A Monte Carlo Simulation for the Helix Structure of Isotactic Poly (methyl methacrylate) Oligomer Models

Abstract

A Monte Carlo (MC) simulation has been performed on the molecular conformation of isotactic poly (methyl methacrylate) (it-PMMA). The (5/1) helix conformation overcomes a potential barrier and transforms to- (13/1) helix conformation, in good agreement with the (10/1) helix structure determined by X-ray analysis. The MC calculation results clarified the structural factors that it-PMMA (10/1) helix has a twofold rotation axis perpendicular to helix axis.