Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

Hae-Jeong Son; Young-il Lim

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Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

Updated：2026-01-06

- Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development
- Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development
- 中国化学工程学报（英文版） 2008年16卷第1期页码：108-111
- Affiliations：
  
  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,Korea,456-749
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- 纸质出版：2008
- Accepted：
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Hae-Jeong Son, Young-il Lim. Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development[J]. 中国化学工程学报（英文版）, 2008,16(1):108-111.

Hae-Jeong Son, Young-il Lim. Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development[J]. , 2008, 16(1): 108-111.
Hae-Jeong Son, Young-il Lim. Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development[J]. 中国化学工程学报（英文版）, 2008,16(1):108-111. DOI：

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

摘要

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.

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