Thermodynamic and transport properties of cyclohexane computed by molecular dynamics with use of a six-center Lennard-Jones potential

Abstract

A six-center Lennard-Jones potential is proposed for cyclohexane and tested by molecular dynamics (MD) calculations. The thermodynamic and transport properties of experimental C6H12 in liquid and solid states were reproduced in acceptable approximation. In particular, the phase transition to the high-temperature rotator phase is correctly predicted by the MD calculation, though an amorphous phase rather than a crystalline one was studied. The following properties have been investigated in detail: Radial pair correlation function and pressure, self-diffusion, shear-viscosity, and thermal conduction coefficient, furthermore, the first two reorientational correlation functions of three vectors coinciding with different symmetry axis of the molecule. The latter functions allowed valuable insight into the rotational behavior of the occurring liquid and solid phases.