Effect of additive concentration on water solution under vacuum ambient: A molecular dynamics simulation study

Abstract

In order to explore the effect of different concentrations of additives on aqueous solution in vacuum ambient, this paper uses molecular dynamics simulation method to study different concentrations of magnesium chloride (MgCl2) aqueous solution, ethylene glycol aqueous solution and nano iron oxide (nano-Fe3O4) aqueous solution. The radial distribution function of atoms, the water molecules’ self-diffusion coefficient and the type and number of hydrogen bonds are analyzed in detail. The dynamic behavior between water molecules and chloride and alcohol molecules in the solution is revealed. The results show that the additives affect the crystallization of the solution by inhibiting the self-diffusion rate of water molecules, and the iron oxide nanoclusters exhibit the most obvious behavior. Meanwhile, the added additives can also restrain the formation of hydrogen bonds between water molecules in solution. This suppresses the hydrogen bonds between two water molecules. At the same time, it reduces the diffusivity of water molecules. These effects weaken the tendency of water molecules to migrate to the nucleus, and can curb the nucleation and growth of ice crystals in the aqueous solution to a certain extent. This research will provide reference value in the selection of ice-making working fluid. Nano-iron oxide has better performance than MgCl2, and glycol solution is not conducive to vacuum ice making.