Poghosyan Armen H, Arsenyan Levon H, Gharabekyan Hrant H, Koetz Joachim, Shahinyan Aram A
International Scientific-Education Center of National Academy of Sciences, M. Baghramyan ave. 24d, 0019 Yerevan, Armenia.
J Phys Chem B. 2009 Feb 5;113(5):1303-10. doi: 10.1021/jp806289c.
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.
我们对聚二烯丙基二甲基氯化铵（PDADMAC）/十二烷基硫酸钠（SDS）/癸醇/水体系进行了50纳秒的分子动力学研究。研究了阳离子聚电解质对基于阴离子SDS的层状液晶体系的影响。计算了主要结构参数并与实验数据进行了比较。我们得到了两种类型的PDADMAC构象，一种是折叠程度更高的结构A，另一种是结构B，其中PDADMAC分子吸附在表面活性剂分子的阴离子头基上。观察到在PDADMAC浓度为2-3%时，聚电解质诱导的两个层状相共存，这与实验结果一致。
