Author(s) Valencia-Ortega, M.; Fuentes-Azcatl, R.; Dominguez, H.
Journal J Mol Graph Model
Date Published 2019 Nov

Molecular dynamics simulations are carried out to study adsorption of Carbon dioxide (CO) in a zeolite modified with anionic surfactants at different gas concentrations. Sodium dodecyl sulfate (SDS) surfactant is used and simulations at different SDS concentrations were conducted. The results show that adsorption of the gas is influenced by the amount of SDS on the zeolite surface. In addition, gas retention inside and outside the solid is observed and it strongly depends on the free sodium ions in the zeolite. The most favorable adsorption takes place at low CO concentrations with few SDS molecules. Adsorption was studied in terms of density profiles and pair correlation functions and strong interactions of the CO molecules with the sodium ions were observed.

DOI 10.1016/j.jmgm.2019.08.003
ISSN 1873-4243
Citation J Mol Graph Model. 2019;92:243248.

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