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

J. Chem. Phys. 131, 174707 (2009); doi:10.1063/1.3254517

Published 5 November 2009

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Akira Kitayama, Shinya Yamanaka, Kazunori Kadota, Atsuko Shimosaka, Yoshiyuki Shirakawa, and Jusuke Hidaka
Department of Chemical Engineering and Materials Science, Doshisha University, 1-3 Tatara Miyakodani, Kyotanabe-shi, Kyoto 610-0321, Japan
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. ©2009 American Institute of Physics
History: Received 3 May 2009; accepted 6 October 2009; published 5 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174707/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 64.75.Cd
    Phase equilibria of fluid mixtures
  • 82.30.-b
    Specific chemical reactions; reaction mechanisms
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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