Decane structure on a graphite surface with sodium dodecyl sulfate and betaine surfactant mixtures: A molecular dynamics study

Salazar-Arriaga, Ana Beatriz; Domínguez, Héctor

doi:10.1016/j.chemphys.2020.110945

Cited by 4 publications

(6 citation statements)

References 30 publications

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“…The first simulations were conducted with SPC/E water, and the profiles are shown in Figure , where it is possible to observe a small third peak of decane molecules when surfactants are added, suggesting that removal might occur (green plot in Figure ). Similar results were obtained in a previous work where it was found that increases in the SDS concentration help detachment of decane from the surface; however, even at high concentrations it was not enough for a complete desorption . One way to improve the alkane desorption is to take advantage of the polar nature of the surfactants and introduce an external electric field in the systems.…”

Section: Resultssupporting

confidence: 87%

“…Similar results were obtained in a previous work where it was found that increases in the SDS concentration help detachment of decane from the surface; however, even at high concentrations it was not enough for a complete desorption. 29 One way to improve the alkane desorption is to take advantage of the polar nature of the surfactants and introduce an external electric field in the systems. Therefore, constant external electric fields of different intensities were applied in the graphite/decane/SDS/water system.…”

Section: External Electric Fieldsmentioning

confidence: 99%

“…Besides the SPC/E water, we also tried the four-site TIP4P/ϵ model, which reproduces correctly several experimental properties, in particular the dielectric constant, and a polarizable flexible isotropic model as described in ref . Additional simulations using an all-atom (AA) approach for the SDS and decane molecules (with SPC/E water) were also run for comparison with the results obtained with the UA model.…”

Section: Computational Modelmentioning

confidence: 99%

“…27 In our previous works, we studied how anionic and zwitterionic surfactants can be used to help removal of alkane molecules from solid surfaces; although detachment of the alkanes was observed, it was not possible to see a complete desorption from the surface. 28,29 In the present paper, we study how desorption can be enhanced by the presence of external electric fields; i.e., we conduct molecular simulations on SDS surfactants with electric fields to improve desorption of decane molecules deposited on a graphite surface.…”

Section: Introductionmentioning

confidence: 99%

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Electric Fields Applied to Surfactant Molecules for Enhancing Removal of Hydrocarbons from a Solid Surface: A Molecular Dynamics Study

Salazar-Arriaga

Domínguez

2022

J. Phys. Chem. C

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Desorption of decane molecules from a graphite surface using sodium dodecyl sulfate surfactants (SDS) with and without the presence of electric fields has been investigated. Different constant electric field strengths, E Z = ±1, ±2, ±3, ±4, ±5, and ±6 V/nm were applied perpendicular to the interface and removal of decane molecules was analyzed. It is observed that positive fields keep alkanes next to the surface whereas negative fields help desorption of the hydrocarbon chains. Moreover, weak negative electric fields do not have much influence on the SDS molecules, whereas strong electric fields have significant effects on the surfactant headgroups and consequently on the decane molecules attached to the SDS tails. Simulations were carried out for different water models, SPC/E, TIP4P/ϵ, and a polarizable one as well as a united and all-atom models for the surfactant molecules, and no significant differences were found in the results. By analysis of different properties, such as the radius of gyration and diffusion coefficients, it is noted that the complete alkane desorption started at electric field values around E Z ≈ −3 and −4 V/nm.

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Section: Resultssupporting

confidence: 87%

Section: External Electric Fieldsmentioning

confidence: 99%

Section: Computational Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Electric Fields Applied to Surfactant Molecules for Enhancing Removal of Hydrocarbons from a Solid Surface: A Molecular Dynamics Study

Salazar-Arriaga

Domínguez

2022

J. Phys. Chem. C

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“…In particular, they investigated adsorption of divalent cations and dodecane desorption from silica surfaces in an aqueous dilution of cetyltrimethylammonium bromide (CTAB). On the other hand, removal studies of organic molecules with surfactants have also been investigated using molecular dynamics simulations [14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of metallic ions from aqueous solution on surfactant aggregates: a molecular dynamics study

Chavez-Martinez¹,

Cedillo-Cruz²,

Domínguez³

2021

Condens. Matter Phys.

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Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO4) and aluminum sulfate [Al2(SO4)3], adsorption of lead and aluminum were investigated at different salt concentrations and different surfactant aggregates (micelles) sizes. The micelles were constructed with spherical shapes composed of sodium dodecyl sulfate (SDS) anionic surfactants. The electrostatic interactions between the positive ions and the negative SDS headgroups promote capture of the metal particles on the aggregate surface. Metal adsorption was analyzed in terms of radial density profiles, partial pair distribution functions and adsorption isotherms. It is showed that SDS micelles adsorb better lead than aluminum ions regardless of the size of the aggregates and salt concentrations.

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Molecular dynamics study of “quasi-gemini” surfactant at n-decane/water interface: The synergistic effect of hydrophilic headgroups and hydrophobic tails of surfactants on the interface properties

Gao

Bao

et al. 2022

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Decane structure on a graphite surface with sodium dodecyl sulfate and betaine surfactant mixtures: A molecular dynamics study

Cited by 4 publications

References 30 publications

Electric Fields Applied to Surfactant Molecules for Enhancing Removal of Hydrocarbons from a Solid Surface: A Molecular Dynamics Study

Electric Fields Applied to Surfactant Molecules for Enhancing Removal of Hydrocarbons from a Solid Surface: A Molecular Dynamics Study

Adsorption of metallic ions from aqueous solution on surfactant aggregates: a molecular dynamics study

Molecular dynamics study of “quasi-gemini” surfactant at n-decane/water interface: The synergistic effect of hydrophilic headgroups and hydrophobic tails of surfactants on the interface properties

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