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words the structure of carbon dioxide is very important in any solvation at supercritical conditions. The density augmentation or depletion is not caused by the solute, but rather it is due to the pre-existing densities inhomogenities in the pure solvent. The solute only shows a preference to dissolve in a high density region or low density region. Furthermore, this apparently ‘universal’ behaviour is observed also for diffusion coefficients. The diffusion coefficient of methane in the supercritical carbon dioxide drops abruptly to zero, the same as in the case of water. Furthermore, this drop happens around the same density. We noted that the density where this is observed coincides with that where fluctuations in local density obtain their maximum value. We suggest that the rapid movement of CO2 around a solute molecule is the driving force for zero values of diffusion coefficients. The rapid movement of solvent molecules around a solute restricts the motion of the solute and gives zero values of solute diffusion coefficients. It can be concluded that the nature of the solvent is crucial in any observed pure or solvation property. This nature is yet not well understood and is still a matter of debate. We believe the preference of the solute to move in a high density region or low density region and the high density fluctuations near the critical point are most likely responsible for any peculiarities in pure or solvation properties. To date little work has been done about the instantaneous environment of a solute molecule in a supercritical fluid. This will help us to understand a second key characteristic of supercritical nature not their fluctuation in space but their fluctuation with time. This is an important factor for reaction dynamics in solvent-influenced chemical reactions. At the present time, the principal source of information on the instantaneous structure 145PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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