Can molecular simulations be used to predict adsorption on activated carbons?

被引：35

作者：

Gusev, VY ^{[1
]}

OBrien, JA ^{[1
]}

机构：

[1] YALE UNIV,DEPT CHEM ENGN,NEW HAVEN,CT 06520

来源：

LANGMUIR | 1997年 / 13卷 / 10期

关键词：

D O I：

10.1021/la960456n

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We demonstrate that the adsorption of ethane on an industrial activated carbon may be predicted quantitatively using molecular simulations of a two-center model of ethane and a pore size distribution for the micropores of the active carbon. The pore size distribution was determined from the adsorption of methane on the same carbon at a single temperature. No adjustable solid-fluid parameters were used. A less realistic spherical model of ethane was not adequate to predict ethane adsorption.

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收藏

页码：2822 / 2824

页数：3

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