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Simulations were organised in cycles, each cycle consisting of 100000 attempts to displace or rotate a randomly chosen molecule. A variable spherical cut-off radius, equal to half the box length was used and long-range corrections were recalculated after each move. Acceptance ratio of all trial moves was adjusted to 40%. In each run, more than 107 Monte Carlo configurations were generated to reach equilibrium and the structural and thermodynamic properties were obtained from the following 200 x 106 MC moves. We have studied three systems, ethane, fluoroform and carbon dioxide. Details about the potential are given in results section. The main program is given in appendix. In all MD simulations, a spherical cut-off equal to the half of the simulation boxed is used. A time step of 2 femtosecond is used in leapfrog verlet algorithm with Berendsen thermostat (Allen and Tildsley, 1989). A time period equals to 0.5 nanoseconds is used for equilibration and 1.5 ns for production.We have studied three systems, pure carbon dioxide, mixture of methane + carbon dioxide at infinite dilution and water + carbon dioxide at infinite dilution. All simulations were performed at temperature 308.15 K (Tr=1.02) in NVT ensemble. When in the text we refer to solvent, we mean carbon dioxide except when we state differently and when we refer to solute either to methane or to water. The methane molecule was represented by OPLS-AA potential model and water by TIP3 model (see section 4.4.3 and 4.4.4). The main program is given in appendix. Rigid molecules are being used in the simulations. The geometries of water molecule is the same with H-O bond distance of 0.9572Å and H-O-H bond angles of 104.52o. The methane molecule has tetrahedral symmetry, with C-H bond lengths of 1.090 Å and H-C-H bond angles of 104.47o. 90PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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