Research of seawater freezing based on TIP4P/ICE potential: A new algorithm for generating proton disordered ice Ih

LD Shen and WH Gai and LW Qin and RF Zhou and SH Li, CHEMICAL PHYSICS LETTERS, 786, 139182 (2022).

DOI: 10.1016/j.cplett.2021.139182

We proposed a new algorithm to generate proton disordered ice Ih, which greatly improves the operation efficiency. The direct coexistence technology was used to simulate the freezing of aqueous solution of TIP4P/Ice water and NaCl under seawater concentration. Taking the water freezing point at normal pressure of 273.15 K as the reference point of the simulated temperature, the doping of salt ions and the growth of ice were observed at three temperatures. The results presented that only a small amount of chloride ions were found to be doped into the structure of the growing ice, no sodium ions were observed.

Return to Publications page