Molecular dynamics simulation of acyclic guanidinium-based ionic liquids

Molecular dynamics simulations were performed based on the all-atom (AA) force fields for three kinds of acyclic guanidinium-based ionic liquids (ILs), which composed by dimethyldihexylguanidinium cation and three different types of anions. The force field parameters were developed based on our previous work for guanidinium-based ILs [X. Liu, S. Zhang, G. Zhou, G. Wu, X. Yuan, X. Yao, J. Phys. Chem. B 110 (2006) 12062–12071; X. Liu, G. Zhou, S. Zhang, G. Wu, G. Yu, J. Phys. Chem. B 111 (2007) 5658–5668]. Validation was carried out by comparing simulation densities with experimental data, and they are in good agreement. Dynamics properties including the coefficient of self-diffusions, viscosities and molar conductivities for these ILs were predicted. To depict the microscopic structures of the ILs, both spatial distribution functions and radial distribution functions were investigated.