• search hit 73 of 129
Back to Result List

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.

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics
Metadaten
Author:Armen H. Poghosyan, Levon H. Arsenyan, Hrant H. Gharabekyan, Sandra Falkenhagen, Joachim KoetzORCiDGND, Aram A. Shahinyan
DOI:https://doi.org/10.1016/j.jcis.2011.01.091
ISSN:0021-9797 (print)
Parent Title (English):Journal of colloid and interface science
Publisher:Elsevier
Place of publication:San Diego
Document Type:Article
Language:English
Year of first Publication:2011
Year of Completion:2011
Release Date:2017/03/26
Tag:Molecular dynamics simulations; SDS; Surfactant micelles
Volume:358
Issue:1
Pagenumber:7
First Page:175
Last Page:181
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert