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Table 4-7: Model parameters of TIP3 model. model Atom Sigma Å Epsilon Kcal/mol 0.0000 0.1521 Charge e 0.417 e -0.834 e 4.4.4 Methane During the last two decades, the properties of fluid methane have been studied by several groups using various experimental and theoretical techniques. The reason for this long-lasting interest is that methane is the major constituent of natural gas. Note that natural gas is one of the most promising fuels in reducing carbon dioxide emissions. Further, it is much cheaper and environmental friendly than petroleum- based fuels. Methane is one of the simplest polyatomic molecules. Its spherical symmetry allows it to be modelled as a single site molecule with more accuracy than almost any other polyatomic molecule. Modelled as a single site molecule the majority of potentials for methane are based Lennard Jones potentials. The OPLS-UA potential proposed by Jorgensen (Jorgensen et al., 1984) is the one widely is in use. An alternative generic effective pair potential is given by the Bunckingham (Martin and Siepmann, 1998) potential, but it is not easily compatible with Lennard-Jones in case of mixture simulations. Table 4-8: Model parameters of OPLS-AA model. model Atom Sigma Å Epsilon Kcal/mol 0.0300 0.0660 Charge e -0.24 e 0.06 e 59 TIP3 H 0 O 3.151 OPLS-AA H 2.500 C 3.500 The most common used potential is the all-atom (AA) five-centre semi empirical Lennard–Jones (LJ) potentials, with or without electrostatic interactions, proposed by Jorgensen et al. (Jorgensen et al., 1996) and Murad–Gubbins (MG) (Quirke and Gubbins, 1996), provide the most accurate description of the liquid compared with other site–site potentials (Skarmoutsos et al., 2005). The OPLS-AAPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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