Reproducing morphologies of disorderly self-assembling planar molecules with static and dynamic simulation methods by matching density

Monte Carlo and molecular dynamics simulations are the two main numerical approaches to modeling molecular self-assembly and ordering. Conceptually, however, each method explores different paths through the thermodynamic landscape. Molecular dynamics depends on the position and momentum terms. Monte Carlo is a static set, and thus the momentum term is replaced with an energy term that is dependent on the volume and entropy. Until now, it was …