화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.104, 71-81, 1995
Intermolecular Potential for Oxygen
Monte Carlo simulations for diatomic molecules were performed by using a site-site pair potential model together with a triplet potential. To reduce the computer time, an effective triplet potential is proposed. This potential expresses the effects of Axilrod-Teller three-body interactions on a pair of atoms, and is given as a simple function of density and the distance between the pair of atoms. The computer time for Monte Carlo simulations is almost equivalent to that of fluids with only the site-site pair potential. From comparisons of the Monte Carlo simulations and the experimental data of oxygen, the potential parameters are determined.