Predicting Critical Micelle Concentrations with Molecular Dynamics Simulations and COSMOmic
| Autor: | Irina Smirnova, Sven Jakobtorweihen, Denitsa Yordanova |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Aggregation number
010304 chemical physics Chemistry General Chemical Engineering Thermodynamics of micellization Thermodynamics Ether General Chemistry 010402 general chemistry 01 natural sciences Micelle Industrial and Manufacturing Engineering 0104 chemical sciences Molecular dynamics COSMO-RS chemistry.chemical_compound Pulmonary surfactant Critical micelle concentration 0103 physical sciences Organic chemistry |
| Zdroj: | Chemie Ingenieur Technik. 89:1288-1296 |
| ISSN: | 0009-286X |
| DOI: | 10.1002/cite.201700061 |
| Popis: | Surfactants are amphiphilic molecules which are capable of forming micelles. Therefore, they are used in many applications. The critical micelle concentration (CMC), the surfactant concentration at which micelles start to form, is an important property of these systems. Here, the applicability of COSMOmic (an extension of COSMO-RS) to predict CMCs is reported for the first time. Molecular dynamics simulations were used as second method to calculate transfer free energies needed for the calculation of CMCs. In particular, CMCs for poly(oxyethylene) monoalkyl ether surfactants are determined. |
| Databáze: | OpenAIRE |
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