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Molecular dynamics simulations of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of poly(diallyldimethylammonium chloride) (PDADMAC)
- We have performed a 15 ns molecular dynamics simulation of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of a cationic polyelectrolyte, i.e. poly(diallyldimethylammonium chloride) (PDADMAC). The NAMD code and CHARMM force field were used. During the simulation time, the radii of SOS inverse micelles changed and the radii of the water droplets have been calculated. The behavior of SDS hydrocarbon chains has been characterized by calculating the orientation order parameter and the chain average length. The water droplet properties (water flow, water molecules displacement) have been examined. In summary the MD simulations indicate a more rigid and ordered surfactant film due to the formation of a polyelectrolyte palisade layer in full agreement with the experimental findings, e.g. the viscosity increase and shift of the percolation boundary.
Author details: | Armen H. PoghosyanORCiD, Levon H. Arsenyan, Hrant H. Gharabekyan, Sandra Falkenhagen, Joachim KoetzORCiDGND, Aram A. Shahinyan |
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DOI: | https://doi.org/10.1016/j.jcis.2011.01.091 |
ISSN: | 0021-9797 |
Title of parent work (English): | Journal of colloid and interface science |
Publisher: | Elsevier |
Place of publishing: | San Diego |
Publication type: | Article |
Language: | English |
Year of first publication: | 2011 |
Publication year: | 2011 |
Release date: | 2017/03/26 |
Tag: | Molecular dynamics simulations; SDS; Surfactant micelles |
Volume: | 358 |
Issue: | 1 |
Number of pages: | 7 |
First page: | 175 |
Last Page: | 181 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |