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Acta Physico-Chimica Sinica  2005, Vol. 21 Issue (03): 306-309    DOI: 10.3866/PKU.WHXB20050316
Monte Carlo Simulation of Adsorption Process of CO and H2 in Supercritical Fluids
JIA Yu-Xiang; GUO Xiang-Yun
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001; Graduate School of the Chinese Academy of Sciences, Beijing 100039
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Abstract  The Monte Carlo method was employed to investigate the adsorption isotherm of carbon monoxide and hydrogen in n-hexane with different densities. The model took into account the effects of n-hexane density on the adsorption amount and adsorption rate of carbon monoxide and hydrogen on the catalyst surface. From the simulation results, the adsorption amount of the solutes is influenced by several factors, such as the system pressure and the competitive adsorption between the solvent and solutes. When the hexane density is lower than its critical density, the increase of the system pressure can evidently enhance the adsorption of CO and H2.However the increase of the solute adsorption becomes slow due to the competitive adsorption of the solvent when the system is in its supercritical state.

Key wordsSupercritical fluids      Monte Carlo simulation      Adsorption      Methanol synthesis     
Received: 09 July 2004      Published: 15 March 2005
Corresponding Authors: GUO Xiang-Yun     E-mail:
Cite this article:

JIA Yu-Xiang; GUO Xiang-Yun. Monte Carlo Simulation of Adsorption Process of CO and H2 in Supercritical Fluids. Acta Physico-Chimica Sinica, 2005, 21(03): 306-309.

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