Hydronium and hydroxide at the interface between water and hydrophobic media

被引：71

作者：

Vacha, Robert ^{[1
,2
]}

Horinek, Dominik ^{[3
]}

Berkowitz, Max L. ^{[4
]}

Jungwirth, Pavel ^{[1
,2
]}

机构：

[1] Acad Sci Czech Republic, Inst Organ Chem & Biochem, Prague 16610 6, Czech Republic

[2] Ctr Biomol & Complex Mol Syst, Prague 16610 6, Czech Republic

[3] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany

[4] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 32期

关键词：

D O I：

10.1039/b806432f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The behavior of hydronium and hydroxide ions at the water/alkane, water/vapor, and water/rigid wall interfaces was investigated by means of molecular dynamics simulations. All these interfaces exhibit a strong affinity for hydronium, which is in agreement with spectroscopic and low pH zeta-potential measurements. Except for the water/rigid wall interface, which strongly structures water and weakly attracts OH-, none of the other investigated interfaces shows an appreciable accumulation of hydroxide. This computational result is at odds with the interpretation of higher pH zeta-potential and titration experiments, however, it is supported by surface selective spectroscopies of the surface of water and hydroxide solutions.

引用

页码：4975 / 4980

页数：6

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