## 4 Conclusions  
In this paper, comprehensive molecular dynamics simulations have been carried out to calculate local structure and transport properties of molten alkali chlorides ternary systems. Densities of the liquid phases obtained from simulations were underestimated by 5.7% of the experimental values. Shear viscosities calculated by the RNEMD method, as well as the ionic conductivity, were in good agreement with experimental data. The BMHFT force field combined with the Larsen combination rule and the correction factor used in this study did a reasonable job of capturing the molten phase properties of the ternary salts. The liquid structures were fully calculated to analyze the influence of the temperature and component on the local structures of molten salts. The result suggested that ion clusters were formed in liquid as temperature increased, which has an influence on the macro-properties. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Therefore, the self-diffusion coefficients and ionic conductivity showed positive dependences on both the LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radius of each ion and the coordination stability of cations, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties. In the system, the properties changed significantly beyond a 60% LiCl concentration, which should be noted in applications. Figure 13: The potential of the mean force for breaking the A\({}^{+}\)-Cl\({}^{-}\) ”bond’ in the various systems at 1100 K.  
**Author Contributions:** Conceptualization, [PERSON] ([PERSON]), [PERSON] ([PERSON]), H.N. ; Methodology, [PERSON] ([PERSON]); Software, [PERSON] ([PERSON]); H.N. ; Validation, [PERSON] ([PERSON]), H.N. ; Formal Analysis, [PERSON] ([PERSON]); Investigation, [PERSON] ([PERSON]); Resources, G.L. ; Data Curation, [PERSON] ([PERSON]); Writing-Original Draft Preparation, [PERSON] ([PERSON]); Writing-Review & Editing, [PERSON] ([PERSON]), H.N. ; Visualization, [PERSON] ([PERSON]); Supervision, G.L., J.Y. ; Project Administration, G.L. ; Funding Acquisition, G.L. **Funding:** This research was funded by National Natural Science Foundation Project of China (Grant U1407202 and Grant U1407126). **Conflicts of Interest:** The authors declare no conflict of interest. **Nomenclature**  
\(U_{ij}\): Born-Mayer-Huggins-Tosi-Fumi potential \(q_{i},\ q_{j}\): Charge of ion \(i,j\) \(r_{ij}\): Distance between particle \(i\) and \(j\) \(B_{ij},\ A_{ij}\): Born-Mayer-Huggins repulsive parameters \(\rho\): The hardness parameter \(\sigma_{i},\ \sigma_{j}\): Born-Mayer-Huggins repulsive parameters-crystal ionic radii \(M\): Atomic mass \(T\): Temperature of the system (units: K) \(\rho_{density}\): The density of the system (units: g/cm\({}^{3}\)) \(k_{B}\): The Boltzmann constant \(D\): The self-diffusion coefficient \(v_{x}\): X component of velocity \(\eta\): The shear viscosity \(\sigma^{\prime}\): The hydrodynamic radius \(i\): Particle \(i\) \(j\): Particle \(j\): \(r_{\rm max}\): The first peak position of pair radial distribution function(units: A) \(h_{\rm max}\): The first peak height of pair radial distribution function \(r_{\rm min}\): The first minimum of pair radial distribution function(units: A) \(N\): Average coordination numbers  
**Appendix A**  
The temperature influence of each ion pair in different compositions systems. Figure A1: PDFs of like cation-cation pairs in the four ternary systems (A-2, A-4, A-6, and A-8) at 900 K, 1000 K, 1100 K, 1200 K, and 1500 K.  
Figure 17: PDFs of unlike cation-cation pairs in the four ternary systems (A-2, A-4, A-6, and A-8) at 900 K, 1000 K, 1100 K, 1200 K, and 1500 K.  
Figure 17: PDFs of unlike charge pairs in the four ternary systems (A-2, A-4, A-6, and A-8) at 900 K, 1000 K, 1100 K, 1200 K, and 1500 K.  
Figure A5: The coordination numbers distribution of four compositions at various temperatures: Li-Cl. Figure A6.