A grand canonical Monte-Carlo simulation study of water adsorption on a model soot particle

被引：27

作者：

Moulin, F.

Picaud, S. ^{[1
]}

Hoang, P. N. M.

Partay, L.

Jedlovszky, P.

机构：

[1] Univ Franche Comte, Fac Sci, Mol Phys Lab, CNRS,UMR 6624, F-25030 Besancon, France

[2] Eotvos Lorand Univ, Dept Colloid Chem, Inst Chem, H-1117 Budapest, Hungary

来源：

MOLECULAR SIMULATION | 2006年 / 32卷 / 07期

基金：

匈牙利科学研究基金会;

关键词：

grand canonical Monte-Carlo; soot; water adsorption; graphite-type layers;

D O I：

10.1080/08927020600622048

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The grand canonical Monte-Carlo (GCMC) method is used to simulate the adsorption of water molecules on a spherical soot particle. Soot is modelled by graphite-type layers arranged in an onion-like structure. The calculated water adsorption isotherm at 298 K exhibits two plateaus, corresponding to the filling of the internal core of the soot particle and to the three-dimensional condensation of the water molecules around it, respectively. Moreover, no wetting of the external soot surface is evidenced. The results of these simulations can help in interpreting experimental isotherms of water adsorbed on aircraft soot.

引用

页码：487 / 493

页数：7

共 44 条

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