화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.127, No.1-2, 71-81, 1997
Investigation and Improvement of Equations of State for Lennard-Jones Fluid
In this paper, the performance of three perturbation-theory-based equations of state (EOSs) for the Lennard-Jones (L-J) fluid (Cotterman et al., AIChE J., 32 (1986) 1787; Morris et al., Fluid Phase Equilibria, 32 (1987) 103; Song et al., Ind. Eng. Chem. Res., 33 (1994) 1047) are compared with two modified 33-parameter BWR EOS (Nicolas et al., Mel. Phys., 37 (1979) 1429; Johnson et al., Mel. Phys., 78 (1993) 591) and with plenty of existing computer simulation data. The results show that the performance of Nicolas et al.’s and Johnson et al.’s EOSs is nearly the same for the good representation of the pressure and the internal energy of L-J fluid. Both Cotterman et al.’s and Morris et al.’s EOSs can represent the thermodynamic properties of L-J fluid with fair accuracy and the former is superior to the latter. The hard sphere contribution of the internal energy should be taken into account, because the hard sphere is not rigorously hard. Considering the accuracy and the simplicity, Cotterman et al.’s EOS is recommendable for the representation of the perturbed L-J term in the perturbation theory. Song et al.’s EOS is the simplest but not very accurate for the representation of the thermodynamic properties of the L-J fluid. To improve the accuracy of the Cotterman et al.’s EOS, the parameters are optimized again by using plenty of computer simulation data, and the performance of the revisited Cotterman et al.’s EOS is comparable with the two 33-parameter BWR EOS.