On the computer simulation of silicate glass surfaces

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

Research output: Contribution to journalArticle

13 Citations (Scopus)

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

Fingerprint

Silicates
silicates
computerized simulation
Glass
glass
Computer simulation
adsorption
durability
Adsorption isotherms
Monte Carlo method
Molecular dynamics
isotherms
Durability
Monte Carlo methods
molecular dynamics
Adsorption
Molecules
molecules
simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Bakaev, V. A., Steele, W. A., & Pantano, C. G. (2001). On the computer simulation of silicate glass surfaces. Journal of Chemical Physics, 114(21), 9599-9607. https://doi.org/10.1063/1.1368658
Bakaev, V. A. ; Steele, W. A. ; Pantano, Carlo G. / On the computer simulation of silicate glass surfaces. In: Journal of Chemical Physics. 2001 ; Vol. 114, No. 21. pp. 9599-9607.
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Bakaev, VA, Steele, WA & Pantano, CG 2001, 'On the computer simulation of silicate glass surfaces', Journal of Chemical Physics, vol. 114, no. 21, pp. 9599-9607. https://doi.org/10.1063/1.1368658

On the computer simulation of silicate glass surfaces. / Bakaev, V. A.; Steele, W. A.; Pantano, Carlo G.

In: Journal of Chemical Physics, Vol. 114, No. 21, 01.06.2001, p. 9599-9607.

Research output: Contribution to journalArticle

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