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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just emerging. Research in this field has been particularly active in the last decade of the 20th century, because the special properties of SCFs make them attractive solvents for modern synthetic chemistry. Moreover, these processes also promise economic and environmental effects. The prerequisites for this success however, are a sound knowledge of physico-chemical properties, phenomena in supercritical mixtures and the availability of chemical engineering data. This requires an effective exchange of knowledge between a large number of branches of science. Werner summarises in a review the recent advances with supercritical fluids which cover the advances in a large number of branches of science (Hauthal, 2001). 48 10 9 8 7 6 5 4 3 2 1 0 H2S CO2 C2H4 CH4 C2H6 C3H6 CH3OH CH3CH2OH CH3CH2CH2OH H2 C3H8 C4H10 400 C5H12 C6H14 500 0 100 200 Tc(C) 300 600 Figure 4-2: The critical points of selected solvents in table 4-1. 4.2 SUPERCRITICAL FLUID PROPERTIES Using supercritical fluids, such as supercritical carbon dioxide, as a reaction medium has gained considerable attention in recent years, due to the environmental benefits and to the favourable processing conditions. These benefits are due to in part to the increased diffusivity, lowered viscosity, and enhanced mass transfer, as compared to traditional organic liquids solvents. However, chemical reactions are expected to behave differently in supercritical fluids than in the gas or in traditional Pc (MPa)

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