhou (State Key Laboratory of MaterialOriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, China) Abstract: Polymer materials with complicated structures are widely applied as drug solid dispersion reagents. Therefore, the investigations on structures and physical properties of polyvinyl alcohol (PVA) during phase transition processes are very important and challenging. In current work, the s Molecular dynamics simulations on the structure and physical properties of polyvinyl alcohol during phase transition GUAN Wenwen, WANG Jinjian, ZHU Xiaolei, ZHOU Zhou (State Key Laboratory of Material?Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, Abstract: The structural features and physical properties of polyvinyl alcohol (PVA) during heating and cooling are investigated in terms of molecular dynamics simulations. Some important thermodynamic and kinetic data are obtained. The structure features of polymers were examined from the, bond length, bond angle, dihedral distribution, and global orientat