Investigation of Thermal Conductivity of Diatomic Liquid by Molecular Dynamics Method

In this paper the effect of molecular structure on thermal conductivity of diatomic liquid is analyzed by the Molecular Dynamics (MD) Method. Five liquids such as O₂, CO, CS₂, Cl₂ and Br₂ are assumed and 2 center Lennard-Jones (2 CLJ) potential is used for these molecules. First, simulations are performed at various combinations of density and temperature and Equation of State (EOS) of each liquid is obtained by using these results. Using the equations critical temperature and density of each liquid is obtained. Thermal conductivities of these liquids at the corresponding state based on each critical temperature and density (T=0.7T _cr and ρ=2.24ρ_cr) are simulated and the results are compared with experimental results. Moreover, these results are reduced based on m, ρ_cr and T_cr and compared with each other. The reduced thermal conductivity increases as the elongation of molecule increases.