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Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite

Du, ZM; Manos, G; Vlugt, TJH; Smit, B; (1998) Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite. AIChE Journal , 44 (8) pp. 1756-1764. 10.1002/aic.690440807.

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Abstract

Configurational-bias Monte Carlo simulations in the grand-canonical ensemble are employed to compute adsorption isotherms of methane, ethane, propane, butane and binary mixtures of methane-ethane, methane-propane, ethane-propane, and methane-butane in the zeolite silicalite. Comparison of the simulation results with the limited experimental data available shows good agreement For ethane at room temperature,, a small inflection point in the isotherm was observed due to a surprising ordering of the ethane molecules in the zeolite. For the simulation of a methane-ethane mixture, at low pressure ethane is preferentially adsorbed, while at high pressures methane replaces ethane due to entropic effects.

Type: Article
Title: Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite
DOI: 10.1002/aic.690440807
Publisher version: http://dx.doi.org/10.1002/aic.690440807
Language: English
Keywords: Monte-Carlo simulations, chain molecules, methane, zeolites, sorption, hydrocarbons, components, isotherms, dynamics, propane
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/170723
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