Molecular dynamics simulation of gas phase ion cluster formation

被引：10

作者：

Cabarcos, OM ^{[1
]}

Lisy, JM ^{[1
]}

机构：

[1] Univ Illinois, Dept Chem, Urbana, IL 61801 USA

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 1999年 / 185卷

基金：

美国国家科学基金会;

关键词：

metal ion solvation; solvating collisions; cluster ions; solvation dynamics; Cs(+)(CH(3)OH)(n);

D O I：

10.1016/S1387-3806(98)14212-4

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 structure, energetics, and dynamics of gas phase cluster ions formed by the collision between an atomic ion, Cst, and a neutral molecular cluster, have been characterized using molecular dynamics simulations. These studies have shown that cluster ions stabilize by evaporative cooling, i.e. the loss of a molecule, to dissipate excess internal energy within the nascent cluster ion. Particular emphasis has been placed on characterizing the distribution of internal energy within the cluster ion and how subsequent evaporative steps affect that distribution. The mechanism of the evaporative process and the time scale associated with the formation of the first solvent shell around the ion were also investigated. (Int J Mass Spectrom 185/186/187 (1999) 883-903) (C) 1999 Elsevier Science B.V.

引用

页码：883 / 903

页数：21

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