Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data has been obtained for a series of temperatures in the nematic phase. The rotational viscosity co-efficient, γ1, has been calculated using the angular velocity correlation function of the nematic director, n, the mean squared diffusion of n and statistical mechanical methods based on the rotational diffusion co-efficient. We find good agreement between the first two methods and experimental values.
- molecular dynamics
- rotational viscosity
- rotational viscosity measurements
- liquid crystal
Cheung, D., Clark, S. J., & Wilson, M. R. (2002). Calculation of the rotational viscosity of a nematic liquid crystal. Chemical Physics Letters, 356(1-2), 140-146. https://doi.org/10.1016/S0009-2614(02)00380-9