Molecular simulation of the intercrystalline phase of chain molecules

Off-lattice Monte Carlo simulations of the interphase between crystals for freely rotating chains are reported. Both conformational and topological spaces are sampled during a single simulation. The transition region between the crystal and the amorphous phase is characterized in terms of density, bond orientation order, and interfacial energy. The topology of the interphase is quantified in terms of loop and bridge chain populations, and the position of loop re-entry sites.