Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field

Ren, Gan; Shi, Rui; Wang, Yanting

doi:10.1021/jp4118387

Cited by 29 publications

(25 citation statements)

References 63 publications

(78 reference statements)

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“…to E and the above mechanism. Those results are different from the prediction by Onsager and Kim's theory [23] and our previous simulations [24] conducted for concentrated but not saturated solutions.…”

Section: Influence Of E On Nucleationcontrasting

confidence: 99%

“…4 and the fitted ion drift velocities and diffusion coefficients are listed in Tables 3 and 4 for c = 5.45 M and 6.24 M, respectively. As can be seen from those data, ion diffusion and drift velocity increase with E, whose mechanism has been given in ref 24. Since ions are solvated and surrounded by water molecules, they have to pass through the solvation shell composed of those water molecules to associate and nucleate.…”

Section: Influence Of E On Nucleationmentioning

confidence: 73%

“…We have found that the external field E can either accelerate or decelerate the nucleation process depending on the strength of E. For a moderate E, the nucleation process starts earlier, progresses faster, and ions are more likely to associate to form stable structures than without E, which is different from Wien's observation [22] and our previous simulations for unsaturated solutions. [24] In contrast, a strong E retards the nucleation process or even prevents crystallization. The degree of nucleation does not change with E when crystallization can happen.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

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

Ren

Wang

2015

Chinese Phys. B

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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 E c , and the ratio of crystallized ions does not change with the electric field. The magnitude of E c increases with concentration, because larger clusters are easy to form in a more concentrated solution and require a stronger E to dissociate them.2

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Section: Influence Of E On Nucleationcontrasting

confidence: 99%

Section: Influence Of E On Nucleationmentioning

confidence: 73%

Section: Conclusion and Discussionmentioning

confidence: 99%

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

Ren

Wang

2015

Chinese Phys. B

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“…This approach is only valid when the MSD is independent of an external force, but in many systems the force-dependent MSDs have been observed. [21,38,39] Delhommelle et al [19] employed the TTCF method to calculate the current density and conductivity of a molten salt under an external electric field. They found that the TTCF method can be used to analyze the response of a system to an arbitrary external force.…”

Section: A Drift Velocity Mobility and Self-diffusionmentioning

confidence: 99%

One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior

Shi¹,

Wang²

2014

Commun. Theor. Phys.

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A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their te mperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The nonBoltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle. a) Author to whom correspondence should be addressed. Electronic mail: wangyt@itp.ac.cn.

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“…As well known, highly charged unites can achieve the efficient ion directional diffusion by external electric fields, e.g. desalination by electrodialysis methods 35 36 37 . Therefore, we assume that the applying suitable charged surroundings within matrix interspace possibly accelerates the ion-diffusion toward available active sites.…”

mentioning

confidence: 99%

Accelerated Sorption Diffusion for Cu(II) Retention by Anchorage of Nano-zirconium Dioxide onto Highly charged Polystyrene Material

Zhang

Jiao

et al. 2015

Sci Rep

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The development of nanocomposite with strong adsorption ability exhibits great potential applications for environmental remediation. However, the pore blocking in preparation frequently constrains sorption diffusion, resulting in low utilization efficiency. Here we synthesized a new nano-ZrO2/Polystyrene (NZO-PS) material tailored with a specific fixed SO3-Na group to enhance Cu(II) removal. The NZO-PS exhibits efficient Cu(II) sequestration in a wide pH range (3.0–6.5) and preferential sorption performances. The efficient kinetic behavior and column applicability suggest the blocked pore channel is not a matter when presence of negatively charged moiety, which accelerates Cu(II) sorption diffusion and enrichment toward target active site. Moreover, the exhausted NZO-PS can be readily regenerated through HCl-NaCl binary solution. The preparation route can be extended to synthesize other functional composited materials. Simultaneously, the characteristics of simplicity, high-yield and regeneration provide some promising industrial merits.

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Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field

Cited by 29 publications

References 63 publications

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

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

One-Dimensional Steady Transport by Molecular Dynamics Simulation: Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior

Accelerated Sorption Diffusion for Cu(II) Retention by Anchorage of Nano-zirconium Dioxide onto Highly charged Polystyrene Material

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