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Multiscale Simulation for Adsorption Process Development: A Case Study of n-Hexane Adsorption on Activated Carbon  

Son, Hae-Jeong (Lab. FACS, RCCT, Department of Chemical Engineering, Hankyong National University)
Lim, Young-Il (Lab. FACS, RCCT, Department of Chemical Engineering, Hankyong National University)
Yoo, Kyoung-Seun (Department of Environment Engineering, Kwangwoon University)
Publication Information
Korean Chemical Engineering Research / v.46, no.6, 2008 , pp. 1087-1094 More about this Journal
Abstract
This article presents a multi-scale simulation approach starting from the molecular level for the adsorption process development, specifically, in n-hexane adsorption on activated carbon. A grand canonical Monte-Carlo(GCMC) method is used for the prediction of adsorption isotherms of n-hexane on activated carbon at the molecular level. Geometric effects and hydrodynamic properties of the adsorption column are examined by means of the two dimensional CFD(computational fluid dynamics) simulation. The adsorption isotherms from the molecular simulation and the axial diffusivity from the CFD simulation are exploited for the process simulation where the elution curve of n-hexane is obtained. For the first moment(mean residence time) of the pulse-response with respect to temperature and flowrate, the process simulation results obtained from this three-steps multiscale simulation approach show a good agreement with experimental data within 20% of maximum difference. The multi-scale simulation approach addressed in this study will be useful to accelerate the adsorption process development, while reducing the number of experiments required.
Keywords
Activated Carbon; n-Hexane; Adsorption Isotherms; Molecular Simulation; Grand Canonical Monte Carlo (GCMC) Method; Computational Fluid Dynamics(CFD); Process Simulation;
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Times Cited By KSCI : 2  (Citation Analysis)
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