Abstract
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 SASA for the poly(oxyethylene) monoalkyl ether (C m E n ) surfactants in aqueous solutions. Excellent transferability is observed: the same model can accurately predict the experimental cmc and aggregation numbers for the C m E n 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.
Original language | English (US) |
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Pages (from-to) | 2443-2450 |
Number of pages | 8 |
Journal | Langmuir |
Volume | 35 |
Issue number | 6 |
DOIs | |
State | Published - Feb 12 2019 |
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Spectroscopy
- General Materials Science
- Surfaces and Interfaces
- Electrochemistry