Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems.

The protocol presented in this study is applied to four different types of systems, namely, (i) molten NaCl, (ii) NaCl and LiCl aqueous solutions, (iii) solution of ionic liquid with two solvents, and (iv) NaX zeolites in the anhydrous and hydrated states. The main advantages of the proposed protocol are simplicity of implementation (eliminating the need to store individual ion trajectories), reliability (low electric field, linear response, no perturbation of the equations of motion by a thermostat), and a wide range of applications. The estimated contribution of field-induced drift motion of ions to kinetic energy appears very low, justifying the use of standard kinetic energy in the method. For each system, the reported influence of temperature, ion concentration, solvent nature, or hydration is correctly predicted.