1. COMPUTATIONAL DETAILS INTRODUCTION J. Palomar, J. Lemus, M.A. Gilarranz, J.J. Rodríguez Sección de Ingeniería Química. Universidad Autónoma de Madrid, 28049 Madrid, Spain e-mail: pepe.palomar@uam.es Simulation of Supported Ionic Liquid Phase (SILP) by COSMO-RS to select appropiate adsorbents BIBLIOGRAPHY: (1) Riisager A, Fehrmann R, Haumann M and Wasserscheid P. Supported ionic liquid phase (SILP) catalysis. An innovative concept for homogeneous catalysis in continuous fixed-bed reactors. European Journal of Inorganic Chemistry. 2006, 4, 695-706; (2) Michael H. Abraham and William E. Acree, Jr. Comparative analysis of solvation and selectivity in room temperature ionic liquids using the Abraham linear free energy relationship. Green Chemistry, 2006, 8, 906-915; (3) http://ilthermo.boulder.nist.gov; (4) Palomar J, Lemus J, Gilarranz MA and Rodríguez JJ. Adsorption of ionic liquids from aqueous effluents by activated carbon. Carbon, 2009. DOI10.1016/j.carbon.2009.03.028 http://ilthermo.boulder.nist.gov Acknowledgements to CCCFC of UAM for computational facilities. RESULTS ANALYSIS AND CONCLUSIONS Solid Support Phase Ionic Liquid Phase Gas / Liquid Phase Activated Carbon H2SH2S SO 2 H2H2 Thermodynamic Parameters by COSMO-RS SILP SchemeMolecular Model Solutes Supported ionic liquid phase (SILP) is a recent concept where a fine film of ionic liquid is immobilized in a solid phase, combining the advantages of ionic liquids (ILs) (non volatility, high solvent capacity…) with those of heterogeneous support materials. In separation applications, the use of SILP has been studied to facilitate selective transport of substrates across membranes. In reactions, as hydrogenation and hydroformylation, SILP has been proved to be more active and selective than common systems. (1) The application of predictive theoretical models to estimate thermodynamic parameters of ILs is of great interest, principally for the proper selection of the component ions. In this study, COSMO-RS method will be applied to predict equilibrium data of the complex SILP triphasic systems, which involved transfer phenomena of solutes from the aqueous or gaseous phase to IL phase to support phase. Concerning to simulation of SILP, current studies were centered on screening among type and amount of IL phase on activated carbon (as solid support phase) to obtain a combination with the required properties (higher affinity toward the solute). Quantum-chemical calculations: Molecular geometries were optimized at B3LYP/6-31++G** level in the ideal gas- phase. ILs were simulated using ion- paired structures. SILP systems were simulated with a load of 40% (w/w) of IL on activated carbon support. COSMO-RS calculations: Themodynamic parameters were obtained by COSMOtherm software, using BP_TZVP_ C21_0105 parameterization. Experimental Data: Experimental data Log K and Log P were reported from ref. 2, Log K ow were reported from ref. 3 and K d were reported from ref. 4. BIPHASIC SYSTEMS – COSMO-RS VALIDATION TRIPHASIC SYSTEMS – SILP SIMULATION for Henry Constant Ion Pair Model Solutes Computational methods Propene % (w/w) IL in AC COSMO-RS predictions of equilibrium data have been validated for the cases of biphasic systems (LG, LL and LS) of interest in SILP simulations: Henry constant (H) and Log P quantify the affinity of IL for solute from gas and aqueous phases, respectively. Log K ow indicates the stability of SILP in aqueous phase. K d reports the affinity of support AC for IL from aqueous phase. COSMO-RS simulation of triphasic systems can be effectively used to design SILP materials according to affinity of IL on the support for the solute from gas or liquid phases. Water Solvent – IL Phase IL – AC Phase Gas/Water IL Activated Carbon IL Affinity