A novel coarse-grained (CG) model for poly (1-vinyl-3-ethylimidazolium) tetrafluoroborate ([PVEim][BF₄]) was developed with the all-atom (AA) molecular dynamics simulations as a benchmark. In this model, the bonded and non-bonded potential parameters of CG force field were obtained by Boltzmann and iterative Boltzmann inversion, respectively. The simulation results show that the novel CG model can accurately describe the structural characteristics and reproduce the thermodynamic properties comparing with the AA force field model. The deviation of densities values between CG model and experiment was within 5% at 298 K. This work can be a useful guide to the computational for large-scale PILs systems.

以全原子（AA）分子动力学模拟为基准，开发了聚（1-乙烯基-3-乙基咪唑鎓）四氟硼酸酯（[PVEim] [BF ₄ ]）的新型粗粒（CG）模型。在该模型中，分别通过Boltzmann和迭代Boltzmann反演获得了CG力场的键合和非键合电势参数。仿真结果表明，与AA力场模型相比，新型CG模型能够准确地描述结构特征并重现热力学性质。CG模型和实验之间的密度值在298 K时的偏差在5％以内。这项工作可以为大规模PIL系统的计算提供有用的指导。