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- W2124594821 abstract "In our work, we employed molecular dynamics and Monte Carlo (MC)simulations to investigate the supercritical phase of carbon dioxide near its criticalpoint. Three systems have been studied. The pure carbon dioxide, mixture methane +carbon dioxide at infinite dilution of supercritical carbon dioxide and water + carbondioxide at infinite dilution of supercritical carbon dioxide. The usage of molecularsimulation methods in supercritical region gave us a distinct advantage of knowingthe microstructure of the systems in a qualitative and quantitative way. TheKirkwood-Buff theory, which predicts the influence of the solvent on the solute,enabled us to predict thermodynamic properties of supercritical phase and comparethem with experimental values.We have examined the density effect on structure of the pure carbon dioxideand its solutions along its critical isotherm 4 K above its critical point. We focusedour research and we present results for two basic sections,A. Equilibrium and transport properties, namelyVolumetric properties;Average configurational energy;Isothermal compressibility;Diffusivity; and theIsochoric heat capacityB. Solution structures at infinite solutions, namelyRadial distribution function; andCoordination numberWe discuss the outcomes based on the density inhomogeneities of the solvent andcritical fluctuations, which are maximised at the critical point. We found that the addition of methane to supercritical carbon dioxide increases the volume of thesolution and a cavitation is formed around it. On the hand, the addition of water givesa cluster around it in local structure and decrease the volume of solution. We reportresults also of the diffusion coefficients for the pure carbon dioxide and the mixturesin this study, which it shows an anomalous decrease close to the critical point of thepure carbon dioxide. It is a general conclusion for all the properties we have studiedthat the density dependence along the isotherm is maximised at densities close to thecritical one. Further, the usage of both molecular dynamics and Monte Carlo insupercritical regions validates the extension of the techniques in the supercriticalregion and reveals their limitations." @default.
- W2124594821 created "2016-06-24" @default.
- W2124594821 creator A5000935724 @default.
- W2124594821 date "2010-09-01" @default.
- W2124594821 modified "2023-09-23" @default.
- W2124594821 title "MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION" @default.
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- W2124594821 hasPublicationYear "2010" @default.
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