Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field

Waltmann Curt; Horst Nathan; Travesset Alex

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Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field

机译：两个纳米晶体的平均力的潜力：核心几何形状和尺寸，碳氢化合物不饱和度和普遍性相对于力领域

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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. Published by AIP Publishing.

机译：我们介绍了由联合Atom分子动力学模拟组成的两个纳米晶体覆盖的纳米晶体之间的相互作用分析。我们分析大芯（直径最多10nm）和具有不饱和碳键（油酸）的配体，并通过比较不同的力场来研究平均力的计算电位的准确性。我们还分析了确定键合的涡流，包括不对称纳米晶体的情况，并讨论与核心内在各向异性相关的效果。总体而言，我们的结果与最近提出的拓扑模型的预测一致。通过AIP发布发布。

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《The Journal of Chemical Physics》 |2018年第3期|共11页
作者
Waltmann Curt; Horst Nathan; Travesset Alex;
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Dept Mat Sci &

Engn Ames IA 50011 USA;

Dept Mat Sci &

Engn Ames IA 50011 USA;

Ames Lab Ames IA 50011 USA;

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原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field [J] . Waltmann Curt, Horst Nathan, Travesset Alex The Journal of Chemical Physics . 2018,第3期

机译：两个纳米晶体的平均力的潜力：核心几何形状和尺寸，碳氢化合物不饱和度和普遍性相对于力领域
2. Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An Ab Initio Study with the Use of Relativistic Effective Core Potentials [J] . Sliznev V.V., Solomonik V.G. Russian Journal of Inorganic Chemistry . 2000,第7期

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3. Universal Implementation of a Residue-Specific Force Field Based on CMAP Potentials and Free Energy Decomposition [J] . Kang Wei, Jiang Fan, Wu Yun-Dong Journal of chemical theory and computation: JCTC . 2018,第8期

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5. Cross-Platform Force Field Development Based on Force-Smoothed Potential Models [D] . ?Razavi, S. Mostafa 2020

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6. Ion Permeation through a Narrow Channel: Using Gramicidin to Ascertain All-Atom Molecular Dynamics Potential of Mean Force Methodology and Biomolecular Force Fields [O] . Toby W. Allen, Olaf S. Andersen, Benoit Roux 2006

机译：离子通过狭窄通道的渗透：使用格拉米西汀确定平均力方法论和生物分子力场的全原子分子动力学潜力
7. The lattice and rotational dynamics of the methyl halides described by pair potentials based on universal force fields [O] . Prager M., Kirstein O. 2004

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8. Determining the Effect of Crystal Packing Forces on Molecular Geometry: Setting Up Segmented or Flexible Models of Molecules and Choosing Appropriate Potentials [R] . Busing, W. R. 1984

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Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field

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