电场
钠
分子动力学
电阻率和电导率
化学
材料科学
机械
化学物理
物理
计算化学
量子力学
有机化学
作者
Jérôme Delhommelle,Peter T. Cummings,Janka Petravic
摘要
We use nonequilibrium molecular-dynamics (NEMD) simulations to characterize the response of a fluid subjected to an electric field. We focus on the response for very weak fields. Fields accessible by conventional NEMD methods are typically of the order of 109Vm−1, i.e., several orders of magnitude larger than those typically used in experiments. Using the transient time-correlation function, we show how NEMD simulations can be extended to study systems subjected to a realistic dc electric field. We then apply this approach to study the response of molten sodium chloride for a wide range of dc electric fields.
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