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
收藏
页码：4975 / 4980
页数：6
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