Paper Citing NAMD - Abstract
Poghosyan, Armen H.; Arsenyan, Levon H.; Gharabekyan, Hrant H.; Koetz, Joachim; Shahinyan, Aram A.
Molecular Dynamics Study of Poly(diallyldimethylammonium chloride) (PDADMAC)/Sodium Dodecyl Sulfate (SDS)/Decanol/Water Systems
JOURNAL OF PHYSICAL CHEMISTRY B, 113:1303-1310, FEB 5 2009
We have performed a 50 ns of molecular dynamics study of poly(diallyldimethylammonium chloride) (PDADMAC)/sodium dodecyl sulfate (SDS)/decanol/water systems. The influence of the cationic polyelectrolyte on the anionic SDS-based lamellar liquid crystalline system was investigated. The main structural parameters have been calculated and compared with experimental data. We obtain two types of PDADMAC conformation, a more folded structure A and a structure B where the PDADMAC molecule is adsorbed at the anionic head groups of the surfactant molecules. The polyelectrolyte-induced coexistence of two lamellar phases at a concentration of 2-3% of PDADMAC is observed, which is in agreement with experimental findings.
