We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological model.

中文翻译：

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两个纳米晶体的平均力潜力：核的几何形状和尺寸，碳氢化合物的不饱和度以及相对于力场的通用性

我们通过联合的原子分子动力学模拟，对由碳氢化合物链组成的配体封端的两个纳米晶体之间的相互作用进行了详细的分析。我们分析了大核（直径最大10 nm）和具有不饱和碳键的配体（油酸），并通过比较不同的力场来研究平均力计算势的准确性。我们还分析了确定键合的旋涡，包括不对称纳米晶体的情况，并讨论了与核的固有各向异性有关的效应。总体而言，我们的结果与最近提出的球型拓扑模型的预测一致。