Investigation of anisotropic thermal conductivity of uniaxial and biaxial Gay–Berne particles with molecular dynamics simulation

Abstract

In this study, we investigated uniaxial and biaxial Gay–Berne (GB) particles with the help of the molecular dynamics (MD) simulation. Anisotropic thermal conductivities of the uniaxial and biaxial GB liquid crystal molecules were calculated both in the random molecular orientation and in the molecular orientations of 0°, 45° and 90° using the Müller-Plathe method. In the uniaxial molecules, it was found that the thermal conductivity ratios between the parallel and perpendicular components for the smectic and nematic phases are about 2.2:1 and 2.8:1, respectively. As for biaxial molecules, these ratios between the parallel and perpendicular components of molecules for the smectic and nematic phases are about 3.9:1 and 3.8:1, respectively.

Keywords:

• liquid crystal molecules
• molecular dynamics simulation
• Müller-Plathe method
• thermal conductivity