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model is choosen for this study as it is compatible with EPM2. Its parameters are given in Table 4-8. 4.5 SUPERCRITICAL FLUID KINETICS Chemical processes in SCFs can be controlled by a variety of factors, such as enhanced transport coefficients, increased reactant solubilities, facilitated separation, and strong “kinetic pressure” effect on the rate constants. For any given reaction, several aforementioned factors can be affecting the reaction rate simultaneously, which makes the analysis of chemical processes in SCFs rather involved. Therefore, it is important to study simple, well-defined reactions, where it is possible to isolate a few dominant factors influencing the reactivity. In this regard, the investigation of chemical equilibria in SCFs provides a particularly appealing area of research, since the values of the equilibrium constants are largely determined by the structural aspects of supercritical solvation. 60 Pc S L V Tc T Figure 4-5: Schematic illustration of regions of the phase diagram; near-critical regime (dark area); compressible-regime (light dark area); supercritical regime (slanted hatch)PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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