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liquid phase solvents (Clifford, 1999; Levert Sengers, 1998; Tucker and Maddox, 1998). If we are able to understand and accurately model this behaviour, then we may be able to increase reaction rates, enhance selectivity, and develop more efficient separation process. To gain insights into the reactions taking place in supercritical fluids, one should first know the characteristics of supercritical fluids. The key characteristics of supercritical fluids are the inhomogeneity in space and the fluctuation in time. It is believed; when a solute molecule with attractive solute–solvent interactions is placed in a supercritical fluid near the critical point, fluid solvent molecules quickly gather around the solute molecule due to solvent attractive interaction. The inhomogeneity thus caused in supercritical fluids is quite pronounced as compared with ordinary liquids. This process is often called ‘solvation’ or ‘clustering’. It is also called ‘density augmentation’ or ‘enhanced local composition’. The definitions of these terms are rather ambiguous. In our work, the attention is focused on the effect of these phenomena on the chemical reactions of the solute molecule. Therefore, the term “solvation” is better than clustering because clustering sometimes implies the gathering of an enormous number of solvent molecules around the solute molecule. When the term clustering is used in our study, it means the enhancement of solvent density within the first two or three solvation shells. Such a group of molecules consisting of a solute molecule and solvent molecules in the nearby solvation shells is called a cluster. Although the fluctuation in the solvation structure with time has attracted less attention (Kajimoto, 1999) so far, the coupling of such fluctuation with dynamic processes in supercritical fluids will be an attractive target of future research. 49PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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