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7.3.3 Molecular Dynamics vs Monte Carlo Despite the great validity of MC and MD, during Monte Carlo simulation near the critical point, we did come across an unexpected situation, at low densities. The Monte Carlo method does not properly predict the configurational energy of the system, despite the fact that the molecular dynamics results agrees well with the experimental ones. As we have justified that, the molecular potential we used is adequate to describe the CO2 in the supercritical region, so the inadequacy belongs to the Monte Carlo method. Despite the identical procedure (system set up, representation of molecules, periodic boundaries conditions, long range corrections) the potential energy of the system, which calculated through molecular dynamics, agrees well with experimental, but Monte Carlo does not. In view of the importance of these methods, there has been surprisingly little research carried out comparing their efficiencies (Jorgensen and Tirado-Rives, 1996). Another fact is that the discrepancy of Monte Carlo and molecular dynamics can not be attributed to long range interactions of the model. As the research group (Kettler et al., 2002) of Kettler studied the effect the of long range corrections on the EPM2 molecular potential and they concluded that their effect is not important, their findings are in accordance with our opinion as CO2 lacks of strong electrostatic interactions. The procedure which has been used to build up the initial configuration described in the section 6.2 .We present the evaluation of the configurational energy with the progress of the Monte Carlo (successive steps) at the lowest density =37.94 Kg/m3 in Figure 7-5. In order to investigate this peculiar effect we used the last configuration produced through the Monte Carlo simulation to start a molecular dynamics simulation and we left the system to equilibrate. After the equilibration, the system ends up with a different configurational energy. 102PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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