Comparison of explicit atom, united atom, and coarse-grained simulations of poly(methyl methacrylate)

Abstract

We evaluate explicit atom, united atom, and coarse-grained force fields for molecular dynamics simulation of poly(methyl methacrylate) (PMMA) by comparison to structural and dynamic neutron scattering data. The coarse-grained force field is assigned based on output of the united atom simulation, for which we use an existing force field. The atomic structure of PMMA requires the use of two types of coarse-grained beads, one representing the backbone part of the repeat unit and the other representing the side group. The explicit atom description more closely resembles dynamic experimental data than the united atom description, although the latter provides a reasonable approximation. The coarse-grained description provides structural and dynamic properties in agreement with the united atom description on which it is based, while allowing extension of the time trajectory of the simulation.