Modeling solubility in supercritical fluids via the virial equation of state

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• 作者：Andrew J. Schultz ; Katherine R.S. Shaul ; Shu Yang ; David A. Kofke
• 关键词：Mayer sampling ; Supercritical mixture ; Vapor– ; liquid equilibrium ; Virial coefficient
• 刊名：The Journal of Supercritical Fluids
• 出版年：2010
• 出版时间：December 2010
• 年：2010
• 卷：55
• 期：2
• 页码：479-484
• 全文大小：298 K

文摘

We examine the utility of the virial equation of state (VEOS) for the prediction of the solubility of hexane in supercritical carbon dioxide. We computed virial coefficients up to fourth-order for this mixture at 353.15 K, using Mayer-sampling Monte Carlo applied to established molecular models for carbon dioxide and hexane. At this temperature, neither the third- nor fourth-order VEOS indicate the presence of a critical point for the mixture. However, the VEOS coupled with an ideal-solution treatment for the coexisting subcritical fluid phase (with parameters determined from coexistence data at one pressure) reproduces much of the solubility curve as previously established by Gibbs-ensemble molecular simulation. Comparison of the third- and fourth-order VEOS indicate that the virial treatment is converged at the conditions where it is applied.