A molecular simulation model that yields simultaneously the equilibrium pitch wave number q and the twist elastic constant K2 of a chiral nematic liquid crystal was presented. The simulation of an untwisted system in periodic boundary conditions resulted in the product K2q. The method was tested for a model potential, comparing the results with K2q from a thermodynamic integration route, and with K2 from an order fluctuation analysis.
Guido Germano, Michael P Allen, Andrew J Masters
Journal of Chemical Physics, (116)21, 9422–9430.
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