正硅酸与水分子相互作用的理论研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-07-27 DOI:10.1016/j.chemphys.2025.112876

I.K. Petrushenko , Bapan Saha

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引用次数: 0

摘要

了解水/二氧化硅界面的物理化学性质在不同领域具有重要意义。鉴于此，用几种理论方法研究了水分子[(H2O)n, n = 1-4]与正硅酸团簇[Si(OH)4]的相互作用。这些相互作用是稳定的，并且随着相互作用的水分子数量的增加而增加。对加合物的SAPT0计算表明，H2O分子在簇上的顺序吸附主要是静电吸附（高达70%），然后是诱导相互作用（~ 18 - 20%）。分散成分对这些相互作用的稳定性有中等（~ 10 - 15%）的贡献。IGM分析揭示了水分子与Si(OH)4簇之间同时存在氢键和范德华相互作用。AIMD技术的应用表明了水/Si(OH)4簇在室温下的稳定性。

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A theoretical study on the interaction of orthosilicic acid with water molecules

Understanding the physico-chemical properties of water/silica interfaces is of key importance in different fields. In view of this, the interactions of water molecules, [(H₂O)_n, n = 1–4], with an orthosilicic acid cluster, [Si(OH)₄], has been studied by several theoretical methods. These interactions are found to be stable and increase with the increase in the number of interacting water molecules. SAPT0 calculations on the adducts has suggested that the sequential adsorption of H₂O molecules on the cluster is primarily electrostatic (up to 70 %) followed by induction interactions (∼18–20 %). The dispersion component contributes moderately (∼ 10–15 %) to the stability of these interactions. The IGM analysis has revealed the simultaneous involvement of hydrogen bonding and van der Waals interactions between water molecules and the Si(OH)₄ cluster. The use of the AIMD technique has suggested the stability of water/Si(OH)₄ clusters at room temperature.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.