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Research of Seawater Freezing Based on TIP4P/ICE Potential: A New Algorithm for Generating Proton Disordered Ice Ih

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Abstract 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… Click to show full abstract

Abstract 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.

Keywords: proton disordered; new algorithm; disordered ice; tip4p ice; ice

Journal Title: Chemical Physics Letters
Year Published: 2022

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