On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study

被引：96

作者：

Iyengar, SS

Day, TJF

Voth, GA

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

[2] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA

[3] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

[4] Univ Utah, Ctr Biophys Modeling & Simulat, Salt Lake City, UT 84112 USA

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 2005年 / 241卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

ab initio molecular dynamics; ADMP; atom-centered density matrix propagation; protonated water clusters; hydrophobicity; amphiphilicity;

D O I：

10.1016/j.ijms.2004.12.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The ab initio atom-centered density matrix propagation (ADMP) method has been employed to study the dynamics of protonated water clusters of various sizes. An interesting result that hints at the possible amphiphilicity of the hydronium ion is detected. The hydrated proton tends to reside on the surface of the water clusters studied, with the lone pair on the protonated oxygen pointing "outwards" from the cluster. It is also noted that the hopping rate and average bonding topology in the local vicinity of the protonated species show a pronounced difference when treated with B3LYP and BLYP functionals. This is proposed to be on account of the potential for greater electronic exchange interactions in the vicinity of the positive charge. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：197 / 204

页数：8