Excess second-order thermodynamic derivatives of the{2-propanol + water} system from 313.15 K to 403.15 K up to140 MPa. Experimental and Monte Carlo simulation study
Résumé
In this work, the density of the aqueous solution of 2-propanol was measured from atmospheric pressureup to 140 MPa in the 313.15-403.15 K temperature interval throughout the composition range by using avibrating tube densimeter. From these data, the volume, the isobaric thermal expansivity and the isother-mal 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 calorime-ter at p = 0.1, 20, 40 MPa from 313.15 K to 393.15 K at various concentrations of the alcohol. All this richexperimental information has been compared with Monte Carlo simulations, which were performed incoincident thermodynamic conditions by using a potential based on the OPLS for 2-propanol and theTIP4P/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 resultswere compared with data previously reported in the field in order to further ensure the reliability of thiswork.