Structure, dynamics, and molecular properties of liquid crystal molecules and fragments from first-principles computer simulations performed on Cray T3D

C. J. Adam; S. J. Clark; Jason Crain

doi:10.1117/12.299963

1 February 1998 Structure, dynamics, and molecular properties of liquid crystal molecules and fragments from first-principles computer simulations performed on Cray T3D

C. J. Adam, S. J. Clark, Jason Crain

Author Affiliations +

Proceedings Volume 3318, Liquid Crystals: Physics, Technology, and Applications; (1998) https://doi.org/10.1117/12.299963
Event: Liquid Crystals, 1997, Zakopane, Poland

Abstract

We determine accurate molecular structures, dipole moments and intramolecular potentials for mesogenic fragments and liquid crystal molecules from quantum mechanical computer simulations performed on 256 nodes of a Cray T3D. We employ density functional theory and use ab initio pseudo potentials for the interaction between valence electrons and ions and the generalized gradient approximation to account for the many-body effects of exchange and correlation. Periodic boundary conditions are enforced so that the molecular electronic wavefunction can be expanded in terms of a plane wave basis set. We parameterize a torsional potential for rotation about the dihedral bond for the mesogenic fragment 2-2' difluorobiphenyl with full structural optimization and demonstrate the influence of conformation on the molecular dipole moment. We also calculate the dipole of the nematogen 4-4' pentyl cyanobiphenyl and various fragments.

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C. J. Adam, S. J. Clark, and Jason Crain "Structure, dynamics, and molecular properties of liquid crystal molecules and fragments from first-principles computer simulations performed on Cray T3D", Proc. SPIE 3318, Liquid Crystals: Physics, Technology, and Applications, (1 February 1998); https://doi.org/10.1117/12.299963

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