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.
这篇文章介绍为吸附过程发展在分子的水平开始的一条多尺度的模拟途径。一个宏大正规蒙特卡罗方法在分子的水平在活性炭上被用于甲醇的吸附等温线的预言。在线性区域获得的吸附等温线(或吸附常数) 作为为吸附过程模拟要求的一个模型参数被利用。一套偏微分方程(PDE ) 描述的吸附过程模型被使用保存元素和溶液元素方法解决，它生产一快并且 PDE 的一个精确数字答案。从在分子的水平估计的吸附常数获得的模拟结果在对脉搏反应的试验性的结果的好同意。在这研究探讨的系统的多尺度的模拟途径可能是有用的由减少实验的数字加速吸附过程发展。
基金
the Basic Research Program of the Korea Science & Engineering Foundation (KoSEF, No. R01-2006-000-10786-0).
