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Boundary-Driven Non-Equilibrium Molecular Dynamics Calculation of the Soret Coefficient in n-Hexane/n-Dodecane Mixtures

  • DYNAMICS OF TRANSFER PROCESSES
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Abstract

The Soret coefficients of n-hexane/n-dodecane mixtures were calculated by the enhanced heat exchange (eHEX) algorithm with the TraPPE-UA force field. The time that the system takes to reach the steady state has been investigated, the system is easier to reach thermal steady state than concentration steady state and composition is not a simulation time affecting factor in a fixed molecule number system. The Soret coefficients calculated in this work are in good agreement with experimental data from literatures, and the differences between the two means are no more than 12%. The variation tendency of the Soret coefficients is going up after dropping with increasing molar fraction of n-C12 in the mixture, and the minimum value can be obtained at x1 = 0.7. The coincidence of the simulated and experimental data affirms the availability of TraPPE-UA force field applied in transport simulation and the validity of eHEX algorithm used in NEMD processes.

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ACKNOWLEDGMENTS

The present work is supported financially by the National Natural Science Foundation of China under the grant nos. 51676031 and 51976087.

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Authors and Affiliations

  1. Key Laboratory of National Education Ministry for Electromagnetic Process of Materials, Northeastern University, 110819, Shenyang, China

    Xiaoyu Chen, Ruquan Liang, Yong Wang, Ziqi Xia, Lichun Wu, Yang Liang & Gan cui

  2. School of Mechanical and Vehicle Engineering, Linyi University, 276000, Linyi, China

    Ruquan Liang

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  1. Xiaoyu Chen
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  2. Ruquan Liang
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  7. Gan cui
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Correspondence to Ruquan Liang.

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Xiaoyu Chen, Liang, R., Wang, Y. et al. Boundary-Driven Non-Equilibrium Molecular Dynamics Calculation of the Soret Coefficient in n-Hexane/n-Dodecane Mixtures. Russ. J. Phys. Chem. B 15, 539–546 (2021). https://doi.org/10.1134/S1990793121030180

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