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- W2045005846 endingPage "13792" @default.
- W2045005846 startingPage "13783" @default.
- W2045005846 abstract "We propose a method for parametrization of implicit solvent models for the simulation of the self-assembly of ionic surfactants into micelles. The parametrization is carried out in two steps. The first step involves atomistic molecular dynamics simulations of headgroups and counterions with explicit solvent to determine structural properties. An implicit solvent model of the headgroup/counterion system is obtained by matching structural quantities between explicit solvent and implicit solvent systems. In the second step, we identify the solvophobic attractions between the tail beads. We determine the solvophobic parameters using grand canonical Monte Carlo simulations with histogram reweighting techniques. The matching objective for the identification of solvophobic attractions is the critical micelle concentration (cmc). We choose sodium dodecyl sulfate as the reference system. On the basis of hydrophobic parameters obtained from this particular model, we study specific ion effects (lithium and potassium instead of sodium) as well as the effect of cationic headgroups (dodecyltrimethylammonium bromide/chloride). Furthermore, the chain length dependence of micellization properties is investigated for sodium alkyl sulfate, with alkyl lengths between 6 and 14. All cases considered give results in broad agreement with experimental data, confirming the transferability of parameters and the generality of the approach." @default.
- W2045005846 created "2016-06-24" @default.
- W2045005846 creator A5003235488 @default.
- W2045005846 creator A5049841118 @default.
- W2045005846 creator A5053607565 @default.
- W2045005846 date "2008-10-10" @default.
- W2045005846 modified "2023-10-10" @default.
- W2045005846 title "Implicit Solvent Models for Micellization of Ionic Surfactants" @default.
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