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costly and secondly because our final aim is to simulate the carbon dioxide. Historically CO2 was treated as a nonpolar solvent, primarily because of its low dielectric constant and zero molecular dipole moment. Further, the reaction field method has been used by Harris and Young group for EPM2 studies (Harris and Yung, 1995). The reliability of our Monte Carlo code for those systems was tested successfully. The calculated configurational energy from the present Monte Carlo simulation is compared with the literature values from Song and Maroncelli in Figure 7-1 and Figure 7-2 for fluoroform and ethane, respectively. Figure 7-1: Dependence of residual potential energy with pressure along an isotherm (T=310K) for fluoroform (Tc=299.1K). Comparison between simulated literature values (Ulit) and simulated values (Usim). The simulation was performed very close to the critical point for both of the components. However, the agreement is better for the ethane. We have expected that as ethane molecule is an apolar molecule without any electrostatic interactions near critical pressures. The small discrepancy observed for fluoroform near critical pressures can be attributed to the dominant role of the electrostatic interactions, which the reaction field method underestimates. The discrepancy is not posing any risk on 96PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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