Kurnakov Institute of General and Inorganic Chemistry, RAS, Moscow, Russia.
Phys Rev Lett. 2011 Sep 9;107(11):117601. doi: 10.1103/PhysRevLett.107.117601. Epub 2011 Sep 8.
Dielectric relaxation in liquid water is studied using molecular dynamics (MD) simulations in the temperature range of 240 to 340 K at atmospheric pressure. The main dielectric and fast relaxation mode are identified in the spectra of dipole moment autocorrelation functions. The microscopic origin of the fast dielectric relaxation process, which takes place on a time scale of subpicoseconds at room temperature, is discussed. A new hypothesis for the fast dielectric mode is presented. It is based on the assumption of the intrawell rotational relaxation taking place during the waiting period between thermally activated large angle jumps occurring in the course of changing H-bond partners.
使用分子动力学（MD）模拟在大气压下的 240 至 340 K 的温度范围内研究了液态水中的介电弛豫。在偶极矩自相关函数的光谱中识别出主要的介电和快速弛豫模式。讨论了室温下在亚皮秒时间尺度上发生的快速介电弛豫过程的微观起源。提出了快速介电模式的新假设。它基于这样的假设，即在氢键供体和受体发生变化过程中，热激活的大角度跳跃之间的等待期间，腔内的旋转弛豫发生。
