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Structural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study

dc.contributor.authorParra J.G.
dc.contributor.authorDomínguez H.
dc.contributor.authorAray Y.
dc.contributor.authorIza P.
dc.contributor.authorZarate X.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:25:22Z
dc.date.available2020-09-02T22:25:22Z
dc.date.issued2019
dc.identifier10.1016/j.colsurfa.2019.123615
dc.identifier.citation578, , -
dc.identifier.issn09277757
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5752
dc.descriptionStructural characteristics, interfacial distribution and molecular interactions of the components of the CO2(gas)/SDS/water/SDS/CO2(gas) systems as a function of the CO2(gas)/water interface coverage by the SDS surfactant to different amounts of the CO2 were studied with molecular dynamics simulations and the NVT ensemble. Initially, the repulsive nonbonding parameter between the water oxygen and CO2 oxygen was adjusted to improve the prediction of the solvation free energy, solubility of the CO2 gas in water and the behavior of the CO2(gas)/SDS/water/SDS/CO2(gas) systems at molecular level. Our results show that the stability of the studied foams can be improved incrementing of the vapor/water interface coverage with the SDS surfactant and the amount of CO2 in the system. With the highest interface coverage, the sulfate group has a molecular array more compact at the interface. Furthermore, CO2 gas have a reduction of the diffusion across of the hydrocarbon chains to the water layer with an increment of the number of CO2 molecules in the system, indicating a behavior more hydrophobic of the CO2 gas. The tendencies obtained of the simulations are consistent with the reported experimental results. © 2019 Elsevier B.V.
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectFoams
dc.subjectInterface coverage
dc.subjectMolecular interaction
dc.subjectSurfactants
dc.subjectCarbon dioxide
dc.subjectFoams
dc.subjectFree energy
dc.subjectMolecular dynamics
dc.subjectMolecular interactions
dc.subjectMolecular oxygen
dc.subjectMolecular structure
dc.subjectSodium dodecyl sulfate
dc.subjectSulfur compounds
dc.subjectSurface active agents
dc.subjectHydrocarbon chains
dc.subjectInterfacial distribution
dc.subjectInterfacial property
dc.subjectMolecular arrays
dc.subjectMolecular dynamics simulations
dc.subjectMolecular levels
dc.subjectSolvation free energies
dc.subjectStructural characteristics
dc.subjectPhase interfaces
dc.subjectcarbon dioxide
dc.subjectdodecyl sulfate sodium
dc.subjectoxygen
dc.subjectsulfate
dc.subjectsurfactant
dc.subjectwater
dc.subjectArticle
dc.subjectchemical structure
dc.subjectfoam
dc.subjectmolecular dynamics
dc.subjectmolecular interaction
dc.subjectpriority journal
dc.subjectsolubility
dc.subjectsolvation
dc.subjectvapor
dc.titleStructural and interfacial properties of the CO2-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study
dc.typeArticle


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