It is uncovered that the overall crumpling behaviors of nanosheets can be characterized by three different regimes (less, intermediate, and highly crumpled states), which are associated with edge-bending, self-adhesion, and further compression mechanisms, respectively [1]. Remarkably, the simulation predicts that the 2D sheet “melt” composed of disoriented nanosheets exhibits fluid-like properties analogous to linear-chain polymers, exhibiting a high glass-transition [2].
These modeling results, for the first time, demonstrate an analogy between nanosheets and polymers through theoretical considerations, which is crucial to develop an extension of structure-property relationships for nanosheet materials. The simulations are performed primarily on
CCAST’s Thunder cluster using the open-source LAMMPS software package, allowing for computationally-intensive modeling of complex material behaviors at the molecular level.
References
[1] Y. Liao, Z. Li, Fatima, and W. Xia, “Size-dependent structural behaviors of crumpled graphene sheets,” Carbon 174, 148 (2021).
[2] W. Xia, F. Vargas-Lara, S. Keten, J. F. Douglas, “Structure and dynamics of a graphene melt,” ACS Nano 12, 5427 (2018).