Tests of the Stokes–Einstein Relation through the Shear Viscosity Activation Energy of Water
Tests of the Stokes–Einstein Relation through the Shear Viscosity Activation Energy of Water
复制标题
通过水的剪切粘度活化能检验斯托克斯爱因斯坦关系
DOI：
10.1021/acs.jpcb.9b04647
复制
发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Thompson, Ward H.
中科院分区：
文献类型：
--
作者：
Mendis, Camina H.;Piskulich, Zeke A.;Thompson, Ward H.
一种方法，用于计算活化能的剪切粘度的液体从模拟在一个单一的温度演示。重要的是，该方法提供了一种将活化能严格分解为不同运动和相互作用的贡献的途径，例如，动能、库仑能和Lennard-Jones能，否则无法获得。该方法是通过应用到环境条件下的液态水的情况下示出。的剪切粘度活化能及其组件进行检查和比较的时间尺度的扩散和重新取向，以前已经计算出的类似结果，提供了一个测试的斯托克斯-爱因斯坦关系的水。
A method for calculating the activation energy for the shear viscosity of a liquid from simulations at a single temperature is demonstrated. Importantly, the approach provides a route to the rigorous decomposition of the activation energy into contributions due to different motions and interactions, e.g., kinetic, Coulombic, and Lennard-Jones energies, that are otherwise not accessible. The method is illustrated by application to the case of liquid water under ambient conditions. The shear viscosity activation energy and its components are examined and compared to the analogous results for the time scales of diffusion and reorientation that have been previously calculated, providing a test of the Stokes–Einstein relation for water.