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ABSTRACT In our work, we employed molecular dynamics and Monte Carlo (MC) simulations to investigate the supercritical phase of carbon dioxide near its critical point. Three systems have been studied. The pure carbon dioxide, mixture methane + carbon dioxide at infinite dilution of supercritical carbon dioxide and water + carbon dioxide at infinite dilution of supercritical carbon dioxide. The usage of molecular simulation methods in supercritical region gave us a distinct advantage of knowing the microstructure of the systems in a qualitative and quantitative way. The Kirkwood-Buff theory, which predicts the influence of the solvent on the solute, enabled us to predict thermodynamic properties of supercritical phase and compare them with experimental values. We have examined the density effect on structure of the pure carbon dioxide and its solutions along its critical isotherm 4 K above its critical point. We focused our research and we present results for two basic sections, A. Equilibrium and transport properties, namely Volumetric properties; Average configurational energy; Isothermal compressibility; Diffusivity; and the Isochoric heat capacity B. Solution structures at infinite solutions, namely Radial distribution function; and Coordination number We discuss the outcomes based on the density inhomogeneities of the solvent and critical fluctuations, which are maximised at the critical point. We found that the iiiPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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