New force field for molecular simulation of guanidinium-based ionic liquids

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N, N, N', N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include ( 1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and ( 2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics ( MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions ( RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.