首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Investigation of Water Clusters Containing OH~- and H_3O~+ Ions in Atmospheric Conditions. A Molecular Dynamics Simulation Study
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Investigation of Water Clusters Containing OH~- and H_3O~+ Ions in Atmospheric Conditions. A Molecular Dynamics Simulation Study

机译:大气条件下含OH〜-和H_3O〜+离子水团的研究。分子动力学模拟研究

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摘要

Water clusters, formed on the aqueous ions H~+, OH~-, or H_3O~+ are investigated using the molecular dynamics simulation method. Temperature dependence of various cluster properties is studied from 150 to 300 K. The dependence of both the cluster structure and its thermodynamic characteristics on the cluster size (N) is analyzed at 300 K. It is found, based on the energy criteria, that the cluster around the hydronium (H_3O~+) ion is more stable for all cluster sizes, while the work-of-formation criteria predicted the water cluster on the protonated ion to be more stable when N > 30. On the bases of work-of-cluster-formation and its size dependent, the nucleation barrier was found to be lower for clusters around hydronium ion than those formed around the hydroxyl ions.
机译:利用分子动力学模拟方法研究了水离子H〜+,OH〜-或H_3O〜+上形成的水团簇。研究了从150到300 K的各种团簇性质的温度依赖性。在300 K下分析了团簇结构及其热力学特性对团簇尺寸(N)的依赖性。根据能量标准,发现在所有簇尺寸下,围绕水合氢(H_3O〜+)离子的簇更稳定,而形成功标准预测当N> 30时质子化离子上的水簇更稳定。 -簇形成及其尺寸依赖性,发现在水合氢离子周围的簇的成核壁垒比在氢氧根离子周围的簇低。

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