Abstract:
Structural properties of liquid crystals, such as the order parameters and the orientational, radial, and direct correlation distribution functions of polar liquid crystals 4-n-heptyloxy-4'-n-cyanobiphenyl (7OCB) and 4-n-hexyloxy-benzylidene-4'-n-aminobenzonitrile (HBAB) have been calculated using a combination of numerical simulation and statistical mechanics methods. It has been shown that the calculated values of both the Frank elastic coefficients $K_i$ ($i$ = 1, 2, 3) corresponding to the splay, twist, and bend deformations and the flexoelectric coefficients $e_i$ ($i$ = 1, 3) agree with the experimental data for 7OCB. The calculated values of the same coefficients for HBAB have been published for the first time.