Complexes responsible for ionic transport in LiCl‐KCl eutectic melt

DFT calculations using DMol software at the DNP/UHF/BLYP level were firstly performed in order to determine the more stable isolated chloro‐complexes of lithium and/or potassium cations. An Inverse Isotropic Monte Carlo technique was then used for obtaining a 3‐D model of this melt from the pair correlation functions computed by Lantelme and Turq. At last, DFT calculation derived complexes were looked for in the melt model using a lab‐made software. This procedure showed the presence of LiCl2− and K2Cl+ complexes in molten KCl eutectic. This procedure allows a better understanding of the structure of melt and suggests answers to some phenomena that occur in molten salts such as the Chemla effect.