Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures,Journal of Computational Chemistry

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Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-05-25 , DOI: 10.1002/jcc.27428
Felix R S Purtscher ₁ , Thomas S Hofer ₁

Affiliation

The previously introduced workflow to achieve an energetically and structurally optimized description of frontier bonds in quantum mechanical/molecular mechanics (QM/MM)-type applications was extended into the regime of computational material sciences at the example of a layered carbon model systems. Optimized QM/MM link bond parameters at HSEsol/6-311G(d,p) and self-consistent density functional tight binding (SCC-DFTB) were derived for graphitic systems, enabling detailed investigation of specific structure motifs occurring in graphene-derived structures

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quantum-chemical calculations. Exemplary molecular dynamics (MD) simulations in the isochoric-isothermic (NVT) ensemble were carried out to study the intercalation of lithium and the properties of the Stone–Thrower–Wales defect. The diffusivity of lithium as well as hydrogen and proton adsorption on a defective graphene surface served as additional example. The results of the QM/MM MD simulations provide detailed insight into the applicability of the employed link-bond strategy when studying intercalation and adsorption properties of graphitic materials.

中文翻译：

探索结构和能量调整的 QM/MM 连接键的适用范围 III：以层状碳结构为例的固态系统的 QM/MM MD 模拟

先前引入的工作流程用于在量子力学/分子力学 (QM/MM) 类型的应用中实现前沿键的能量和结构优化描述，并以层状碳模型系统为例扩展到计算材料科学领域。针对石墨系统导出了 HSEsol/6-311G(d,p) 处的优化 QM/MM 连接键参数和自洽密度功能紧密结合 (SCC-DFTB)，从而能够详细研究石墨烯衍生结构中出现的特定结构基序

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量子化学计算。在等容等温 (NVT) 系综中进行了示例性分子动力学 (MD) 模拟，以研究锂的嵌入和 Stone-Thrower-Wales 缺陷的性质。锂的扩散性以及氢和质子在有缺陷的石墨烯表面上的吸附是另一个例子。 QM/MM MD 模拟的结果为研究石墨材料的插层和吸附性能时所采用的链接键合策略的适用性提供了详细的见解。

更新日期：2024-05-25

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