1023 固液界面における液体構造に及ぼす壁面電荷の影響に関する分子動力学解析(OS10.電子・原子・マルチシミュレーションに基づく材料特性評価(5:拡散・相変化),オーガナイズドセッション)

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MD simulations of single water and IPA droplets on a solid surface were carried out in order to investigate the effects of Coulomb interaction between liquid and solid molecules in detail by virtually appending arbitrary electric charge on the solid surface. The water droplet became more wettable both on positively and negatively charged surfaces, however, the structure of the adsorption layer, appearing in the vicinity of solid surface, was clearly different. According to the distribution of molecular orientation around the adsorption layer, multiple molecular orientations seemed possible as local equilibrium states for the second molecular layer especially on a negatively charged surface.
2009-10-10