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to reproduce the critical point and the liquid-vapour coexistence curve of the real fluid using the Gibbs Ensemble Monte Carlo method. The model is a Lennard-Jones potential plus a Coulombic interaction (Song et al., 2002). The 2-site model of fluoroform has been used by Song and Maroncelli (Song and Maroncelli, 2003) to examine the role of electrostatic forces on density augmentation on supercritical fluoroform. Table 4-5: Model parameters of the 2-site model for CHF3 molecule. The distance between the 2 sites is 1.670 Å site 1 2 Sigma Å 3.500 3.500 Epsilon Kcal/mol 0.1699 0.1699 Charge e +0.275e +0.275e 4.4.2 Ethane After methane, ethane is the second-largest component of natural gas. Ethane is isolated on an industrial scale from natural gas, and as a by-product of petroleum refining. Ethane is of great interest in separation industry. Many molecular potential have been developed for ethane for different conditions, the most commonly used is the UA-OPLS model developed by Jorgensen et al (Jorgensen et al., 1984) and TraPPe model developed by Siepmann group (Martin and Siepmann, 1998). Ethane (CH3CH3) has a critical point (TC = 32.18°C, PC = 4.8718 MPa) close to fluoroform. To date all of the developed potentials have been tested across their ability to predict the critical point (Nath et al., 1998). The TraPPe model gives good agreement with experimental critical properties. The 2-site model parameters of the TraPPe model are given in the Table 4-6 Table 4-6: Model parameters of the 2-site model for CH3CH3 molecule. The distance between the 2 sites is 1.54 Å site 1 2 Sigma Å 3.750 3.750 Epsilon Kcal/mol e 0.1947 0 0.1947 0 Charge 57PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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