All-atom
molecular dynamics simulations were performed on 4-heptyl-4′-cyanobiphenyl
(7CB) to study the mechanism of heat conduction in this nematic liquid
crystal atomistically. To describe 7CB properly, the AMBER-type force
field was optimized for the dihedral parameter of biphenyl and the
Lennard-Jones parameters. The molecular dynamics calculation using
the optimized force field well reproduced the experimental values
of the isotropic-nematic phase transition temperature, density, and
anisotropy of the thermal conductivity. Furthermore, the contributions
of convection, intramolecular interaction, and intermolecular interaction
to the thermal conductivity were determined by performing thermal
conductivity decomposition analysis. According to the analysis, the
contributions of convection, bond stretching, and bond bending interactions
were higher in the direction parallel to the nematic director than
that perpendicular to the director, which is the origin of the anisotropy
in the nematic phase. This result indicates that the anisotropy is
caused by well-aligned covalent bonds and high mobility parallel to
the director. This quantitative description of the mechanism of heat
conduction of 7CB is foreseen to provide new insights toward designing
highly thermally conductive liquid-crystalline materials.