极性反转表面活性剂在非极性溶剂中能自组装吗
Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents
摘要：
采用全原子和粗粒混合粒子场分子动力学模拟研究了极性相反的表面活性剂在水和环己烷中的自组装过程。与传统的表面活性剂不同，在最近的实验中提出的研究中的分子由刚性和紧凑的疏水金刚烷部分和长而柔软的三甘醇尾部形成。在水中，我们报告形成稳定的反胶束与金刚烷头部分组一起成为一个疏水的核心，和尾巴形成氢键与水。相比之下，微秒级模拟没有提供在环己烷中形成稳定胶束的证据。通过与实验扩散常数和小角X射线散射强度的比较验证计算结果，我们表明，在实验室热力学条件下的混合物驻留在超临界区域的相图，聚集和自由的表面活性剂状态共存于溶液中。我们的模拟还提供了有关如何逃离这个区域，产生化学稳定的胶束聚集体的迹象。
英文摘要：
We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dynamics simulations. Unlike conventional surfactants, the molecule under study, proposed in a recent experiment, is formed by a rigid and compact hydrophobic adamantane moiety, and a long and floppy triethylene glycol tail. In water, we report the formation of stable inverted micelles with the adamantane heads grouping together into a hydrophobic core, and the tails forming hydrogen bonds with water. By contrast, microsecond simulations do not provide evidence of stable micelle formation in cyclohexane. Validating the computational results by comparison with experimental diffusion constant and small-angle X-ray scattering intensity, we show that at laboratory thermodynamic conditions the mixture resides in the supercritical region of the phase diagram, where aggregated and free surfactant states co-exist in solution. Our simulations also provide indications about how to escape this region, to produce thermodynamically stable micellar aggregates.
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