Predicting adsorption of water/organic mixtures using molecular simulation

M Jorge, N A Seaton

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)
6 Downloads (Pure)


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.

Original languageEnglish
Pages (from-to)2059-2070
Number of pages12
JournalAIChE Journal
Issue number8
Publication statusPublished - Aug 2003


  • Monte Carlo simulation
  • activated carbon
  • chemical heterogeneity
  • pore-size distribution

Fingerprint Dive into the research topics of 'Predicting adsorption of water/organic mixtures using molecular simulation'. Together they form a unique fingerprint.

Cite this