title: New force field for molecular simulation of guanidinium-based ionic liquids.
abstract: 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.
authors.affiliation: Research Laboratory of Green Chemistry and Technology, Institute of Process Engineering, Chinese Academy of Sciences, 100080 Beijing, China.
authors.forename: Xiaomin
authors.initials: X
authors.lastname: Liu
authors.forename: Suojiang
authors.initials: S
authors.lastname: Zhang
authors.forename: Guohui
authors.initials: G
authors.lastname: Zhou
authors.forename: Guangwen
authors.initials: G
authors.lastname: Wu
authors.forename: Xiaoliang
authors.initials: X
authors.lastname: Yuan
authors.forename: Xiaoqian
authors.initials: X
authors.lastname: Yao