Bending deformation driven by molecular rotation

Abstract

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.