Predicting adsorption of water/organic mixtures using molecular simulation

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Miguel Jorge (Author) FEUP; Nigel A. Seaton (Author) Other

Journal

Title: AICHE Journal

Vol. 49 No. 8

Pages: 2059-2070

ISSN: 0001-1541

Publisher: Wiley-Blackwell

Indexing

ISI Web of Science

Scopus

COMPENDEX

Scientific classification

FOS: Engineering and technology > Chemical engineering

CORDIS: Physical sciences > Chemistry > Molecular chemistry

Other information

DOI: 10.1002/aic.690490815

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific