Simulations of Phenol Adsorption onto Activated Carbon and Carbon Black

被引：9

作者：

Prosenjak, Claudia ^{[1
,2
]}

Valente Nabais, Joao M. ^{[1
,2
]}

Laginhas, Carlos E. ^{[1
,2
]}

Carrott, Peter J. M. ^{[1
,2
]}

Ribeiro Carrott, Manuela M. L. ^{[1
,2
]}

机构：

[1] Univ Evora, Ctr Quim Evora, Escola Ciencias & Tecnol, P-7000671 Evora, Portugal

[2] Univ Evora, Dept Quim, Escola Ciencias & Tecnol, P-7000671 Evora, Portugal

来源：

ADSORPTION SCIENCE & TECHNOLOGY | 2010年 / 28卷 / 8-9期

关键词：

POTENTIAL FUNCTIONS;

D O I：

10.1260/0263-6174.28.8-9.797

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations have been used to study the adsorption of phenol onto carbon materials. Activated carbon was modelled in terms of its pore-size distribution based on DFT methods, while carbon black was represented by a single carbon slab with varying percentages of surface atoms removed. GCMC results for adsorption from the corresponding gas phase were in reasonable agreement with experimental adsorption results. MD simulations, that studied the influence of the presence of water and surface roughness on the arrangement of the adsorbed phenol molecules, showed that the interaction between the adsorbed molecules was strongly influenced by the presence of water.

引用

页码：797 / 806

页数：10

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