Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation

Yusuke Tabe; Nobuaki Kikkawa; Hideaki Takahashi

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Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation

机译：通过自由能计算探测三甲胺质子化作用的水的表面酸度

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Surface acidity/basicity of water has been elusive, due to contradicting observations from various aspects. One effective definition has been proposed by investigating the protonation equilibrium (pK_a) of the indicator species at the water surface. We calculated the pK_a of trimethylamine at the surface by using quantum mechanics/molecular mechanics (QM/MM) and thermodynamic integration calculations and elucidated the observed pK_a shift at the surface. It was revealed that the observed pK_a shift reflects specific properties of the indicator species, particularly relative solvation free energy at the surface. The pK_a shift appears within ~5 A thickness. One has to properly take account of the specific indicators toward deriving a general picture of surface acidity/basicity from protonation reactions.

机译：由于各个方面的观察结果相互矛盾，水的表面酸度/碱度一直难以捉摸。通过研究水表面指示剂物质的质子化平衡（pK_a），提出了一种有效的定义。我们通过使用量子力学/分子力学（QM / MM）和热力学积分计算来计算表面三甲胺的pK_a，并阐明了在表面观察到的pK_a位移。结果表明，观察到的pK_a位移反映了指示剂种类的特定特性，特别是表面的相对溶剂化自由能。 pK_a偏移出现在约5 A的厚度内。人们必须适当考虑特定的指标，以便从质子化反应中获得表面酸度/碱度的总体图。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2014年第2期|共12页
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Yusuke Tabe; Nobuaki Kikkawa; Hideaki Takahashi;
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机译：通过自由能计算探测三甲胺质子化作用的水的表面酸度
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Surface Acidity of Water Probed by Free Energy Calculation for Trimethylamine Protonation

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