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Molecular dynamics simulations of the formation for NaCl cluster at the interface between the supersaturated solution and the substrate

Yamanaka, Shinya and Shimosaka, Atsuko and Shirakawa, Yoshiyuki and Hidaka, Jusuke (2010) Molecular dynamics simulations of the formation for NaCl cluster at the interface between the supersaturated solution and the substrate. Journal of Nanoparticle Research, 12 (3). pp. 831-839.

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Abstract

Molecular dynamics simulations of supersaturated aqueous NaCl solution including the Pt(100) or NaCl(100) crystal surfaces have been performed at an average temperature of 298 K. The behavior of the NaCl cluster produced in the solution have been studied through the consideration of the water dielectric property near the crystalline surfaces for understanding the role of crystal growth on the surface. The surfaces in the solutions greatly influence heterogeneous nucleation in crystallization process. Density profile of the supersaturated solution and polarization of water molecules was calculated in order to describe the effect of the surfaces on the solution structure at the solid–liquid interfaces. The formation levels of NaCl clusters heavily depended on the water orientation at the interfaces. NaCl clusters were easily formed near the Pt(100) surface compared with the NaCl(100) surface owing to a different construction of water molecules between the platinum and NaCl surface.

Item Type:Article
ID Code:8452
Deposited By:Prof. Alexey Ivanov
Deposited On:05 Dec 2010 20:31
Last Modified:06 Dec 2010 11:26

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