Diffusion behavior in a liquid-liquid interfacial crystallization by molecular dynamics simulations

Interfacial crystallization, such as surface crystallization in solution (solid-liquid) and liquid-liquid crystallization, gives us an asymmetric reaction field and is a technique for morphology control of crystals. In the liquid-liquid crystallization, the concentration distribution of solute ions...

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Veröffentlicht in:The Journal of chemical physics 2009-11, Vol.131 (17), p.174707-174707
Hauptverfasser: Kitayama, Akira, Yamanaka, Shinya, Kadota, Kazunori, Shimosaka, Atsuko, Shirakawa, Yoshiyuki, Hidaka, Jusuke
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container_end_page 174707
container_issue 17
container_start_page 174707
container_title The Journal of chemical physics
container_volume 131
creator Kitayama, Akira
Yamanaka, Shinya
Kadota, Kazunori
Shimosaka, Atsuko
Shirakawa, Yoshiyuki
Hidaka, Jusuke
description Interfacial crystallization, such as surface crystallization in solution (solid-liquid) and liquid-liquid crystallization, gives us an asymmetric reaction field and is a technique for morphology control of crystals. In the liquid-liquid crystallization, the concentration distribution of solute ions and solvent molecules at the liquid-liquid interface directly relates to nucleation, crystal growth, and crystal morphology. Nonequilibrium molecular dynamics (MD) simulations have been performed at interfaces in NaCl solution/1-butanol and KCl solution/1-butanol system in order to clarify diffusion behavior of solute ions and solvent molecules. As simulation results, the hydrated solute ions were dehydrated with the diffusion of water from solution phase into 1-butanol phase. The different dehydration behaviors between NaCl and KCl solution can be also obtained from MD simulation results. Aggregated ions or clusters were formed by the dehydration near the solution/1-butanol interface. By comparison on the normalized number of total solute ions, the size and number of generated cluster in KCl solution/1-butanol interface are larger than those in the NaCl system. This originates in the difference hydration structures in the each solute ion.
doi_str_mv 10.1063/1.3254517
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title Diffusion behavior in a liquid-liquid interfacial crystallization by molecular dynamics simulations
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