ATOMISTIC MODELING OF FERROELECTRIC LIQUID-CRYSTALS

Authors
PASCHEK D YAKOVENKO SY MURAVSKI AA GEIGER A
Citation
D. Paschek et al., ATOMISTIC MODELING OF FERROELECTRIC LIQUID-CRYSTALS, Ferroelectrics (Print), 212(1-4), 1998, pp. 45-53
Citations number
15
Categorie Soggetti
Physics, Condensed Matter","Material Science
Journal title
Ferroelectrics (Print) → ACNP
ISSN journal
00150193
Volume
212
Issue
1-4
Year of publication
1998
Pages
45 - 53
Database
ISI
SICI code
0015-0193(1998)212:1-4<45:AMOFL>2.0.ZU;2-I
Abstract
We have derived a detailed atomistic model for a-compound exhibiting t ypical molecular features of ferroelectric liquid crystalline substanc es. We show that common general purpose forcefields like CHARMm need t o be improved in order to reach an acceptable degree of accuracy. A ge nerally applicable route to derive forcefield parameters using ab init io me;hods is introduced. First results of molecular dynamics simulati ons of smectic phases are reported.