Computer simulation of biphenyl-phenyl ester liquid crystals

Citation
M. Yoshida et al., Computer simulation of biphenyl-phenyl ester liquid crystals, MOLEC CRYST, 365, 2001, pp. 1769-1782
Citations number
7
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Volume
365
Year of publication
2001
Pages
1769 - 1782
Database
ISI
SICI code
Abstract
Molecular orbital (MO) calculation and molecular dynamics (MID) simulation were carried out for a set of smectic liquid crystalline molecules, 8O-O8 ( 4-octyloxyphenyl-4 ' -octyloxybiphenyl-4-carboxylate) and 8O-8 (4-octylphen yl-4 ' -octyloxybiphenyl-4-carboxylate), to understand the molecular origin of different crystalline structure formation and to predict their conforma tional property in liquid crystalline phases, The results of MO and MD anal yses indicate that the structure of 8O-O8 and 8O-8 in crystalline phase is essentially determined by intramolecular interactions and the experimentall y observed structure is chosen as a consequence of intermolecular packing c onstraints. This paper also reports the first application of two-molecular ab-initio calculation to liquid crystalline systems.