MOLECULAR-LEVEL COMPUTATIONAL INVESTIGATION OF HYDROCARBON CAPTURE BY SURFACTANT MICELLES
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Abstract
The amphiphilic surfactant moleculespossess unique ability to convert them into diverse shaped and sized micellar structures in the aqueous media.The micellarstructures possess a wide range of potential applicationsparticularly in the medical and environmentalareasdue to the ability ofencapsulatingnonpolar guest moleculeswithin their hydrophobic internal core.Here, we have analyzed the ability of spherical sodium dodecyl sulfate surfactant micelleto capture a range ofhydrocarbonsusing the computational molecular simulations.We observed that the surfactant micelles, which were initially kept empty, favorably encapsulated the simple hydrocarbons such as methane and hexane from aqueous solutiondue to the hydrophobic driving forces.Our results demonstrate that surfactant micelles have huge potential in applications such as oil spill treatment due to their distinctive ability of hydrocarbon entrapment.
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