Abstract

ESPINOSA-JIMENEZ, H.  and  DOMINGUEZ, H.. CO₂ adsorption on a modified graphite surface with sodium dodecyl sulfate surfactants: a molecular dynamics study. Rev. mex. fis. [online]. 2019, vol.65, n.1, pp.20-24.  Epub Nov 09, 2019. ISSN 0035-001X.

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

Keywords : CO₂ adsorption; anionic surfactant; surface adsorption; molecular dynamics; 68.18.-g; 68.43.-h; 68.43.Fg; 68.43.Vx.