SaturatedSodiumChlorideSolution.PDF

Saturated Sodium Chloride Solution under an External Static Electric Field: a Molecular Dynamics Study Gan Rena), b) and Yanting Wanga) a) State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, 55 East Zhongguancun Road, P. O. Box 2735 Beijing, 100190 China b) University of Chinese Academy of Sciences, Beijing, 100190 China ABSTRACT The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have 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 resulting in the acceleration of the nucleation process, and the latter tears oppositely charged ions more apart under a stronger E leading to the deceleration of nucleation. Moreover, our steady-state MD simulations have indicated that a first-order phase transition happens in saturated solutions only when the applied E is below a certain threshold Ec, and the ratio of crystallized ions does not change with the electric field. The magnitude of Ec increases with concentration, because larger clusters are easy to form in a more concentrated solution and require a stronger E to dissociate them. 1 1. Introduction Ion nucleation and crystallization in ionic solutions are important for various scientific areas, such as physical science,[1, 2] materials science,[3] and biology.[4] The ion nuc