Multiscale simulation starting at the molecular level for adsorption process development
This article presents a multi-scale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte-Carlo (GCMC) method is used for the prediction of adsorption isotherms of methanol on an activated carbon in the molecular level. The adsorption isotherms obtained in the linear region (or adsorption constant) is exploited as a model parameter needed in 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 accurate numerical solution of PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of a pulse response. The systematical multi-scale simulation approach addressed in this study may be useful to accelerate the adsorption process development in reducing the number of experiments.
Activated carbon Methanol Adsorption isotherms Molecular simulation Grand Canonical Monte Carlo (GCMC) method Process simulation and development.
Hae-Jeong Son Young-il Lim
Lab.FACS,Dept.Chem.Eng.,Hankyong National University,Gyonggi-do Anseong-si Jungangno 167,456-749 Korea
国际会议
西安
英文
2007-08-15（万方平台首次上网日期，不代表论文的发表时间）