title: Mixed micellization of gemini and conventional surfactant in aqueous solution: a lattice Monte Carlo simulation.
abstract: In the current study, we have investigated the micellization of pure gemini surfactants and a mixture of gemini and conventional surfactants using a 3D lattice Monte Carlo simulation method. For the pure gemini surfactant system, the effects of tail length on CMC and aggregation number were studied, and the simulation results were found to be in excellent agreement with the experimental results. For a mixture of gemini and conventional surfactants, variations in the mixed CMC, interaction parameter β, and excess Gibbs free energy G(E) with composition revealed synergism in micelle formation. Simulation results were compared to estimations made using regular solution theory to determine the applicability of this theory for non-ideal mixed surfactant systems. A large discrepancy was observed between the behavior of parameters such as the activity coefficients fi and the excess Gibbs free energy G(E) and the expected behavior of these parameters as predicted by regular solution theory. Therefore, we have used the modified version of regular solution theory. This three parameter model contains two parameters in addition to the interaction parameters: the size parameter, ρ, which reflects differences in the size of components, and the packing parameter, P*, which reflects nonrandom mixing in mixed micelles. The proposed model provides a good description of the behavior of gemini and conventional surfactant mixtures. The results indicated that as the chain length of gemini surfactants in mixture is increased, the size parameter remains constant while the interaction and packing parameters increase.
authors.affiliation: Department of Physical Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran. Electronic address: h.gharibi@gmail.com.
authors.forename: Hussein
authors.initials: H
authors.lastname: Gharibi
authors.affiliation: Department of Physical Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran. Electronic address: za_khd@yahoo.com.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Khodadadi
authors.affiliation: Iran Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran. Electronic address: mmousavi@iust.ac.ir.
authors.forename: S Morteza
authors.initials: SM
authors.lastname: Mousavi-Khoshdel
authors.affiliation: Iran Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran. Electronic address: hashemianzadeh@yahoo.com.
authors.forename: S Majid
authors.initials: SM
authors.lastname: Hashemianzadeh
authors.affiliation: Department of Physical Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran. Electronic address: javadian_s@modares.ac.ir.
authors.forename: Soheila
authors.initials: S
authors.lastname: Javadian
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008823:Micelles; D008956:Models, Chemical; D009010:Monte Carlo Method; D000644:Quaternary Ammonium Compounds / Q000737:chemistry; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D008823:Micelles; D000644:Quaternary Ammonium Compounds; D013501:Surface-Active Agents
keywords: Conventional surfactant; Gemini surfactant; Lattice Monte Carlo; Mixed micellization; Synergism