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Updated: Sep 30, 2026

High-Contrast and Fast Photorheological Switching of a Twist-Bend Nematic Liquid Crystal
Published on: October 31, 2019
Molecular dynamics and IR spectroscopy in investigation of phase transitions in molecular crystal
Pavla Capková1, Václav Bittner, Miroslava Trchová
1Faculty of Mathematics and Physics, Charles University Prague, Ke Karlovu 3, 12116 Prague 2, Czech Republic. capkova@karlov.mff.cuni.cz
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 approximately 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.
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