论文标题
水纳米簇中的多体贡献
Many-Body Contributions in Water Nano-Clusters
论文作者
论文摘要
已知水中的多体相互作用很重要，但在原子模型中很难治疗，并且通常仅作为校正。可极化的模型在其经典近似中明确处理具有远程多体势的明确处理。但是，它们的计算在计算上很昂贵。在这里，我们评估了与不同协调壳相关的多体相互作用的贡献。我们为多达20个水分子的纳米簇计算全球能量最小值和相应的构型。我们发现，包括第一个配位壳，即中央分子的五体项，足以在全球能量最小值及其结构的5％以内近似。我们表明，该结果对于三种不同的极化模型，即dang-chang，MB-Pol和Kozack-Jordan电位有效。该结果提出了一种策略，以开发可靠的水的多体潜力，同时在计算上有效。
Many-body interactions in water are known to be important but difficult to treat in atomistic models and often are included only as a correction. Polarizable models treat them explicitly, with long-range many-body potentials, within their classical approximation. However, their calculation is computationally expensive. Here, we evaluate how relevant the contributions to the many-body interaction associated with different coordination shells are. We calculate the global energy minimum, and the corresponding configuration, for nano-clusters of up to 20 water molecules. We find that including the first coordination shell, i.e., the five-body term of the central molecule, is enough to approximate within 5% the global energy minimum and its structure. We show that this result is valid for three different polarizable models, the Dang-Chang, the MB-pol, and the Kozack-Jordan potentials. This result suggests a strategy to develop many-body potentials for water that are reliable and, at the same time, computationally efficient.
