Abstract
The calculation of nematic order parameters within molecular simulations is discussed in the context of a realistic simulation of the nematogen trans-4-(trans-4-n-pentylcyclohexyl)-cyclohexylcarbonitrile (CCH5). The use of the inertia tensor, the molecular polarizability tensor and functional groups to define molecular ordering is discussed, and results are given for each of these approaches. Configurations from molecular dynamics simulations are used to determine conformationally averaged values for the molecular polarizability anisotropy of CCH5.
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