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23 January 2025 |
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Article overview
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Bending Deformation Driven by Molecular Rotation | | Pedro A. Santos-Florez
; Shinnosuke Hattori
; Qiang Zhu
; | | Date: |
1 Jan 2023 | | Abstract: | Recently, some molecular crystals have been found to be surprisingly flexible
by undergoing a large extent of elastic or plastic deformation upon various
mechanical loads. Despite the increasing experimental reports on mechanically
flexible crystals, this phenomenon has never been reproduced in numerical
simulation and thus there is no atomistic mechanism to explain its physical
origin. Using three recently reported naphthalene diimide derivatives as the
examples, we perform the first direct molecular dynamics simulation to model
their mechanical behaviors from brittle fracture to elastic/plastic deformation
upon mechanical bending. Our simulation reveals that molecular rotational
freedom is the key factor to determine the crystal’s mechanical response.
Furthermore, we propose the use of rotation-dependent potential energy surface
to classify organic materials’ mechanical response and screen new mechanically
flexible candidates in future. | | Source: | arXiv, 2301.00307 | | Services: | Forum | Review | PDF | Favorites | |
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