0188502 - UMCH-V 20010280 RIV NL eng J - Journal Article
Čapková, P. - Trchová, M. - Hlídek, P. - Schenk, H. - Ilavský, Michal
Phase transitions in molecular crystal 4,4'-bis(6-hydroxy-1-hexyloxy)biphenyl studied by molecular dynamics simulations and IR spectroscopy.
Journal of Molecular Structure. Roč. 559, 1-3 (2001), s. 209-217. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA AV ČR IAA4112901; GA AV ČR KSK2050602
Grant - others:GA UK(XC) 37/97/B; GA UK(XC) 46/98/B
Institutional research plan: CEZ:AV0Z4050913
Keywords : phase transition * molecular crystal * molecular dynamics
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.907, year: 2001

Molecular dynamics simulations in an NPT ensemble combined with temperature dependent IR spectroscopic measurements were used to study the phase transitions in a molecular crystal of a mesogenic diol - 4,4'-bis(6-hydroxy-1-hexyloxy)biphenyl(D). A molecule of D consists of two distinct parts: a stiff biphenyl group and two flexible (CH₂)₆OH chains. The potential energy was calculated using the pcff_300 force field in Cerius² modelling environment.
Permanent Link: http://hdl.handle.net/11104/0002538