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[1](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 0009).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[J].南京工业大学学报(自然科学版),2015,37(02):12-17.
 GUAN Wenwen,WANG Jinjian,ZHU Xiaolei,et al.Molecular dynamics simulations on the structure and physical properties of polyvinyl alcohol during phase transition[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2015,37(02):12-17.
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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()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
37
期数:
2015年02期
页码:
12-17
栏目:
出版日期:
2015-03-20

文章信息/Info

Title:
Molecular dynamics simulations on the structure and physical properties of polyvinyl alcohol during phase transition
作者:
(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)
Author(s):
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)
关键词:
聚乙烯醇分子动力学模拟分子动力学模拟' target="_blank" rel="external"> FONT-SIZE: 10pt">分子动力学模拟玻璃化转变温度
Keywords:
polyvinyl alcohol amorphous molecular dynamics simulation glass transition temperature
摘要:

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Tg以上基本保持常数,而在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。

基于分子动力学模拟研究了聚乙烯醇聚乙烯醇聚乙烯醇玻璃化转变温度Ellis关系式吻合较好。
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 orientational order parameter. Results demonstrated that the relationship between the glass transition temperature(Tg)and polymerization degree for PVA satisfied with Ellis’ relation. At the given temperature, the molecular mobility values decreased and the viscosity values increased as the polymerization degree of PVA increased. In addition, the viscosity values substantially kept constant above the glass transition temperature Tg, and the viscosity values of the amorphous phase decreased with increasing temperature below Tg as expected.

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备注/Memo

备注/Memo:
收稿日期:2014-03-19
基金项目:国家自然科学基金(20706029,20876073,21136001)
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
更新日期/Last Update: 2014-12-18