Molecular dynamics investigations of modulated phases in organic materials

• Published in: Acta Crystallographica Section A (ISSN: 0108-7673), vol. 61, p. 19-27
• Publication date: 2005

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.

Note: Part 1 881KD Times Cited:0 Cited References Count:62

Keywords: incommensurate crystal phases ; hydrogen-bonded crystals ; consistent force-field ; alkyl functional-group ; 4'-dichlorobiphenyl sulfone ; computer experiments ; alkane molecules ; classical fluids ; simulations ; transition

Reference

• LCR-ARTICLE-2005-001
• doi:NA
• View record in Web of Science

• URL: http://journals.iucr.org/a/issues/2005/01/00/pd5020/index.html

Record created on 2006-03-07, modified on 2012-03-21