Dynamics of the mixtures of fullerene‐60 and aromatic solvents: A molecular dynamics approach,Journal of Physical Organic Chemistry

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Dynamics of the mixtures of fullerene‐60 and aromatic solvents: A molecular dynamics approach
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2020-07-16 , DOI: 10.1002/poc.4103
Satnam Singh ₁

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The dynamics of the fullerene molecule (C₆₀) in the different aromatic solvents has been probed using all‐atom molecular dynamics simulation. For this study, the four aromatic solvents, (1) 1‐chloronaphthalene, (2) 1‐methylnaphthalene, (3) 1,2,4‐trimethylbenzene, and (4) chlorobenzene, have been used. The 1‐chloronaphthalene is important due to the high solubility (51 g/L) of the fullerene in it. The rest of the three solvents have the decreasing order of solubility. In this work, the nature of diffusion of the fullerene and the solvents are studied. It is found that if the concentration of the fullerene molecule is same in different solvents, then the hydrodynamic radius of the fullerene molecules obeys a linear relation with solubility. Hydrodynamic radius of fullerene is found to increase with a decrease in solubility. The radial distribution function of fullerene and solvents is used to calculate their relative orientation. The free energy of solvation of fullerene in these four solvents is also calculated.

中文翻译：

富勒烯60与芳族溶剂混合物的动力学：分子动力学方法

富勒烯分子的动力学（C ₆₀）已使用全原子分子动力学模拟探测了不同芳族溶剂中的）。在本研究中，使用了四种芳香族溶剂：（1）1-氯萘，（2）1-甲基萘，（3）1,2,4-三甲基苯和（4）氯苯。1-氯萘很重要，因为富勒烯在其中的溶解度很高（51 g / L）。其余三种溶剂的溶解度从高到低。在这项工作中，研究了富勒烯和溶剂的扩散性质。发现如果富勒烯分子在不同溶剂中的浓度相同，则富勒烯分子的流体力学半径与溶解度呈线性关系。发现富勒烯的流体力学半径随着溶解度的降低而增加。富勒烯和溶剂的径向分布函数用于计算它们的相对取向。还计算了这四种溶剂中富勒烯的溶剂化自由能。

更新日期：2020-07-16

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