0188502 - UMCH-V 20010280 RIV NL eng J - Článek v odborném periodiku
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
Grant CEP: GA AV ČR IAA4112901; GA AV ČR KSK2050602
Grant ostatní: GA UK(XC) 37/97/B; GA UK(XC) 46/98/B
Výzkumný záměr: CEZ:AV0Z4050913
Klíčová slova: phase transition * molecular crystal * molecular dynamics
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 0.907, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0002538