(86e) A Novel Coarse-Grained Model with Explicit Hydrogen Bond for Imidazolium-Based Ionic Liquids

Our recent research discovered that it was mainly the Z-bond interaction in ionic liquids(ILs) that determines the properties of ILs which are inherently different from the conventional molten salt and aqueous solution. A new, non-polarizable force field model with explicit hydrogen bond forms for imidazolium-based ionic liquids has been developed. The hydrogen bond interactions were refined to reproduce the potential surface by the density functional theory with a new explicit hydrogen bonds. The advantages of the proposed methods with explicit hydrogen bonds are clarity, simplicity, and flexibility, and it can reproduce experimental heats of vaporization, diffusion coefficients, viscosities of ILs very well. It can be easily improved the micro structures in the area with hydrogen bonds. We developed a novel coarse-grained(CG) model for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl](n =2, 4, 6, 8, 10, 12)) with explicit hydrogen in the imidazolium ring for adding hydrogen bond partition. Many properties such as density, radial distribution functions, self-diffusion coefficient, mean square displacement of ILs were compared to verify the correctness of this CG model. Simulation results revealed that CG simulation results of [Cnmim][Cl] show good agreement with all-atom simulation results and experimental data. The novel CG model for the imidazolium-based ionic liquids would promote the development of large-scale simulation of IL system.