The structure of a sodium octanoate micelle, consisting of 15 monomers in aqueous solution, has been studied by molecular dynamics calculations. The micelle was found to be stable over the length of the simulation (0.2 ns). The overall size and net charge of the micelle are both in excellent accord with experimental deductions. Micellization yields an increased proportion of trans conformations in the alkyl chains. The results of our simulation of the micelle and solvent appear to offer support for studies based on more simplified models.
Molecular dynamics study of a sodium octanoate micelle in aqueous solution / Kyoko, Watanabe; Ferrario, Mauro; Michael L., Klein. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 92:(1988), pp. 819-821. [10.1021/j100314a045]
Molecular dynamics study of a sodium octanoate micelle in aqueous solution
FERRARIO, Mauro;
1988
Abstract
The structure of a sodium octanoate micelle, consisting of 15 monomers in aqueous solution, has been studied by molecular dynamics calculations. The micelle was found to be stable over the length of the simulation (0.2 ns). The overall size and net charge of the micelle are both in excellent accord with experimental deductions. Micellization yields an increased proportion of trans conformations in the alkyl chains. The results of our simulation of the micelle and solvent appear to offer support for studies based on more simplified models.
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