On the computer simulation of silicate glass surfaces

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

doi:10.1063/1.1368658

On the computer simulation of silicate glass surfaces

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

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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 language	English (US)
Pages (from-to)	9599-9607
Number of pages	9
Journal	Journal of Chemical Physics
Volume	114
Issue number	21
DOIs	https://doi.org/10.1063/1.1368658
State	Published - Jun 1 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1368658

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title = "On the computer simulation of silicate glass surfaces",

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.",

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year = "2001",

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AU - Bakaev, V. A.

AU - Steele, W. A.

AU - Pantano, C. G.

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N2 - 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.

AB - 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.

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JF - Journal of Chemical Physics

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On the computer simulation of silicate glass surfaces

Abstract

All Science Journal Classification (ASJC) codes

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