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Beyond the simple united atom approaches, there are three potential models designed to fit the properties of CO2: a 2-point, a 3-point model and 5-point model. The “two- center Lennard-Jones quadrapole” model developed by Möller and Fischer (Moller and Fischer, 1994) fits empirical saturation data to two Lennard-Jones sites and a quadraupole. The model of Möller and Fischer was used by Colina et al (Colina et al., 2003) to describe the thermal properties of supercritical carbon dioxide, except in the extend critical region. The Murthy (Murthy et al., 1983) potential was used by Iwai group (Higashi et al., 2000) to describe the density dependence of structure of supercritical carbon dioxide along an isotherm. The 5-point model of Murthy, O’Shea and McDonald (Maillet et al., 1998; Murthy et al., 1983) uses three Lennard-Jones sites and five Coulombic sites along the molecular axis. The “elementary physical model” (EPM) of Harris and Yung (Harris and Yung, 1995) simplifies the 5-point model by using three Lennard-Jones sites each with a Coulombic charge. The EPM was optimized to get the correct pressure at 239 K, and it has a gas phase quadrapole of 4.3 × 10−26 statcoulomb cm2 near the experimental value of 4.1 × 10−26 statcoulomb cm2. The model is designed to be either completely rigid or have a flexible bond. The rigid EPM fits the critical point within 3%. Harris and Yung rescaled the EPM using corresponding states theory to obtain a model (EPM2) that matched the critical properties of CO2. EPM and EPM2 use a combination Lennard Jones site and point charge at each atom centre. Table 4-4: Parameters for EPM2 and EPM model model EPM2 EPM Atom Sigma Å C 2.757 O 3.033 C 2.785 O 3.064 Epsilon Kcal/mol 0.0559 0.1600 0.0576 0.1649 Charge e +0.6512 e -0.3256 e +0.6645 e -0.3322 e 55PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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