Quantifying the hydrophobic effect. 2. A computer simulation - molecular - thermodynamic model for the micellization of nonionic surfactants in aqueous solution

Article Abstract:

The validity and accuracy of the simulation - molecular thermodynamic (CS-MT) model is assessed by employing it to model the micellization behavior of seven nonionic surfactants in aqueous solution. Findings suggest that the CS-Mt model is capable of making reasonable predictions of aqueous micellization behavior for complex, small-head nonionic materials where it is difficult to accurately quantify the hydrophobic driving force for micelle formation using the traditional MT modeling apaproach.

Micelles

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Quantifying the hydrophobic effect. 3. A computer simulation - molecular - thermodynamic model for the micellization of ionic and zwitterionic surfactant in aqueous solution

Article Abstract:

The validity and accuracy of the simulation - molecular thermodynamic (CS-MT) model introduced for oil aggregates and for nonionic surfactants is further studied by employing it to model the micellization behavior of ionic and zwitterionic surfactants in aqueous solution. The findings indicate that the CS-MT model accurately quantifies the hydrophobic driving force for micelle formation for ionic and zwitterionic surfactants in aqueous solution.

Zwitterions

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Quantifying the hydrophobic effect. 1. A computer simulation - molecular - thermodynamic model for the self-assembly of hydrophobic and amphiphilic solutes in aqueous solution

Article Abstract:

A new computer simulation - molecular thermodynamic (CS-MT) model that accomplishes the prediction of the self-assembly behavior of solutes in aqueous solutions is presented. It is found that the average discrepancy between the predictions the CS-MT model and those of the traditional MT model for [g.sub.form] is only 1.04%.

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