Electrochimica Acta ( IF 5.5 ) Pub Date : 2020-01-23 , DOI: 10.1016/j.electacta.2020.135747 Jacek Kłos , Stanisław Lamperski
Results are presented of canonical ensemble Monte Carlo simulations of molten salt electrical double layers. Electrode surface atoms and ions are modelled as soft spheres with the use of the Lennard-Jones potential. Ions and electrode atoms have the same diameter but differ in the applied energetic Lennard-Jones parameter values. The electrode surface consists of C (graphite), Hg or Pb atoms. The values of the applied parameters allow a comparison of the results obtained with those of real systems. The paper presents such results as: ion distributions, the mean electrostatic potential and differential capacitance. The differential capacitance values are collated with theoretical and experimental results. The capacitance curves obtained by simulations are flatter than experimental ones. The theoretical capacitance values, in contrast to the experimental ones, are smaller at the positive electrode potentials and this difference is due to the occurrence of chemical bonding between anions and electrode surface in experimental systems.
中文翻译:
考虑Lennard-Jones势的熔融盐中的双电层
给出了熔融盐双电层的典型合奏蒙特卡洛模拟结果。使用Lennard-Jones势能将电极表面的原子和离子建模为软球。离子和电极原子的直径相同,但所施加的高能Lennard-Jones参数值不同。电极表面由C(石墨),Hg或Pb原子组成。所应用参数的值允许将获得的结果与实际系统的结果进行比较。本文介绍了以下结果:离子分布,平均静电势和差分电容。差分电容值与理论和实验结果进行比较。通过仿真获得的电容曲线比实验曲线更平坦。理论电容值