Excess second-order thermodynamic derivatives of the {2-propanol + water} system from 313.15 K to 403.15 K up to 140 MPa. Experimental and Monte Carlo simulation study

Abstract

In this work, the density of the aqueous solution of 2-propanol was measured from atmospheric pressure up to 140MPa in the 313.15–403.15K temperature interval throughout the composition range by using a vibrating tube densimeter. From these data, the volume, the isobaric thermal expansivity and the isothermal compressibility were derived using usual procedures, as well as their respective excess properties. Likewise, measurements of the isobaric heat capacity of the system were carried out by a Calvet calorimeter at p=0.1, 20, 40MPa from 313.15K to 393.15K at various concentrations of the alcohol. All this rich experimental information has been compared with Monte Carlo simulations, which were performed in coincident thermodynamic conditions by using a potential based on the OPLS for 2-propanol and the TIP4P/2005 for water, with the Lorentz–Berthelot mixture rules for determining crossing interactions. They were found to be in reasonable agreement with all observations. Likewise, the experimental results were compared with data previously reported in the field in order to further ensure the reliability of this work.