Simulation of rotational isomeric state models for polypropylene melts on a high coordination lattice

Recently the rotational isomeric state (RIS) model for unperturbed polymers has been combined with potential energy functions designed for the description of the interaction of pairs of molecules for the Monte Carlo simulation of coarse-grained representations of the chains on a high coordination lattice, under conditions where individual snapshots can be "reverse mapped" back to continuous space, with all atoms presented. This method, which was originally devised for RIS chains with interdependent bonds subject to symmetric potential energy functions, has been extensively applied to the conformation, energetics, structure, and dynamics of melts, free-standing thin films, and fibers, as well as the cohesion of two films of polyethylene (PE) chains. Later, the latter technique has been extended to handle vinyl polymers of desired stereochemistry and stereochemical sequence, with application to polypropylene (PP) chains. Here, a brief summary of previous simulations of the properties of PP chains will be made along with a general review of the simulation method.