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Molecular modeling annual

, Volume 8, Issue 5, pp 150–155 | Cite as

Molecular dynamics and IR spectroscopy in investigation of phase transitions in molecular crystal 4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl

  • Pavla Čapková
  • Václav Bittner
  • Miroslava Trchová
  • Michal Ilavský
Original Paper

Abstract.

Molecular dynamics (MD) simulations combined with temperature-dependent IR spectroscopic measurements were used to study phase transitions in molecular crystals of the mesogenic diol 4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl. DSC measurements revealed four phase transitions in this molecular crystal at ∼327.1 K, 389.8 K, 419.1 K and 431.9 K. Analysis of the dynamic trajectories at temperatures of 300 K, 360 K, 400 K and 480 K revealed changes in conformation of the mesogenic diol molecules and consequently changes in crystal packing and crystal structure in the temperature range 300–480 K and enabled us to understand the mechanism of the phase transitions.

Keywords. Phase transitions Molecular crystals Molecular dynamics Infrared spectroscopy Mesogenic diol 

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Copyright information

© Springer-Verlag 2002

Authors and Affiliations

  • Pavla Čapková
    • 1
  • Václav Bittner
    • 1
  • Miroslava Trchová
    • 1
  • Michal Ilavský
    • 1
  1. 1.Faculty of Mathematics and Physics, Charles University Prague, Ke Karlovu 3, 12116 Prague 2, Czech Republic E-mail: capkova@karlov.mff.cuni.czCZ

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