Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
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 0021-9606Full text not available from this repository.
Official URL: http://dx.doi.org/10.1063/1.1475747
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|
|Date:||1 June 2002|
|Number of Pages:||9|
|Page Range:||pp. 9422-9430|
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