Premium
Predicting Critical Micelle Concentrations with Molecular Dynamics Simulations and COSMOmic
Author(s) -
Jakobtorweihen Sven,
Yordanova Denitsa,
Smirnova Irina
Publication year - 2017
Publication title -
chemie ingenieur technik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.365
H-Index - 36
eISSN - 1522-2640
pISSN - 0009-286X
DOI - 10.1002/cite.201700061
Subject(s) - micelle , pulmonary surfactant , critical micelle concentration , amphiphile , molecular dynamics , ether , thermodynamics of micellization , chemistry , molecule , chemical engineering , materials science , organic chemistry , computational chemistry , aqueous solution , copolymer , polymer , engineering , biochemistry
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.