Thermodynamic behavior of the CO2 + SO2 mixture: experimental and Monte Carlo simulation studies

Accurate knowledge of the thermodynamic properties of CO2 + contaminant mixtures is required in order to develop optimized carbon dioxide capture and storage solutions. In the present work, the thermodynamic behavior of the CO2 + SO2 binary system has been investigated using two different approaches: experimental measurements and molecular simulation calculations. Isothermal vapor-liquid equilibrium (VLE) data have been measured at 263 K and 333 K. The composition of both the gaseous and the liquid phases were measured by gas chromatography once equilibrium had been achieved. Molecular simulation calculations of phase equilibrium were performed on the same binary mixture under the same temperature conditions using the Gibbs Ensemble Monte Carlo method. No calibrations on experimental binary data were performed for these calculations. The experiments and simulations appear consistent as the obtained results are in excellent agreement. As a result, molecular simulation could be used as an attractive and cost-efficient alternative to experimental techniques for generating new thermodynamic data for this mixture. (C) 2009 Elsevier Ltd. All rights reserved.