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is computer simulations. We believe an important aspect that has to be studied along a supercritical isotherm with pressure is the size a cavitations or clusters with time. On the basis of our study, one can now imagine a general mechanism of a solution chemical reaction from a microscopic point of view. The solution-chemical reaction is viewed as a passage of a solute molecule over the solute potential-energy barrier, accompanied by solvent influence. The solvent, in general, play three distinct roles. First, some solvent molecules themselves become involved in the rearrangement of molecules around the solute providing clustering or depletion environment. In turn, they can modify the solute electronic state through electrostatic, exchange, polarization, and dispersion interactions and deform the solute potential- energy surface. Such a modification should influence the potential-energy barrier itself along the reaction coordinate but also the properties of transition state. Second, the interaction energy between the solute and solvent molecules sometimes induces a considerable configurational change of the solute molecule and results in another stabler configuration by reflecting the energetic balance between the solute potential and the solute-solvent interaction energy as we have seen for cases of isothermal heat capacity. Third, the reaction energy required to surmount the potential-energy barrier should be supplied from the surrounding solvent molecules through the solvent energy fluctuation. The solvent-solvent and the solute-solvent interactions should play such roles as the energy source of supply. We can conclude that new parameters have to be introduced to describe the structure of supercritical phase. The local pressure around a solute with time is one of them, it will help us to explain many reaction phenomena. Alternatively, we have to realize that there is local-bulk anisotropy in pressure which is an important key in any 146PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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