Duan Baogen, Zhang Xiongfei, Qiao Baofu, Kong Bin, Yang Xiaozhen
Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Science and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
J Phys Chem B. 2009 Jul 2;113(26):8854-9. doi: 10.1021/jp8108545.
Dissipative particle dynamics simulations were utilized to simulate a model surfactant solution-air system. Amphiphilic surfactant molecules were modeled as dimers composed of a hydrophilic head and a hydrophobic tail. With a simple model, the influence of conservative interaction parameters on the surfactant's properties, including surfactant efficiency and critical micelle concentration (CMC), was investigated in the present research. It is not the surfactant total concentration, but the bulk concentration, that should be employed to achieve the right surfactant properties. It is found that the adjustment of interaction between water and head or air and tail (a(WH) or a(AT)) will result in the obvious change in surfactant efficiency. The parameter that affects CMC the most significantly is the interaction between water and tail (a(WT)). On the basis of the findings about the relationship between conservative interaction parameters and surfactant behaviors, we varied the interaction parameters and simulated a real ionic surfactant system with different tail lengths.
耗散粒子动力学模拟被用于模拟一个模型表面活性剂溶液 - 空气系统。两亲性表面活性剂分子被建模为由一个亲水头部和一个疏水尾部组成的二聚体。在本研究中，使用一个简单模型研究了保守相互作用参数对表面活性剂性质的影响，包括表面活性剂效率和临界胶束浓度（CMC）。要获得正确的表面活性剂性质，应使用的是本体浓度而非表面活性剂总浓度。研究发现，调整水与头部或空气与尾部之间的相互作用（a(WH) 或 a(AT)）会导致表面活性剂效率发生明显变化。对 CMC 影响最显著的参数是水与尾部之间的相互作用（a(WT)）。基于关于保守相互作用参数与表面活性剂行为之间关系的研究结果，我们改变了相互作用参数，并模拟了具有不同尾部长度的真实离子表面活性剂系统。
