Molecular dynamics study of neutral and charged water clusters

被引：21

作者：

Vostrikov, AA ^{[1
]}

Drozdov, SV ^{[1
]}

Rudnev, VS ^{[1
]}

Kurkina, LI ^{[1
]}

机构：

[1] SB RAS, Inst Thermophys, Novosibirsk 630090, Russia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 35卷 / 03期

关键词：

molecular dynamics method; neutral and charged water clusters; structure; energy; cluster collisions; fragmentation;

D O I：

10.1016/j.commatsci.2004.12.073

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The molecular dynamics calculations of stable geometries and energy parameters of neutral (H2O)(n) (n <= 100), positively H+(H2O)(n) and negatively HO-(H2O)(n) (n <= 15) charged clusters have been carried out within the framework of the Stillinger-David polarization model. Using the results, the size dependences of the energy of the polar fragmentation (H2O)(n) -> H+(H2O)(i) + HO-(H2O)(j) have been calculated. The dynamics of collisions between (H2O)(27) clusters with the relative velocities of 1, 3, and 10 km/s has been studied. The formation of hydrated ion pairs H+ and OH- was detected, and time dependences of the number of ion pairs, rotational and vibrational temperatures of molecules were obtained. It has been found that both the excitation of molecules in cluster collisions and the dissipation of the hydration energy of ions H+ and OH- have the nonequilibrium character. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：254 / 260

页数：7

共 37 条

[1] HYDRATION OF OH- AND O2- IN GAS PHASE - COMPARATIVE SOLVATION OF OH- BY WATER AND HYDROGEN HALIDES - EFFECTS OF ACIDITY [J].