RT Journal Article
T1 Analysis of the ITQ-12 Zeolite Performance in Propane−Propylene Separations Using a Combination of Experiments and Molecular Simulations
A1 Gutiérrez Sevillano, Juan José
A1 Dubbeldam, David
A1 Rey, Fernando
A1 Valencia, Susana
A1 Palomino, Miguel
A1 Martin Calvo, Ana
A1 Calero, Sofía
K1 Zeolites
K1 Diffusion
K1 Adsorption
K1 Molecular simulation
AB We present a combined computational and experimental approach to evaluate the suitability of the ITQ-12 nanoporous material (ITW) as a propane-propylene separation device. For this, we have computed adsorption and diffusion of propane and propylene in the ITQ-12 zeolite. The propane isotherm is reproduced well, but the available propylene models in the literature are unable to describe the propylene isotherm. Newly developed force field parameters for propylene were obtained by fitting to our own experimental adsorption isotherms and validated with previous data taken from the literature. To obtain self-diffusion of propane and propylene in the zeolite, we combined the configurational-bias Monte Carlo method with rare-event molecular simulation techniques. Our results support experimental observations that point out ITQ-12 as a suitable structure for propane-propylene separation. The selectivity originates mainly from a difference in adsorption, possibly enhanced by a difference in diffusion.
PB ACS Publications
YR 2010
FD 2010-08-13
LK https://hdl.handle.net/10433/20006
UL https://hdl.handle.net/10433/20006
LA en
NO J. Phys. Chem. C 2010, 114, 14907–14914
NO This work was supported by the Spanish “Ministerio de Educación y Ciencia (MEC)” (CTQ2007-63229and MAT2009-14528-C02-01), and de Andalucía (P07-FQM-02595). We thank Jose Luis Jorda´ for performing the Rietveld analysis of the X-ray diffraction pattern of the ITQ-12 sample. M.P. thanks CSIC for a JAE doctoral fellowship, and J.J.G.-S. thanks MEC (CTQ2007-63229) for his predoctoral fellowship
NO P07-FQM- 02595
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 9, 2026