Prediction of partial molar volumes of solutes in supercritical CO₂ using the Peng-Robinson equation of state with various mixing rules and Kirkwood-Buff solution theory

3차 상태방정식과 여러 혼합법칙 및 Kirkwood-Buff용액이론을 이용한 초임계유체내에서의 용질의 무한희석 부분몰부피의 계산

Two thermodynamic models were used to predict the partial molar volumes of solutes in supercritical carbon dioxide at infinite dilution: (1) the Peng-Robinson equation of state with various mixing rules including those based on $EOS/G^E$ (2) the Kirkwood Buff fluctuation integral with the hard sphere expansion (HSE) method. The Kirkwood-Buff fluctuation integral method, in which an equation of state for pure component and molecular parameters are required, produced better results especially near the critical point than the Peng-Robinson equation of state with the several mixing rules based an $EOS/G^E$. When the $EOS/G^E$ mixing rules were used, poorer results were obtained compared with the classical mixing rule and Kirkwood-Buff model.