In this study, the self-assembly of cationic surfactant cetyltrimethyl ammonium chloride (CTAC) and nonionic polymer polyacrylamide (PAM) in aqueous solution with added sodium salicylate (NaSal) as counter-ion salt is studied using a coarse-grained molecular dynamic simulation (CGMD). The microstructure evolution shows that in the mixed solutions, surfactant micelles are readily to associate with polymer and can form a new complex of CTAC and PAM with interconnected network structures, which can be attributed to the hydrophobic interactions, the attraction between acylamino and the head of CTAC, and the attraction between Sal⁻ and acylamino. The calculation of radial distribution function for different sites also proved the aggregate of the surfactant and polymer. Then a reverse non-equilibrium molecular dynamics (RNEMD) simulation is used to investigate the rheological property of the mixed solutions, the CTAC/NaSal solution and the PAM solution. The molecular dynamics simulation demonstrates that the viscosity of the CTAC/PAM/NaSal solution is significantly higher than that of the CTAC/NaSal solution, mainly because the surfactant micelles interacted with the polymer and formed rod-like micelles.

在这项研究中，使用粗粒分子动力学模拟研究了阳离子表面活性剂十六烷基三甲基氯化铵（CTAC）和非离子聚合物聚丙烯酰胺（PAM）在添加水杨酸钠（NaSal）作为抗衡离子盐的水溶液中的自组装。 CGMD）。微观结构演变表明，在混合溶液中，表面活性剂胶束易于与聚合物缔合，并可以形成具有相互连接的网络结构的CTAC和PAM的新复合物，这可以归因于疏水性相互作用，酰氨基与乙酰氨基头之间的吸引力。 CTAC，以及Sal之间的吸引力^-和酰氨基。不同位置的径向分布函数的计算也证明了表面活性剂和聚合物的聚集体。然后使用反向非平衡分子动力学（RNEMD）模拟来研究混合溶液，CTAC / NaSal溶液和PAM溶液的流变性。分子动力学模拟表明，CTAC / PAM / NaSal溶液的粘度明显高于CTAC / NaSal溶液的粘度，这主要是因为表面活性剂胶束与聚合物相互作用并形成了棒状胶束。