A Molecular Dynamics Study of an Incommensurate Modulation Compound: 4, 4′-Dichlorobiphenyl Sulphone

Abstract

A molecular dynamics simulation of 4, 4 -dichlorobiphenyl sulfone was carried out in order to study the phase transition from a normal to incommensurate modulated phase observed experimentally. Agreements of simulated and experimental diffraction patterns and lattice constants indicates that the simulation is able to well reproduce the normalincommensurate phase transition. The incommensurate modulation is found to originate from large-scale fluctuations in the displacements of the molecules.