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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry