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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123 0.75 0.7 0.65 0.6 0.55 0.5 0.45 0.4 5 6 7 8 9 10 11 12 13 P (MPa) Figure 8-10: MC Simulation results for Isothermal compressibility of pure CO2 at T = 308.15 K. The pressure on axis represents the real pressure of the molecular system. The isothermal compressibility was also calculated through Monte Carlo simulation with the same technique. Figure 8-10 shows the isothermal compressibility versus pressure. The prediction from Monte Carlo simulation has the same discrepancy with experimental results. Still, in this case the discrepancy can be attributed to limitations of molecular simulations, but it proves that Monte Carlo and molecular dynamics have the same limitations near the critical point. As Monte Carlo and molecular dynamics give similar results, the limitation can be attributed to potential EPM2. 8.5 DIFFUSIVITY The diffusion coefficient in the supercritical region is one of the important properties for the design of supercritical fluid extraction and reaction processes. Accurate measurements are, however, very difficult especially in the critical region where density fluctuations become large. Some experimental results have reported an anomalous decrease of diffusion coefficients of solutes at the vicinity of the critical KТ (1/MPa)

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