Document details

Predicting adsorption of water/organic mixtures using molecular simulation

Author(s): Miguel Ângelo da Silva Jorge cv logo 1 ; Nigel Seaton cv logo 2

Date: 2003

Persistent ID: http://hdl.handle.net/10216/49863

Origin: Repositório Aberto da Universidade do Porto

Subject(s): Ciências Físicas; Química; Química molecular


Description
The use of Monte Carlo simulation to predict the adsorption of mixtures of polar and nonpolar species on activated carbon was investigated using water and ethane on BPL carbon as a prototype system. The structure of the adsorbent was modeled by an array of slit-shaped pores, characterized by a pore-size distribution. The chemical heterogeneity of the carbon was taken into account by including oxygen-containing sites on the surface of the pores. The pore-size distribution was obtained from pure-ethane adsorption on the same carbon sample, while the concentration and distribution of surface sites were determined by analyzing pure-water adsorption. Model predictions agree well with experimental multicomponent data.
Document Type Article
Language English
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