Prediction of the Critical Micelle Concentration of Nonionic Surfactants by Dissipative Particle Dynamics Simulations
Prediction of the Critical Micelle Concentration of Nonionic Surfactants by Dissipative Particle Dynamics Simulations
复制标题
DOI：
10.1021/jz400066k
复制
发表时间：
2013-03-07
影响因子：
5.7
通讯作者：
Neimark, Alexander V.
中科院分区：
文献类型：
--
作者：
Vishnyakov, Aleksey;Lee, Ming-Tsung;Neimark, Alexander V.
表面活性剂溶液的胶束化是自然体系和工艺过程中普遍存在的现象，其理论描述代表了胶体体系物理化学的基石问题之一。然而，通过实验数据证实的定量建模的成功尝试仍然有限。我们表明，第一次，严格定义的软排斥相互作用和刚性参数的耗散粒子动力学是能够预测非离子表面活性剂的胶束自组装。这是实现由于一种新的方法，建议通过拟合的无限稀释的活性系数的二元溶液形成的参考化合物，代表粗粒度的片段的表面活性剂分子，用于定义的相互作用参数。使用这种新的参数化方案，我们得到了定量的协议与实验的临界胶束浓度和聚集数为几个典型的表面活性剂的不同化学结构，所提出的方法可以扩展到各种胶体和聚合物系统以外的非离子表面活性剂的解决方案。
Micellization of surfactant solutions is a ubiquitous phenomenon in natural systems and technological processes, and its theoretical description represents one of the cornerstone problems in the physical chemistry of colloidal systems. However, successful attempts of quantitative modeling confirmed by experimental data remains limited. We show, for the first time, that the dissipative particle dynamics with rigorously defined soft repulsion interaction and rigidity parameters is capable of predicting rnicellar self-assembly of nonionic surfactants. This is achieved due to a novel approach suggested for defining the interaction parameters by fitting to the infinite dilution activity coefficients of binary solutions formed by reference compounds that represent coarse-grained fragments of surfactant molecules. Using this new parametrization scheme, we obtained quantitative agreement with the experimental critical micelle concentration and aggregation number for several typical surfactants of different chemical structures The proposed approach can be extended to various colloidal and polymeric systems beyond nonionic surfactant solutions.