Characterization of MCM-41 using molecular simulation: Heterogeneity effects

被引:246
作者
Maddox, MW
Olivier, JP
Gubbins, KE
机构
[1] CORNELL UNIV, SCH CHEM ENGN, ITHACA, NY 14853 USA
[2] MICROMERITICS INSTRUMENT CORP, NORCROSS, GA 30093 USA
关键词
D O I
10.1021/la961068o
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We present new experimental data and molecular simulation results for the adsorption of nitrogen in MCM-41. We show that models in which the solid-fluid interaction potential is homogeneous cannot reproduce the form of the adsorption isotherm, particularly at low pressures. A new heterogeneous interaction model is shown to give very good agreement with the data. Simulations based on this new model for pores of various diameters are used to obtain a relation between capillary condensation pressure and pore diameter. This relation can be used to estimate pore size distributions from experimental adsorption data.
引用
收藏
页码:1737 / 1745
页数:9
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