In simulation, No-charge short range intermolecular interactions and charge-charge short range interactions were calculated respectively by Lennard-Jones potential function(or Buckingham Exp-6 potential function) and Columbian potential function.

• 模拟过程中,分别采用Lennard-Jones 势能模型(或Buckingham Exp-6 势能模型)及哥伦布势能函数计算分子间的非电荷近程相互作用势能及电荷间的近程作用势能。