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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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CV of a mixed fluid depends mainly on its composition and intermolecular interactions. At a fixed composition, CV should depend mainly on the intermolecular interaction. CV has a weak divergence at the critical point, which implies that is connected with the first and second solvation shell (radial distribution function) instead of the tail, as it is the case with isothermal compressibility. In other words these means that the isochoric heat capacity is related to structure of the molecules in short distance around it compare to molecules at long distance. Furthermore, CV of pure components or mixtures is nearly independent of pressure in high pressure region, indicating that the intermolecular interaction is not sensitive to pressure as the fluid is far from the critical region of the mixed fluids. In the critical region, the Cv depends on pressure and is sensitive to composition because of the nature of the supercritical phase. 50 45 40 35 30 25 20 50 45 40 35 30 25 20 0 2 4 6 8 10 12 0 2 4 6 8 10 12 P(MPa) Figure 9-6Dependence of Cv on pressure for pure CO2, CH4-CO2 and H2O-CO2 systems (0.1mol% mol) at 308.15K 141 Cv(CO2-H2O) Cv (CO2-CH4) Cv CO2 Cv(KJ/mol) Cv(kJ/mol)

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