de Souza Vanessa K, Wales David J
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Phys Rev Lett. 2006 Feb 10;96(5):057802. doi: 10.1103/PhysRevLett.96.057802. Epub 2006 Feb 8.
On short time scales an underlying Arrhenius temperature dependence of the diffusion constant can be extracted from the fragile, super-Arrhenius diffusion of a binary Lennard-Jones mixture. This Arrhenius diffusion is related to the true super-Arrhenius behavior by a factor that depends on the average angle between steps in successive time windows. The correction factor accounts for the fact that on average, successive displacements are negatively correlated, and this effect can therefore be linked directly with the higher apparent activation energy for diffusion at low temperature.
在短时间尺度上，二元 Lennard-Jones 混合物的脆弱、超阿仑尼乌斯扩散中，可以提取出扩散常数潜在的阿仑尼乌斯温度依赖性。这种阿仑尼乌斯扩散与真正的超阿仑尼乌斯行为之间存在一个与连续时间窗口中步长之间的平均角度有关的因子。该校正因子考虑了这样一个事实，即平均而言，连续位移是负相关的，因此这种效应可以直接与低温下扩散的较高表观活化能联系起来。
