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Predicting adsorption of water/organic mixtures using molecular simulation
Author(s) -
Jorge Miguel,
Seaton Nigel A.
Publication year - 2003
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690490815
Subject(s) - adsorption , carbon fibers , monte carlo method , polar , activated carbon , chemistry , chemical polarity , materials science , chemical engineering , molecule , organic chemistry , composite material , statistics , mathematics , physics , astronomy , composite number , engineering
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.