Theoretically informed coarse grain simulations of polymeric systems

Abstract

A Monte Carlo formalism for the study of polymeric melts is described. The model is particle-based, but the interaction is derived from a local density functional that appears in the field-based model. The method enables Monte Carlo simulations in the nVT, nPT, semigrandcanonical and Gibbs ensembles, and direct calculation of free energies. The approach is illustrated in the context of two examples. In the first, we consider the phase separation of a binary homopolymer blend and present results for the phase diagram and the critical point. In the second, we address the microphase separation of a symmetric diblock copolymer, examine the distribution of local stresses in lamellae, and determine the order-disorder transition temperature.