Atomistic Prediction of Nanomaterials: Introduction to Molecular Dynamics Simulation and a Case Study of Graphene Wettability.


In the past two decades, molecular dynamics (MD) simulation has been applied extensively as a powerful tool to quantitatively investigate the nanoscale phenomena in various research fields of fundamental sciences, medicine, and engineering [1], [2]. This successful development was mainly contributed to the rapidly growing computation power since the 1950s. One of the earliest works on MD simulation was reported by Alder et al. in 1957 on the dynamics of a hard sphere system consisting of several hundreds of particles [3]. The accurate prediction using MD when compared with experimental results in these early studies has led to the continuous development in the following decades. Since the 1980s, numerous MD applications have been evolved in the research on polymers, biopolymers, and proteins. In the mid- 1990s2000s, various literature related to MD can be found with applications including atomistic analysis of fracture mechanics and nanomaterials, e.g., carbon nanotubes and nanowires.

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