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Finally, third part presents the results. In chapter seven, we verify our Monte Carlo program. In the same chapter we accommodate also a discussion about the efficiency of molecular dynamics and Monte Carlo in the supercritical region. In chapter eight, we examine the dependence of solvent structure on solvent conditions. We show how solvent structures changes with density of CO2 close to the critical isotherm and we explore the solvent structure on its thermodynamic properties. We examined the solvent structure on isothermal compressibility, isochoric heat capacity and diffusivity. In chapter nine, we explore the structure of infinitely diluted solutes in supercritical carbon dioxide. The water and methane have been chosen to play the role of solutes. Using the Kirkwood-Buff theory, the solution microenvironment of these solutes is predicted from the structure of solute molecule and the solvent conditions. The predictions are verified by against experimental data. Further, we address the effect of the addition of methane or water on the thermodynamic properties of the infinite diluted mixture. We compare the thermodynamics properties with those of pure carbon dioxide at chapter eight. Finally, in chapter ten, we summarize conclusions of previous chapters. We outline a theory explaining the supercritical nature of solution. We also discuss future research opportunities. 5PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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