Journal
LANGMUIR
Volume 35, Issue 6, Pages 2443-2450Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.langmuir.8b03440
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We report a new implicit solvent simulation model for studying the self-assembly of surfactants, where the hydrophobic interactions were captured by calculating the relative changes of the solvent-accessible surface area (SASA) of the hydrophobic domains. Using histogram-reweighting grand canonical Monte Carlo simulations, we demonstrate that this approach allows us to match both the experimental critical micelle concentrations (cmc) and micellar aggregation numbers simultaneously with a single phenomenological surface tension gamma(SASA) for the poly(oxyethylene) monoalkyl ether (CmEn) surfactants in aqueous solutions. Excellent transferability is observed: the same model can accurately predict the experimental cmc and aggregation numbers for the CmEn surfactants with the alkyl lengths m between 6 and 12 and the poly(oxyethylene) lengths n between 1 and 9. The SASA-based implicit solvent model put forward in this work is general and may be applied to study more complex amphiphilic systems such as surfactants with branched alkyl chains or surfactant-hydrocarbon mixtures.
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