Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

Abstract

Computer simulations are a useful tool in the study of the adsorption of alkanes in zeolites, provided the zeolite-alkane interactions are described in an adequate manner. MFI-type zeolites are among the most frequently studied types of zeolite. Consequently, zeolite specific force fields are often parameterized using experimental data obtained on MFI-type zeolites. In this paper we examine whether these force fields can be used to simulate adsorption in other zeolite types. We find that experimentally obtained isotherms of small alkanes on high silica FER-, TON-, MTW-, and DON-type zeolites can be accurately modeled using a single force field.

Hydrocarbon Behavior at Nanoscale Interfaces

“…For shorter and longer chains, similar phase transitions could not occur because of thermodynamic considerations, and typical type-I adsorption isotherms were obtained, both experimentally and by simulations. More recently adsorption isotherms have been calculated using Monte Carlo simulations by Ndjaka et al (2004) for several short alkanes (methane, ethane, and propane) in a few different zeolites. The various zeolites selected are characterized by a relatively wide range of pore sizes, and the results, obtained implementing the Lennard-Jones parameters proposed by Vlugt et al (1999), yield good comparison to experimental observations.…”

Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

“…An additional motivation to conduct the present study is therefore to derive a set of interaction parameters to model R E S E A R C H P A P E R PCCP www.rsc.org/pccp the adsorption of cycloalkanes in nanoporous silica and alumophosphates. We opted to start with MFI-type silica because it has been the subject of many experimental and computational studies, and because it was shown previously 30,39 that potential parameters derived for MFI can be readily used to simulate adsorption in other silica and alumophosphate topologies. The MFI topology has two channel types, the zigzag and the straight channels that cross at the intersection; see Fig.…”

Hydroisomerization of long-chain paraffins: Mechanism and catalysts. Part I

“…The FEL theory is basically a transi tion from qualitative understanding of the molecular sieve effects to a more precise and scientifically justi fied description of their nature. This theory is acceptable for zeolites with different structures and can be used for explaining the molecular sieve effects in various pro cesses; it is not limited to description of hydroisomeriza tions of paraffins on 1 D,10 R zeolites [27][28][29][30][31].…”