Molecular dynamics investigations of modulated phases in organic materials.

Pan Y; Chapuis G

doi:10.1107/S010876730402598X

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Journal article

Molecular dynamics investigations of modulated phases in organic materials.

Pan Y Ecole Polytechnique Fédérale de Lausanne Laboratoire de Cristallographie, BSP, 1015 Lausanne, EPFL, Switzerland. yuansheng.pan@epfl.ch
Chapuis G

2004-12-23

Published in:

Acta crystallographica. Section A, Foundations of crystallography. - 2005

English In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reproduce modulated phases that have been measured by diffraction. Mechanisms of incommensurate modulation are revealed from the simulations. Details of the structures relating to the origins and mechanisms giving rise to the formation of modulated phases are presented.

Language

English

Open access status

green

Identifiers

DOI 10.1107/S010876730402598X
PMID 15613750

Persistent URL

https://sonar.ch/global/documents/278976

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