A molecular dynamics study of an incommensurate modulation compound: 4,4 '-dichlorobiphenyl sulphone
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 normal-incommensurate phase transition. The incommensurate modulation is found to originate from large-scale fluctuations in the displacements of the molecules.
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Record created on 2006-03-07, modified on 2016-08-08