%0 Journal Article
%@ 0021-9606
%A Germano, G
%A Allen, MP
%A Masters, AJ
%D 2002
%F discovery:1407465
%J Journal of Chemical Physics
%N 21
%P 9422-9430
%T Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques
%U https://discovery.ucl.ac.uk/id/eprint/1407465/
%V 116
%X 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.
%Z 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.