MOLECULAR SIMULATION OF ADSORPTION BEHAVIOR OF BUTANE ISOMERS IN TON ZEOLITE

Abstract

Abstract: The adsorption behavior of n-butane and isobutane in TON zeolite was simulated by using the Grand Canonical Monte Carlo method. The adsorption isotherms of n-butane and isobutane in the TON zeolite at 273 K, 303 K and 373 K were simulated and fitted with the Langmuir, Langmuir-Freundlich and Toth adsorption isotherm models; the adsorption potential, density distribution, adsorption heat were analyzed; the adsorption selectivity of butane isomers was also investigated by simulating the adsorption of n-butane/isobutane mixture with equal mass ratio. The results showed that the adsorption of n-butane and isobutane in TON zeolite was more in accordance with Toth adsorption model, and n-butane had higher adsorption amount in TON zeolite than isobutane. When the mixture of n-butane and isobutane was competitive adsorbed in TON zeolite, the adsorption amount of n-butane was much larger than that of isobutane, it can be concluded that TON zeolite has better adsorption separation effect for n-butane than isobutane.

Key words: TON zeolite, n-butane, isobutane, GCMC, adsorption behavior

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