银纳米粒子分子动力学模拟的极化力场

Margaret M. Blazhynska, A. Kyrychenko, O. Kalugin
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引用次数: 3

摘要

银金属表面与水、离子和有机配体的接触经历诱导电荷,导致吸引极化。这些力在无机/有机界面上发挥着重要作用,并补充了其他非键合表面相互作用。尽管这些相互作用很重要,但将极化效应应用于经典分子动力学(MD)模拟仍然很困难。在这篇文章中,我们首先概述了两种流行的极化模型,如Drude振荡器和刚性棒模型,它们用于模拟大块金属的极化率。其次,我们将刚性棒模型应用于银原子的极化力场(FF),该模型进一步适用于由1397个原子组成的银纳米颗粒(AgNPs)的原子MD模拟。在我们的模型中,诱导电荷极化由刚性附着在原始Ag原子上的携带电荷的虚拟位点的位移表示。为了探索极化的作用,我们比较了经典的非极化FF和新的极化模型在MD模拟水和离子在准球形AgNP和平坦结晶银表面上的吸附时的性能。对Ag-Ag原子径向分布函数的分析表明,极化效应的引入对裸和水溶剂化AgNPs的银原子的面心立方(fcc)堆积影响较小。我们发现,可极化的FF导致银表面与水分子和Na+离子之间的吸引力相互作用有所增加。作为对所开发的极化模型的关键测试,分析了吸附界面水分子的结构。我们的数据表明,环境诱导的银表面极化对吸附的界面水层的结构有很大贡献,它在正离子的吸附中也起着重要作用。然而,也发现极化效应具有相当短的距离效应,因此银极化对从遥远的溶剂化壳层吸附水分子和离子的贡献很小。
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Polarizable force field for molecular dynamics simulations of silver nanoparticles
Contact of silver metal surfaces with water, ions and organic ligands experiences induced charges, leading to attractive polarization. These forces play an important role at inorganic/organic interfaces and complement other non-bonded surface interactions. Despite the importance of these interactions, it, however, remains difficult to implement polarization effects to classical molecular dynamics (MD) simulations. In this contribution, we first present an overview of two popular polarizable models, such as Drude oscillator and the rigid rod model, which are utilized to mimic the polarizability of bulk metals. Second, we implemented the rigid rod model to the polarizable force field (FF) for a silver atom, which was further adapted for atomistic MD simulations of silver nanoparticles (AgNPs) composed of 1397 atoms. In our model, induced charge polarization is represented by the displacement of a charge-carrying virtual site attached rigidly to an original Ag atom. To explore the role of polarization, we compared the performance of the classical nonpolarizable FF and the new polarizable model in the MD simulations of adsorption of water and ions onto quasi-spherical AgNP and the flat crystalline silver surface. The analysis of the radial distribution function of Ag-Ag atoms demonstrated that the introduction of the polarization effect had minor effects on face-centered cubic (fcc) packing of silver atoms of bare and water-solvated AgNPs. We found that the polarizable FF causes some increase in attractive interactions between the silver surface and water molecules and Na+ ions. As a crucial test of the developed polarizable model, the structure of adsorbed interfacial water molecules was analyzed. Our data suggest that the environment-induced polarization of the silver surface contributes significantly to the structure of adsorbed interfacial water layers and it also plays an important role in the adsorption of positive ions. However, it was also found out that the polarization effect has a rather short-range effect, so that a minor contribution of silver polarization was seen for adsorption of water molecules and ions from distant solvation shells.
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