1. Accelrys Ltd., 334 Cambridge Science Park, Cambridge, CB4 OWN, U.K., Rhodia Recherches, Centre de Recherches de Lyon, BP 62, 69192, Saint-Fons Cedex, France, Institute of Chemical Engineering and High Temperature Chemical Processes (ICE/HT-FORTH), 26500 Patras, Greece, and Department of Chemical Engineering, University of Patras, 26500 Patras, Greece