The coordination number (CN) of each ion pair was calculated by integrating the partial PDF to its first minima and compared with previous studies in Table . We noticed that the Ca-Cl coordination number in pure CaCl 2 and the Na-Cl coordination number in pure NaCl are around 6.33 and 5.40 respectively, which are close to their crystalline state value of 6. Ca 2+ is surrounded with more Cl -within the 1st coordination shell in the molten state than in the crystalline state, while Na + is surrounded by fewer. In the NaCl-CaCl 2 mixture, the coordination number for both Na-Cl and Ca-Cl decreases as the NaCl content increases.