New Force Field Parameters for the Sodium Dodecyl Sulfate and Alpha Olefin Sulfonate Anionic Surfactants. 2018

Marlene Ríos-López, and Jose Guillermo Mendez-Bermúdez, and Hector Domínguez
Instituto de Investigaciones en Materiales , Universidad Nacional Autónoma de México , México D.F. 04510 , Mexico.

Molecular dynamics simulations were carried out to obtain new force field parameters of two most commonly used anionic surfactants: sodium dodecyl sulfate and alpha olefin sulfonate. The present united atom models, of those surfactants, fail to reproduce one of the most important thermodynamic properties, the surface tension. Therefore, by scaling the Lennard-Jones parameters, the potential well (ϵ) and the length (σ), we were able to fit the experimental data. The correct micelle structure of the surfactants was also captured with the new set of parameters. The new proposed united atom models of both surfactants were tested with two different water models, TIP4P/ϵ and SPC/E, and good agreement with actual experiments was found.

UI MeSH Term Description Entries
D000475 Alkenes Unsaturated hydrocarbons of the type Cn-H2n, indicated by the suffix -ene. (Grant & Hackh's Chemical Dictionary, 5th ed, p408) Alkene,Olefin,Olefins,Pentene,Pentenes
D000838 Anions Negatively charged atoms, radicals or groups of atoms which travel to the anode or positive pole during electrolysis. Anion
D012967 Sodium Dodecyl Sulfate An anionic surfactant, usually a mixture of sodium alkyl sulfates, mainly the lauryl; lowers surface tension of aqueous solutions; used as fat emulsifier, wetting agent, detergent in cosmetics, pharmaceuticals and toothpastes; also as research tool in protein biochemistry. Sodium Lauryl Sulfate,Irium,Dodecyl Sulfate, Sodium,Lauryl Sulfate, Sodium,Sulfate, Sodium Dodecyl,Sulfate, Sodium Lauryl
D013451 Sulfonic Acids Inorganic or organic oxy acids of sulfur which contain the RSO2(OH) radical. Sulfonic Acid,Acid, Sulfonic,Acids, Sulfonic
D013501 Surface-Active Agents Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. Surface Active Agent,Surface-Active Agent,Surfactant,Surfactants,Tenside,Amphiphilic Agents,Surface Active Agents,Tensides,Active Agent, Surface,Active Agents, Surface,Agent, Surface Active,Agent, Surface-Active,Agents, Amphiphilic,Agents, Surface Active,Agents, Surface-Active
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics

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