CO2 adsorption on a modified graphite surface with sodium dodecyl sulfate surfactants: A molecular dynamics study

Héctor Domínguez Castro, Hugo Espinosa-Jiménez


Molecular dynamics simulations were carried out to study adsorption of CO2 on a
graphite surface at different gas concentrations. It was observed a decrement in the adsorption on the graphite surface as the CO2 concentration increased. When the graphite surface was modified by the presence of surfactant molecules, sodium dodecyl sulfate (SDS), the results indicated that gas adsorption increased with respect to the system without SDS. Analysis of density profiles were used to characterise adsorption and langmuir isotherms constructed for the systems with and without SDS-modified surfaces. Interactions between the graphite plate and CO2 were investigated in terms of pair distribution functions.


CO2 adsorption; Anionic surfactant; Surface adsorption; Molecular dynamics

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Revista Mexicana de Física

ISSN: 0035-001X

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