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• W2133740083 abstract "Abstract A Monte Carlo scheme is presented which is designed to provide a convenient mechanism to model accurately the internal molecular structure of liquid crystalline molecules. The technique stores atomic positions in terms of bond lengths, bond angles and dihedral angles within a Z-matrix, and the Monte Carlo scheme involves generating trial configurations from changes to the Z-matrix using the MM2 molecular mechanics potential to describe energy changes between different molecular conformations. The technique is applied to the liquid crystal molecule 4-n-pentyl-4′-cyanobiphenyl (5CB), and results are presented for the conformational populations and dihedral angle distributions of 5CB in the gas phase at 300 K. The effect of a nematic mean field on the distribution of molecular conformations is also examined via the addition of a conformation-dependent potential of mean torque to the internal energy." @default.
• W2133740083 created "2016-06-24" @default.
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• W2133740083 date "1996-09-01" @default.
• W2133740083 modified "2023-09-23" @default.
• W2133740083 title "Molecular modelling of liquid crystal systems: An internal coordinate Monte Carlo approach" @default.
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• W2133740083 doi "https://doi.org/10.1080/02678299608032852" @default.
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