In this work, we focus on the screening of aqueous zinc ion battery (AZIB) electrolytes, which is a typical problem as stated above. AZIB is gaining popularity because of its low cost and non-flammability. Aqueous electrolytes also exhibit ionic conductivity one to two orders of magnitude higher than organic electrolytes, making them a promising alternative energy storage technology. However, compared to commercial organic electrolytes, which is a relatively more mature technology, AZIB still suffers from a number of problems, such as the stability of electrode materials 11 and the modulation of solid electrolyte interphases (SEI). One of the key issues in AZIB is that aqueous electrolytes are easy to freeze, deteriorating battery performance at low temperatures. Consequently, it is necessary to optimize organic additives and salt concentrations to prevent freezing and increase conductivity at low temperatures, complicating the design of the electrolyte formula. As stated above, highthroughput virtual screening based on MD simulation can be helpful in electrolyte design, but is currently hindered by two major difficulties: