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

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

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.

Keywords: NaCl solution nucleation static external electric field molecular dynamics simulation

Received: 02 May 2015
Revised: 30 June 2015
Accepted manuscript online:

PACS:	64.60.qe	(General theory and computer simulations of nucleation)
	81.10.Dn	(Growth from solutions)

Fund: 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).

Corresponding Authors: Wang Yan-Ting
E-mail: wangyt@itp.ac.cn

Cite this article:

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

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

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