三聚体
刚度(电磁)
分子动力学
偶氮苯
化学物理
材料科学
放松(心理学)
化学
物理
计算化学
核磁共振
复合材料
聚合物
心理学
社会心理学
二聚体
作者
María Victoria Uranga Wassermann,Ezequiel R. Soulé,Cristian Balbuena
出处
期刊:Soft Matter
[The Royal Society of Chemistry]
日期:2023-01-01
卷期号:19 (47): 9282-9292
摘要
In this study, we employed molecular dynamics simulations to probe the influence of molecular morphological changes on the dynamic behavior of a model consisting of trimer molecules. This model, comprising a chain of three particles, facilitates the exploration of variations in the internal angle between these particles. Our findings highlight the significant impact of molecular conformation: systems with more linear conformations, characterized by larger internal angles, exhibit relaxation times several orders of magnitude greater than their counterparts with smaller internal angles. Furthermore, we delve into the role of angular interaction rigidity, uncovering a pronounced deceleration in dynamics and an increase in dynamic heterogeneity as rigidity escalates. This model not only provides insights into azobenzene-type systems but also sets the stage for subsequent research into the microscopic nuances of related systems, with potential extensions to composite systems.
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