Molecular dynamics simulations of a flexible molecule in a liquid crystalline solvent

Molecular dynamics simulations of a hexane molecule in isotropic, nematic, and smectic phases are reported. The interactions between the solvent molecules is modeled using the Gay–Berne potential and the hexane–solvent potential is modeled as an explicit site–site interaction. The conformational distributions are reported of the hexane molecule at a fixed temperature but at different densities in isotropic, nematic, and smectic phases, and these are compared with the results from Monte Carlo simulations on an isolated molecule at the same temperature. The positions and orientations of the hexane molecule at each time step in the molecular dynamics simulations are used to calculate interproton dipolar coupling constants. These data are used to test the mean field models which have been applied with dipolar couplings obtained previously from nuclear magnetic resonance (NMR) experiments to yield conformational distributions.