摘要
作耗散颗粒动力学模拟(DPD)方法研究了部分水解聚丙烯酰胺(HPAM)与十二烷基氧丙基-β-羟基三甲基溴化胺(C12NBr)之间的相互作用。在三维模拟格子中,聚合物链均方末端距r2随着表面活性剂质量分数的增加,呈现一种首先减小,接着增加,然后又减小的趋势。构型和结构分析表明C12NBr的加入能够引起聚合物链的二面角分布发生改变,这意味着C12NBr与HPAM发生了相互作用。同时DPD三维模拟格子可以直观地表现表面活性剂/聚合物体系的聚集形态。结果表明:分子模拟可以作为实验的一种补充,在介观层次上提供信息。
The interaction between partially hydrolyzed polyacryamide(HPAM)and dodecyl-oxypropyl-β-hydroxyl trimethy-ammonium bromide(C12NBr)has been studied using dissipative particle dynamics(DPD)simulation.With the increase of surfactant concentration,the mean square end-to-end distance r2of polymer chain firstly increased,then reduced,and increased again.The analysis of structure shows that the dihedral of polymer chain changed if C12NBr was added in the polymer system,it indicates that the interaction between polymer and surfactant occurs.And the aggregates of polymer and surfactant can be shown using the DPD simulated cell.One conclusion is that molecular simulation can be considered as an adjunct to experiments.
出处
《日用化学工业》
CAS
CSCD
北大核心
2002年第6期1-5,共5页
China Surfactant Detergent & Cosmetics
基金
山东省自然科学基金资助项目(Y2001B08)
