|Publisher DOI:||10.1002/cite.201700061||Title:||Predicting critical micelle concentrations with molecular dynamics simulations and COSMOmic||Language:||English||Authors:||Jakobtorweihen, Sven
|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.||URI:||http://hdl.handle.net/11420/3114||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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