Bending deformation driven by molecular rotation
Bending deformation driven by molecular rotation
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DOI：
10.1103/physrevresearch.5.033185
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发表时间：
2022-12
影响因子：
4.2
通讯作者：
P. A. Santos-Flórez;Shinnosuke Hattori;Q. Zhu
中科院分区：
文献类型：
--
作者：
P. A. Santos-Flórez;Shinnosuke Hattori;Q. Zhu
近年来，已经报道了某些分子晶体通过响应于机械载荷而经历显著的弹性或塑性变形而具有令人惊讶的柔性。然而，尽管有这些实验证据，目前还没有原子机制来解释这种现象的物理起源的数值模拟。在这项研究中，我们调查的力学行为的三个萘二酰亚胺衍生物，作为代表性的例子，使用直接分子动力学模拟。我们的模拟轨迹分析表明，分子的旋转自由度是决定晶体的机械响应的关键因素，从脆性断裂到机械弯曲下的弹性或塑性变形。此外，我们提出了一个旋转相关的势能面作为一种手段来分类有机材料的机械响应，并确定新的候选人为未来的调查。
In recent years, certain molecular crystals have been reported to possess surprising flexibility by undergoing significant elastic or plastic deformation in response to mechanical loads. However, despite this experimental evidence, there currently exists no atomistic mechanism to explain the physical origin of this phenomenon from numerical simulations. In this study, we investigate the mechanical behavior of three naphthalene diimide derivatives, which serve as representative examples, using direct molecular dynamics simulations. Our simulation trajectory analysis suggests that molecular rotational freedom is the key factor in determining a crystal's mechanical response, ranging from brittle fracture to elastic or plastic deformation under mechanical bending. Additionally, we propose a rotation-dependent potential energy surface as a means to classify organic materials' mechanical responses and identify new candidates for future investigation.