Diffusion of the carbon dioxide–ethanol mixture in the extended critical region

文献情報

出版日 2021-01-18

DOI 10.1039/D0CP04985A

インパクトファクター 3.676

著者

René Spencer Chatwell, Gabriela Guevara-Carrion, Yuri Gaponenko, Valentina Shevtsova, Jadran Vrabec

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要旨

The effect of traces of ethanol in supercritical carbon dioxide on the mixture's thermodynamic properties is studied by molecular simulations and Taylor dispersion measurements. This mixture is investigated along the isobar p = 10 MPa in the temperature range between T = 304 and 343 K. Along this path, the mixture undergoes two transitions: First, the Widom line is crossed, marking the transition from liquid-like to gas-like conditions. A second transition occurs from the supercritical gas-like domain to a subcritical gas. The Widom line crossover entails inflection points for most of the studied properties, i.e. density, enthalpy, shear viscosity, Maxwell–Stefan and intradiffusion coefficients. On the other hand, the transition between the super- and subcritical regions is found to be generally smooth, an observation that is qualitatively confirmed by experimental Taylor dispersion measurements. Dedicated atomistic simulations show the presence of microheterogeneities due to ethanol self-association along the investigated path, which lead to the mixture's anomalous behavior in its extended critical region.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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