Thermally induced structural changes in F-(H2O)(11) and Cl-(H2O)(11) clusters: Molecular dynamics computer simulations

被引：40

作者：

Sremaniak, LS ^{[1
]}

Perera, L ^{[1
]}

Berkowitz, ML ^{[1
]}

机构：

[1] UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27599

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 04期

关键词：

D O I：

10.1021/jp951593g

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：

We performed constant energy molecular dynamics computer simulations on F-(H2O)(11) and Cl-(H2O)(11) clusters and examined the dependence of ion solvation on temperature, At low temperatures the ion resides on the surface for both F- and Cl-, but as the clusters are warmed, the F- becomes more acid more solvated while Cl- remains on the surface. Comparing the behavior of F-(H2O)(11) and Cl-(H2O)(11) to that of pure (H2O)(12), we observe that when heating the clusters from their minimum energy configurations, the behavior of the heterogeneous clusters during melting is mostly determined by water-water interactions.

引用

页码：1350 / 1356

页数：7

共 31 条

[1]

[Anonymous], ADV CHEM PHYS

[2] CLUSTERS, MELTING, FREEZING AND PHASE-TRANSITIONS - INTRODUCTORY LECTURE [J].