Saturated sodium chloride solution under an external static electric field: A molecular dynamics study

doi:10.1088/1674-1056/24/12/126402

中国物理B ›› 2015, Vol. 24 ›› Issue (12): 126402-126402.doi: 10.1088/1674-1056/24/12/126402

• SPECIAL TOPIC—8th IUPAP International Conference on Biological Physics • 上一篇下一篇

Saturated sodium chloride solution under an external static electric field: A molecular dynamics study

任淦^{a b}, 王延颋^a

a State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China;
b University of Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2015-05-02 修回日期:2015-06-30 出版日期:2015-12-05 发布日期:2015-12-05
通讯作者: Wang Yan-Ting E-mail:wangyt@itp.ac.cn
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2013CB932804) and the National Natural Science Foundation of China (Grant Nos. 91227115, 11274319, and 11421063).

Saturated sodium chloride solution under an external static electric field: A molecular dynamics study

Ren Gan (任淦)^{a b}, Wang Yan-Ting (王延颋)^a

a State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China;
b University of Chinese Academy of Sciences, Beijing 100190, China

Received:2015-05-02 Revised:2015-06-30 Online:2015-12-05 Published:2015-12-05
Contact: Wang Yan-Ting E-mail:wangyt@itp.ac.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2013CB932804) and the National Natural Science Foundation of China (Grant Nos. 91227115, 11274319, and 11421063).

摘要/Abstract

摘要： The behavior of saturated aqueous NaCl solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations indicated that the irreversible nucleation process towards crystallization is accelerated by a moderate E but retarded or even prohibited under a stronger E, which can be understood by the competition between self-diffusion and drift motion. The former increases with E, thereby accelerating the nucleation process, whereas the latter pulls oppositely charged ions apart under a stronger E, thereby decelerating nucleation. Additionally, our steady-state MD simulations indicated that a first-order phase transition occurs in saturated solutions at a certain threshold E_c. The magnitude of E_c increases with concentration because larger clusters form more easily when the solution is more concentrated and require a stronger E to dissociate.

关键词: NaCl solution, nucleation, static external electric field, molecular dynamics simulation

Abstract: The behavior of saturated aqueous NaCl solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations indicated that the irreversible nucleation process towards crystallization is accelerated by a moderate E but retarded or even prohibited under a stronger E, which can be understood by the competition between self-diffusion and drift motion. The former increases with E, thereby accelerating the nucleation process, whereas the latter pulls oppositely charged ions apart under a stronger E, thereby decelerating nucleation. Additionally, our steady-state MD simulations indicated that a first-order phase transition occurs in saturated solutions at a certain threshold E_c. The magnitude of E_c increases with concentration because larger clusters form more easily when the solution is more concentrated and require a stronger E to dissociate.

Key words: NaCl solution, nucleation, static external electric field, molecular dynamics simulation

中图分类号: (General theory and computer simulations of nucleation)

64.60.qe

81.10.Dn (Growth from solutions)

任淦, 王延颋. Saturated sodium chloride solution under an external static electric field: A molecular dynamics study[J]. 中国物理B, 2015, 24(12): 126402-126402.

Ren Gan (任淦), Wang Yan-Ting (王延颋). Saturated sodium chloride solution under an external static electric field: A molecular dynamics study[J]. Chin. Phys. B, 2015, 24(12): 126402-126402.

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Saturated sodium chloride solution under an external static electric field: A molecular dynamics study

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