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OALib Journal期刊
ISSN: 2333-9721
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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
DOI: 10.3969/j.issn.1671-7627.2015.02.022, PP. 115-120
Keywords: 聚乙烯醇,无定形,分子动力学模拟,玻璃化转变温度
Abstract:
基于分子动力学模拟研究聚乙烯醇(pva)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,温度在tg以上黏度值基本保持常数,而温度在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。
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