固液界面における析出粒子の形態形成機構に及ぼす基板表面特性の影響

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In this study, as a model case to support the development of composite technologies with crystallization method, the behavior of alkali metal chloride solutions at crystal substrates/solutions interfaces has been investigated through molecular dynamics (MD) simulations. Specifically the effects of crystal surface properties on cluster formation in solution and particle morphogenesis have been studied. In order to clarify heterogeneous nucleation, dynamic properties of both the solute and solvent in NaCl and KCl solutions near the hydrophobic highly-oriented pyrolytic graphite (HOPG) substrate were microscopically examined. Simulation results showed that Na^+ cation in crystal, due to its small size and large local electric fields, strongly interacts with interfacial water molecules. Consequently, water molecules near the interface are stabilized on these salt crystal surfaces with a distinct orientation. On the other hand, since the interaction between water and cations for KCl and RbCl salts is weak at interface, water molecules are easily desorbed from the surface and the crystal growth proceeds. That is, the selective adsorption of water molecules strongly influences the crystal growth rate. The crystal morphology depends on the solution concentration and the differences in structuring of lateral and adhesive growth are revealed. Furthermore, to improve general versatility of conjugation the structural analysis of NaCl and KCl solutions on HOPG substrate has been performed. As a result, compared with the NaCl solution/HOPG, more clusters are generated locally near the interface in the KCl solution/HOPG system.

固液界面における析出粒子の形態形成機構に及ぼす基板表面特性の影響

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