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Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
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UNSPECIFIED. (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. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.1475747
Abstract
We present a molecular simulation method that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K-2 of a chiral nematic liquid crystal by sampling the torque density. A simulation of an untwisted system in periodic boundary conditions gives the product K(2)q; 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 K(2)q from a thermodynamic integration route, and with K-2 from an order fluctuation analysis. We also present a thermodynamic perturbation theory analysis valid in the limit of weak chirality. (C) 2002 American Institute of Physics.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS |
| Publisher: | AMER INST PHYSICS |
| ISSN: | 0021-9606 |
| Date: | 1 June 2002 |
| Volume: | 116 |
| Number: | 21 |
| Number of Pages: | 9 |
| Page Range: | pp. 9422-9430 |
| Identification Number: | 10.1063/1.1475747 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/10955 |
Data sourced from Thomson Reuters' Web of Knowledge
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