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research article
A molecular dynamics study of an incommensurate modulation compound: 4,4 '-dichlorobiphenyl sulphone
2004
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.
Type
research article
Authors
Publication date
2004
Published in
Volume
305
Issue
1
Start page
53
End page
56
Note
Times Cited: 0 Article English Cited References Count: 14 842tu
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
March 7, 2006
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