From the MD simulation trajectory, we calculated the partial pair distribution function (PDF) of NaCl-CaCl 2 across multiple compositions from pure CaCl 2 (1200 K), NaCl-2CaCl 2 (903 K), NaCl-CaCl 2 (813 K), and 2NaCl-CaCl 2 (923 K) to pure NaCl (1148 K). The simulation temperature and compositions for mixtures were chosen to be consistent with the study of Igarashi et al. The partial PDF functions are Fourier transformed to obtain partial structure factors and then weighted according to the Faber-Ziman formalism to obtain the total X-ray structure factor, which was then Fourier transformed to the total pair distribution function . The total PDF is visualized in Figure . The first peak of the total PDF corresponds to the cation-anion interaction (i.e., Na-Cl and Ca-Cl) in the first coordination shell. As Na-Cl and Ca-Cl bond lengths are very close (i.e., 2.70 vs. 2.71 Å), the composition change causes minimal changes in the first peak position of the total PDF. The second peak of the total PDF is mainly from the Cl-Cl interaction, the length of which increases as the NaCl content increases as shown in Figure . This agrees with the x-ray diffraction (XRD) experimental results reported by Igarashi et al. This change is further supported by the Cl-Cl partial PDF data (Figure ).