MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION

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MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION ( molecular-simulation-studies-insupercritical-region )

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4 SUPERCRITICAL FLUIDS In the last decade, supercritical fluids more and more have been proved as environmentally benign media for chemical and related processes. Many new processes and products have been developed, using the inherent physical and chemical properties of supercritical fluids. We interested in 1. Determining the behaviour of pure SCF solvents, as such information provides a backdrop against which to understand solvation in these fluids. 2. Predicting solvation structure in SCFs, as these properties critically effect solute reaction, and 3. Examining how such SCF effects alter chemical reaction kinetics. 45

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