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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Dynamics Investigation into the Structural Features and Transport Properties of C6o in Liquid Argon
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Molecular Dynamics Investigation into the Structural Features and Transport Properties of C6o in Liquid Argon

机译：液态氩中C60的结构特征和输运性质的分子动力学研究

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摘要

Molecular dynamics (MD) simulations were performed to investigate the structural features and transport properties of C_(60)M in liquid argon. The results reveal that an organized structure shell of liquid argon is formed close to the surface of a C_(60) fullerene molecule, thereby changing the solid/liquid interfacial structure. Furthermore, the simulation indicates that the C_(60)-liquid argon fluid becomes structurally more stable as the C_(60) molecule volume fraction and the temperature increase. The viscosity of the fluid increases significantly as the C_(60) molecule loading is increased, particularly at a lower temperature. The thermal conductivity enhancement of the fluid in the present simulations is anomalously an order of magnitude higher than the theoretical predictions from either the Maxwell or the Lu and Liu models, and is found to vary approximately linearly with the C_(60) molecule volume fraction. The increased thermal conductivity is attributed to the nature of heat conduction in C_(60) molecule suspensions and an organized structure at the solid/liquid interface.
机译：进行了分子动力学（MD）模拟，以研究C_（60）M在液态氩中的结构特征和传输性质。结果表明，靠近C_（60）富勒烯分子的表面形成了液态氩的有序结构壳，从而改变了固/液界面结构。此外，模拟表明，随着C_（60）分子的体积分数和温度的升高，C_（60）-液态氩流体在结构上变得更加稳定。随着C_（60）分子负载的增加，流体的粘度显着增加，尤其是在较低温度下。在当前的模拟中，流体的导热系数增强异常地比麦克斯韦或卢和刘模型的理论预测高一个数量级，并且发现其随C_（60）分子体积分数近似线性变化。导热系数的增加归因于C_（60）分子悬浮液中的导热性质以及固/液界面处的组织结构。

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