On the computer simulation of silicate glass surfaces

V. A. Bakaev, W. A. Steele, C. G. Pantano

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Molecular dynamics simulation of silicate glass surfaces was presented. Adsorption isotherm of CO2 was simulated on the surface by grand canonical Monte Carlo method. Discussions about the correlation between the chemical durability of surface and physical adsorption were presented. Results showed that molecules of CO2 penetrated more than 2 nm under the surface of silicate.

Original languageEnglish (US)
Pages (from-to)9599-9607
Number of pages9
JournalJournal of Chemical Physics
Volume114
Issue number21
DOIs
StatePublished - Jun 1 2001

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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