Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment

Shaji Chempath; Joeri F.M. Denayer; Kurt M.A. De Meyer; Gino V. Baron; Randall Q. Snurr

doi:10.1021/la035362+

Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment

Shaji Chempath, Joeri F.M. Denayer, Kurt M.A. De Meyer, Gino V. Baron, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

78 Scopus citations

Abstract

A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.

Original language	English (US)
Pages (from-to)	150-156
Number of pages	7
Journal	Langmuir
Volume	20
Issue number	1
DOIs	https://doi.org/10.1021/la035362+
State	Published - Jan 6 2004

ASJC Scopus subject areas

Condensed Matter Physics
General Materials Science
Spectroscopy
Surfaces and Interfaces
Electrochemistry

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abstract = "A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.",

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AU - Baron, Gino V.

AU - Snurr, Randall Q.

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AB - A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.

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Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment

Abstract

ASJC Scopus subject areas

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