How intermolecular charge transfer influences the air-water interface

被引：27

作者：

Wick, Collin D. ^{[1
]}

Lee, Alexis J. ^{[2
]}

Rick, Steven W. ^{[2
]}

机构：

[1] Louisiana Tech Univ, Ruston, LA 71270 USA

[2] Univ New Orleans, New Orleans, LA 70148 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 15期

基金：

美国国家科学基金会;

关键词：

charge exchange; intermolecular forces; molecular dynamics method; surface tension; water; LIQUID-VAPOR INTERFACE; MOLECULAR-DYNAMICS; FORCE-FIELDS; SURFACE; DENSITY; SIMULATIONS; SPECTROSCOPY; ORIENTATION; POTENTIALS; RELAXATION;

D O I：

10.1063/1.4758457

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 interfacial properties of three water models that allow for intermolecular charge rearrangement were examined with molecular dynamics simulations. They included the TIP4P water model, the TIP4P-FQ water model, which recently were modified to include intermolecular charge transfer [A. J. Lee and S. W. Rick, J. Chem. Phys. 134, 184507 (2011)]. Furthermore, another model with intermolecular charge transfer was developed for this work that was both flexible and polarizable. The effect of including intermolecular charge transfer is modest on most interfacial properties, including surface tension, electrostatic potential, interfacial dipole, and structure. However, a negative charge was found to build up at the air-water interface, but much smaller than has been measured experimentally. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758457]

引用

页数：9

共 76 条

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