Dipartimento di Scienze, Università degli Studi Roma Tre, Via della Vasca Navale 84, 00146 Roma, Italy.
J Chem Phys. 2013 May 28;138(20):204503. doi: 10.1063/1.4807601.
We have determined the microscopic structure of water within a water/oil emulsion, by combining neutron diffraction data, exploiting the isotopic H/D substitution, and a fully atomistic Monte Carlo simulation of a portion of a water droplet, containing the water/oil interface. The dependence of the data on the simulation box size and the reliability of the water-water radial distribution functions are discussed. Although water in the emulsion forms shorter and stronger hydrogen bonds compared to pure bulk water, its overall microscopic structure looks more disordered.
我们通过结合中子衍射数据、利用氘代同位素以及对包含油水界面的部分水滴进行全原子蒙特卡罗模拟，确定了水/油乳液中水分子的微观结构。讨论了数据对模拟盒大小的依赖性和水分子径向分布函数的可靠性。尽管乳液中的水与纯体相比形成了更短、更强的氢键，但它的整体微观结构看起来更加无序。
