Agosta Lorenzo, Dzugutov Mikhail, Hermansson Kersti
Department of Chemistry-Ångström, Uppsala University, S-75121 Uppsala, Sweden.
J Chem Phys. 2021 Mar 7;154(9):094708. doi: 10.1063/5.0039693.
We report an ab initio molecular dynamics (MD) simulation investigating the effect of a fully hydrated surface of TiO on the water dynamics. It is found that the universal relation between the rotational and translational diffusion characteristics of bulk water is broken in the water layers near the surface with the rotational diffusion demonstrating progressive retardation relative to the translational diffusion when approaching the surface. This kind of rotation-translation decoupling has so far only been observed in the supercooled liquids approaching glass transition, and its observation in water at a normal liquid temperature is of conceptual interest. This finding is also of interest for the application-significant studies of the water interaction with fully hydrated nanoparticles. We note that this is the first observation of rotation-translation decoupling in an ab initio MD simulation of water.
我们报告了一项从头算分子动力学（MD）模拟，研究了TiO完全水合表面对水动力学的影响。研究发现，在靠近表面的水层中，体相水的旋转和平动扩散特性之间的普遍关系被打破，随着接近表面，旋转扩散相对于平动扩散表现出逐渐减慢的趋势。这种旋转-平动解耦迄今为止仅在接近玻璃化转变的过冷液体中观察到，而在正常液体温度的水中观察到这一现象具有概念上的意义。这一发现对于水与完全水合纳米颗粒相互作用的重要应用研究也具有重要意义。我们注意到，这是在水的从头算MD模拟中首次观察到旋转-平动解耦现象。
