Germano, G;
Allen, MP;
Masters, AJ;
(2002)
Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques.
Journal of Chemical Physics
, 116
(21)
pp. 9422-9430.
10.1063/1.1475747.
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Abstract
We present a molecular simulation method that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal by sampling the torque density. A simulation of an untwisted system in periodic boundary conditions gives the product K2q; a further simulation with a uniform twist applied provides enough information to separately determine the two factors. We test our new method for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis. We also present a thermodynamic perturbation theory analysis valid in the limit of weak chirality.
| Type: | Article |
|---|---|
| Title: | Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.1475747 |
| Publisher version: | http://dx.doi.org/10.1063/1.1475747 |
| Language: | English |
| Additional information: | Reprinted with permission from Germano, G; Allen, MP; Masters, AJ; (2002) Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques. Journal of Chemical Physics, 116 (21) pp. 9422-9430. 10.1063/1.1475747. Copyright 2002, American Institute of Physics. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1407465 |
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