Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

›› 2008, Vol. 16 ›› Issue (1): 108-111.

• SELECTED PAPERS FROM THE 4^th INTERNATIONAL SYMPOSIUM ON DESIGN, OPERATION AND CONTROL OF CHEMICAL PROCESSES • Previous Articles Next Articles

Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

Hae-Jeong Son, Young-il Lim

Laboratory of Functional Analyses of Complex Systems(FACS), Research Center of Chemical Technology, Department of Chemical Engineering, Hankyong National University, Gyonggi-do Anseong-si Jungangno 167, 456-749, Korea

Received:2007-05-10 Revised:2007-10-27 Online:2008-02-28 Published:2008-02-28
Supported by:
the Basic Research Program of the Korea Science & Engineering Foundation (KoSEF, No. R01-2006-000-10786-0).

Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

Hae-Jeong Son, Young-il Lim

Laboratory of Functional Analyses of Complex Systems(FACS), Research Center of Chemical Technology, Department of Chemical Engineering, Hankyong National University, Gyonggi-do Anseong-si Jungangno 167, 456-749, Korea

通讯作者: Young-il Lim, E-mail: limyi@hknu.ac.kr
基金资助:
the Basic Research Program of the Korea Science & Engineering Foundation (KoSEF, No. R01-2006-000-10786-0).

Abstract

Abstract: This article presents a multiscale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte Carlo method is used for the prediction of adsorption isotherms of methanol on an activated carbon at the molecular level. The adsorption isotherms obtained in the linear region (or adsorption constant) are exploited as a model parameter required for the adsorption process simulation. The adsorption process model described by a set of partial differential equations (PDEs) is solved by using the conservation element and solution element method, which produces a fast and an accurate numerical solution to PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of the pulse response. The systematical multiscale simulation approach addressed in this study may be useful to accelerate the adsorption process development by reducing the number of experiments.

Key words: activated carbon, methanol, adsorption isotherms, molecular simulation, grand canonical Monte Carlo (GCMC) method, process simulation and development

摘要： This article presents a multiscale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte Carlo method is used for the prediction of adsorption isotherms of methanol on an activated carbon at the molecular level. The adsorption isotherms obtained in the linear region (or adsorption constant) are exploited as a model parameter required for the adsorption process simulation. The adsorption process model described by a set of partial differential equations (PDEs) is solved by using the conservation element and solution element method, which produces a fast and an accurate numerical solution to PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of the pulse response. The systematical multiscale simulation approach addressed in this study may be useful to accelerate the adsorption process development by reducing the number of experiments.

关键词: activated carbon, methanol, adsorption isotherms, molecular simulation, grand canonical Monte Carlo (GCMC) method, process simulation and development

Hae-Jeong Son, Young-il Lim. Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development[J]. , 2008, 16(1): 108-111.

References

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Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

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