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Predicting critical micelle concentrations with molecular dynamics simulations and COSMOmic
Publikationstyp
Journal Article
Date Issued
2017-09-22
Sprache
English
Institut
TORE-URI
Journal
Volume
89
Issue
10
Start Page
1288
End Page
1296
Citation
Chemie-Ingenieur-Technik 10 (89): 1288-1296 (2017-10-01)
Publisher DOI
Scopus ID
Publisher
Wiley-VCH Verl.
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.
Subjects
COSMO-RS
Critical micelle concentration
Molecular dynamics simulations
Surfactants
DDC Class
600: Technik
620: Ingenieurwissenschaften
More Funding Information
Support of the German Academic Exchange Service (DAAD). Computational resources have been provided by The North‐German Supercomputing Alliance (HLRN).