Prediction of solvation energies at infinite dilution by the tc-PR cubic equation of state with advanced mixing rule based on COSMO-RS as gE model

Abstract

The prediction of solvation quantities is an important issue in several fields of chemical and process engineering. In this regard, this work was conducted to increase the prediction power of the equation-of-state (EoS) approach by coupling the tc-PR (translated-consistent Peng-Robinson) EoS with COSMO-RS (Conductor-like Screening Model for Real Solvents) as gE model through an advanced mixing rule. Since the only input parameter of the COSMO-RS model is the charge density (σ) profile of each molecule, the resulting EoS (called tc-PR/COSMO-RS) does not require any binary interaction parameter contrary to other predictive cubic EoS, such as VTPR, PPR78, PSRK, and UMR-PRU. This feature allows the quantification of solvation data of a great number of systems from readily available pure-component properties (critical temperature and pressure, acentric factor and σ -profile). Satisfactory results were obtained for the prediction of solvation Gibbs energy data that were extracted from the extensive CompSol database (the average absolute deviation is 0.30 kcal/mol). The proposed model represents a very flexible alternative for the prediction of solvation data, since it can deal with a large variety of solutes in either a pure or mixed solvent, and for the entire phase diagram (including the supercritical region).