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

被引：6

作者：

Shen, Lidi ^{[1
]}

Gai, Wenhao ^{[2
]}

Qin, Luwen ^{[1
]}

Zhou, Runfa ^{[1
]}

Li, Shuhong ^{[1
]}

机构：

[1] Southeast Univ, Sch Energy & Environm, Nanjing, Peoples R China

[2] Harbin Inst Technol, Sch Comp Sci & Technol, Harbin, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2022年 / 786卷

关键词：

Algorithm; Proton disordered ice Ih; Direct coexistence; Freezing; Ions doped; MOLECULAR-DYNAMICS; DESALINATION; WATER; NACL; SIMULATIONS; KINETICS; LIQUID; MODEL; SALT;

D O I：

10.1016/j.cplett.2021.139182

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：8

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