adsorption and diffusion of c1 to c4 alkanes in dualporosity zeolites by molecular simulations.langmuir10.1021acs.langmuir.7b01772.Image.Marked5.Image.Marked资料.pdfVIP

Article /Langmuir Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations Eliska Rezlerova,̌ ́ †,‡ Arnost Zukal,̌ § Jir í Cejka,̌ ̌ § Flor R. Siperstein,∥ John K. Brennan, ⊥ and Martin Lísal*,†,‡ †Laboratory of Aerosols Chemistry and Physics, Institute of Chemical Process Fundamentals of the CAS, v. v. i., Prague, Czech Republic ‡Department of Physics, Faculty of Science, J. E. Purkinje University, Ustí n. Labem, Czech Republić § J. Heyrovsky Institute of Physical Chemistry of the CAS, v. v. i., Prague, Czech Republić ∥School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, United Kingdom ⊥Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States S *Supporting Information ABSTRACT: We employ grand canonical Monte Carlo and molecular dynamics simulations to systematically study the adsorption and diffusion of C1 to C4 alkanes in hierarchical ZSM-5 zeolite with micropores (∼1 nm) and mesopores (2 nm). The zeolite is characterized by a large surface area of active sites on the microporous scale with high permeability and access to the active sites, which arises from the enhanced transport at the mesoporous scale. We model this zeolite as a microporous Na+-exchanged alumino-sillicate zeolite ZSM-5/35 (Si/Al = 35) in which cylindrical mesopores with a diameter of 4 nm have been built by deleting atoms accordingly. We use the TraPPE and Vujic −Lyubartsev force fiel