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Computer-assisted molecular modeling of cholesteric helix induced by chiral dopant in nematic phase

We present a microscopic analysis of origin of a helix in the nematic solvent with a dissolved chiral dopant. Obtained equations connect the helical pitch and helical twisting power of the chiral dopant with the twist angle of molecular long axes in the induced cholesteric liquid crystalline phase. Twist angle was obtained from results of computer modeling of intermolecular interactions in an ensemble of molecules of nematic solvent surrounding chiral dopant molecule. Results of calculations by the proposed method for the row of chiral dopants in two nematic solvents, N-(4-methoxybenzylidene)-4'- butylaniline (MBBA) and 4-pentyl-4'-cyanobiphenyle (5CB) are in good agreement with experimental data.