Abstract
Nowadays, energy conversion has become a crucial issue and green energy scientists are devoted to enhancing energy transfer efficient without pollution. The concentrated solar power system is a remarkable method that generates electric power by storing solar energy in daytime and releasing it at night so that electric power can be produced all days long. Additionally, we can recover the waste heat from industrial appliances and store the thermal energy for power regeneration in some other time at some other places. This is better than direct electric energy storage which has serious leakage problems. For thermal storage materials, we used inorganic salts which remain ionic solids at room temperature and melted to molten salts at high temperature. That material typically was mixed by enormous inorganic salts. Therefore, we mixed three most common nitrates (LiNO3, NaNO3 and KNO3) to find out the specific proportion of mixture which had best storage performance. The methodology of this research combined the computational quantum mechanics with molecular dynamics to predict the properties of molten salt mixtures with different proportion at various temperatures. For simulations, we build the realistic molecular model in the NPT ensemble. At first, the heat/mass transfer properties of the pure substance will be calculated to compare with experimental result, in order to verify the correctness of this method. Then, mixed three pure substance to mixtures and tuned the mixtures to calculate the important properties of thermal storage, like thermal conductivity, heat capacity, viscosity and melting point. It is expected to find out the proportion of mixtures which have the best thermal storage performance and can be used to replace expensive experiments. Furthermore, the simulation results can be used to build up the Big Data databases for future thermal storage research.