Formation of microemulsion particles with surfactant——A coarse-grained molecular dynamics simulation study
Formation of microemulsion particles with surfactant——A coarse-grained molecular dynamics simulation study
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DOI：
10.1360/032013-169
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发表时间：
2013-11
期刊：
影响因子：
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通讯作者：
Sijia Tong;Fenglei Cao;Liang Xin;Huai Sun
中科院分区：
文献类型：
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作者：
Sijia Tong;Fenglei Cao;Liang Xin;Huai Sun
为了支持微乳液在各个领域的应用，了解表面活性剂分子如何影响微乳液颗粒的形成具有重要的意义。本文采用分子动力学模拟与马提尼力场耦合的方法，研究了表面活性剂对微乳液颗粒形成的影响。以正十二烷（C12H26）和十二烷基硫酸钠（SDS）为模型，分别代表油分子和表面活性剂分子。采用12个模拟箱，分别装不同浓度的C12H26和SDS，模拟运行100 ns。模拟结果表明，在不添加表面活性剂的情况下，体系的相分离速度很快，并且伴随着势能的降低。对于添加表面活性剂的体系，同时观察到被表面活性剂覆盖的稳定油颗粒。微乳颗粒形成的初始动力学特征可近似表示为二级反应，其活化能估计为14.6 kJ/mol。
It is of great interest to understand how surfactant molecules influence the formation of micro-emulsion particles in order to support application of microemulsions in various fields. In this paper, the effect of surfactants on the formation of microemulsion particles was studied using molecular dynamics simulations coupled with Martini force field. n -Dodecane (C12H26) and sodium dodecyl sulfate (SDS) were used as the models-representing oil and surfactant molecules respectively. Twelve simulation boxes containing C12H26 and SDS with different concentrations were used in simulations running for 100 ns. Simulation results showed that the phase separations occurred rapidly for systems without surfactants, and were accompanied with decreases of potential energies. For the systems with surfactants, stable oil particles covered by surfactants were observed in the same time. The initial kinetic characteristic of the formation of microemulsion particles can be expressed as the second order reaction approximately, and the activation energy is estimated to be 14.6 kJ/mol.