Duff Nathan, Mann Elizabeth K, Lacks Daniel J
Department of Chemical Engineering, Case Western Reserve University, Cleveland, Ohio 44106, USA.
Langmuir. 2008 May 6;24(9):4456-60. doi: 10.1021/la8003307. Epub 2008 Mar 27.
Molecular dynamics simulations are used to determine how the presence of a water surface affects the way that bent-core surfactant molecules interact with one another. The simulations are carried out for isolated pairs of bent-core molecules, and for pairs of bent-core molecules on a water surface. The results show that the water surface fundamentally alters the nature of the interaction between the bent-core molecules: a stable complex is formed when the two molecules are on the water surface, but not for an isolated pair of molecules. This difference occurs because the water surface constrains the internal structure and orientation of the molecules, which makes the packing of the molecules into a stable complex more thermodynamically favorable.
分子动力学模拟用于确定水表面的存在如何影响弯曲核表面活性剂分子之间的相互作用方式。对孤立的弯曲核分子对以及水表面上的弯曲核分子对进行了模拟。结果表明，水表面从根本上改变了弯曲核分子之间相互作用的性质：当两个分子位于水表面时会形成稳定的复合物，但对于孤立的分子对则不会。这种差异的出现是因为水表面限制了分子的内部结构和取向，这使得分子堆积成稳定的复合物在热力学上更有利。
