Molecular dynamics investigations of modulated phases in organic materials

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.


Published in:
Acta Crystallographica Section A, 61, 19-27
Year:
2005
ISSN:
0108-7673
Keywords:
Note:
Part 1 881KD Times Cited:0 Cited References Count:62
Other identifiers:
Laboratories:




 Record created 2006-03-07, last modified 2018-01-27

External links:
Download fulltextURL
Download fulltextn/a
Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)