TY  - JOUR
A1  - Poghosyan, Armen H.
A1  - Arsenyan, Levon H.
A1  - Gharabekyan, Hrant H.
A1  - Falkenhagen, Sandra
A1  - Koetz, Joachim
A1  - Shahinyan, Aram A.
T1  - 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)
T2  - Journal of colloid and interface science
N2  - 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.
KW  - Surfactant micelles
KW  - Molecular dynamics simulations
KW  - SDS
Y1  - 2011
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/36840
SN  - 0021-9797
VL  - 358
IS  - 1
SP  - 175
EP  - 181
PB  - Elsevier
CY  - San Diego
ER  -