Solubility of Carbon Dioxide in Aqueous Solutions of Methanol. Predictions by Molecular Simulation and Comparison with Experimental Data

Abstract

The solubility of carbon dioxide in pure methanol, and in aqueous solutions of methanol, was computed using the Gibbs ensemble Monte Carlo (GEMC) technique for 313, 354, and 395 K at pressures up to 9 MPa. Three solvent mixtures (of methanol and water) with methanol mole fractions of 10, 50, and 75 mole percent (in the gas-free solvent mixture) were studied. The Monte Carlo simulations were conducted in an isothermal-isobaric ensemble applying effective pair potentials for the pure components from literature. Common mixing rules without any adjustable binary interaction parameters were used to describe the interactions between the mixture components. Overall, a good agreement between simulation results and recently published experimental data is achieved.