亚太性聚钢的温度依赖的局部和全球动态:一个粗粒度的分子动态模拟研究
Jiaxian Zhang1,2, Hongxia Guo1,2
1Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Sciences and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry Chinese Academy of Sciences, Beijing 100190, China.
一个新的粗粒度 (CG) 模型用于性聚乙烯 (PS) 准确地捕捉了不同温度的聚合物动态. 这个CG模型显示了与联合原子 (UA) 模型的动态一致性,验证了它用于研究聚合物行为.
科学领域:
- 聚合物科学 聚合物科学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 粗粒度 (CG) 模型对于模拟聚合物动态至关重要.
- 准确的CG模型必须在广泛的温度范围内保持结构性,热力学和动态性质.
- 开发可靠的CG模型,以对抗性聚钢 (PS) 进行分析,对于理解其行为至关重要.
研究的目的:
- 探索亚太PS的温度依赖的局部和全球动态特性.
- 评估基于结构和热力学的CG模型与其联合原子 (UA) 对应模型的动态一致性.
- 在多个长度尺度上比较转换和旋转动力学.
主要方法:
- 系统的粗粒度 (CG) 模型构造用于性聚钢 (PS).
- 从单体到全球链规模的转化和旋转动态的研究.
- 在广泛的温度范围内比较CG和联合原子 (UA) 模型.
主要成果:
- CG模型准确地复制了UA模型中观察到的翻译扩散缩放和放松过程.
- 确定了构造性放松,扩散和局部结构性α-放松之间的合.
- 根据模式合理论的预测,CG和UA模型在扩散系数和放松时间方面都表现出一致的温度依赖性.
结论:
- 开发的对抗性聚乙烯的CG模型在复制动态性质方面表现出高保真度.
- 该研究验证了模拟聚合物动态的CG方法,并为未来的模型改进提供了基础.
- 结果支持使用CG模型进行结构松和在玻璃过渡温度附近的动态异质性的定量研究.
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