The emergence of graphene and other sheet-like 2D nanomaterials offers great promise for advancing the multifunctional performance of next-generation materials and devices. Employing a multiscale modeling approach based on molecular dynamics (MD) simulation, Dr. Xia’s research group investigates size-dependent complex behaviors of crumpled 2D materials at a fundamental level. 

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.