Publisher DOI: 10.1002/cite.201700061
Title: Predicting critical micelle concentrations with molecular dynamics simulations and COSMOmic
Language: English
Authors: Jakobtorweihen, Sven 
Yordanova, Denitsa 
Smirnova, Irina 
Keywords: COSMO-RS;Critical micelle concentration;Molecular dynamics simulations;Surfactants
Issue Date: 22-Sep-2017
Publisher: Wiley-VCH Verl.
Source: Chemie-Ingenieur-Technik 10 (89): 1288-1296 (2017-10-01)
Journal or Series Name: Chemie - Ingenieur - Technik 
Abstract (english): 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.
ISSN: 0009-286X
Institute: Thermische Verfahrenstechnik V-8 
Type: (wissenschaftlicher) Artikel
Funded by: Support of the German Academic Exchange Service (DAAD). Computational resources have been provided by The North‐German Supercomputing Alliance (HLRN).
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