光激活的动态异构化诱导了液晶聚合物的大密度变化:一个分子动力学研究
Akhil Reddy Peeketi1,2, Edwin Joseph2, Narasimhan Swaminathan1,2
1Center for Soft and Biological Matter, Indian Institute of Technology Madras, Chennai 600036, India.
The Journal of chemical physics
|March 11, 2024
概括
分子动力学模拟揭示了液晶聚合物中-素的光诱导异构化如何导致密度变化. 通过扭曲聚合物网络,最佳的异构化频率会导致最大的密度降低.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物化学 聚合物化学
- 计算物理 计算物理
背景情况:
- 液晶聚合物中的亚-素呈现出光引起的密度变化.
- 这些动态的trans-cis-trans异构化循环的基础物理需要进一步阐明.
研究的目的:
- 模拟和理解由光诱导的密度变化的物理在亚-素杂的液晶聚合物网络.
- 调查异构化动态与材料密度变化之间的关系.
主要方法:
- 进行了分子动力学模拟.
- 使用了两个模拟方法:循环和概率的异构体切换.
- 同体化概率 (trans-cis和cis-trans) 变化以模仿光强度的变化.
主要成果:
- 模拟证实,动态异构化周期会导致密度变化.
- 概率切换方法解释了光强度和密度减少之间的非单调关系.
- 发现异构化概率的最佳组合可以最大限度地减少密度,与实验结果相关.
结论:
- 液晶聚合物中阿佐-素的动态异构化循环是导致光引起的密度变化的原因.
- 这些异构化循环的频率极大地影响了聚合物网络扭曲的程度和随后的密度变化.
- 计算模拟为了解材料中复杂的光机械现象提供了强大的工具.
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