Analyzing adsorption characteristics of CO 2 , N 2 and H 2 O in MCM-41 silica by molecular simulation

Shing Cheng Chang, Shih Yao Chien, Chieh Li Chen, Cha'o Kuang Chen

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


Abstract The adsorption characteristics of carbon dioxide, nitrogen and water molecules in MCM-41 mesoporous molecular sieve have been investigated by the molecular simulation. We evaluate the pressure-adsorption isotherms and adsorption density profiles under variant gas pressure, operating temperature and mesopore radius of MCM-41 by the grand canonical Monte Carlo simulation. According to the calculated adsorption energy distributions, the adsorption mechanisms of gas in MCM-41 are mainly divided into three types, namely "surface adsorption" on the pore wall, "multilayer adsorption" on the adsorbed gas molecules and "molecular self-aggregation" near the pore center. In addition, the adsorption characteristics of water molecules in MCM-41 are found to be quite different from those of carbon dioxide and nitrogen due to the hydrogen bonds effect. The results indicate that the MCM-41 is practicable in engineering application for the capture, storage, and re-use of water molecules, since it is temperature-sensitive and can achieve significant adsorption loadings within a small range of pressure values via the capillary condensation phenomena.

Original languageEnglish
Article number29521
Pages (from-to)225-233
Number of pages9
JournalApplied Surface Science
Publication statusPublished - 2015 Mar 15

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Surfaces and Interfaces


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