Polarizable All-atom Model

Because the interactions of ionic liquids are mainly governed by the electrostatic interactions, the polarizability of atoms are expected to have big influence. Based on the non-polarizable all-atom model employing AMBER force field, a fast propagating approach similar in spirit of the Car-Parinello method has been used to solve the many-body polarizable problem. In this method the induced dipole degrees of freedom are coupled to a heat bath with a very low temperature (~0.1 K) separated from the system heat bath to keep them evolving on the adiabatic surface. The isotropic atomic polarizabilities are determined by fitting the anisotropic molecular polarizabilities of the ions. The polarizable model brings the atomistic simulation results closer to the experimental data.

 

 

 

 

 

 

 

 

 

Fig. 2: Polarizable all-atom model gives different ion arrangement thatn the non-polarizable model.