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• W3140414640 endingPage "130383" @default.
• W3140414640 startingPage "130383" @default.
• W3140414640 abstract "Temperature is one of the important factors affecting the heat transfer of liquid organic, but the mechanism of the effect of temperature on the thermal conductivity of liquids is not deeply studied. In this paper, the microscopic thermal conduction of heptane, hexanal, 2-hexanone and hexanol at different temperatures were simulated by nonequilibrium molecular dynamics. Based on the simulation results, the relationship between the heat transfer of liquid organics and temperature was analyzed mainly from the molecular structure and the simulated system, and the thermal conductivity at the corresponding temperature was predicted. The results indicate that the Coulomb interaction term, the van der Waals interaction term and the torsion term, which contribute significantly to the total heat flux, all decrease with increasing temperature, which makes the thermal conductivity of the four organics decrease with increasing temperature. This paper speculates that the rise of temperature increases the atomic vibration of the simulated molecules, accelerates the molecular motion, and decreases the mass density of the simulated system, and make the four organic thermal conductivity of the changes described above. In addition, the mean relative deviation of the calculated thermal conductivity from the experimental values is 8.54% and the maximum deviation is 9.23%, the simulation results are basically consistent with the experimental values. The present work provides a preliminary understanding for studying the effect of temperature on the thermal conduction of liquid organics." @default.
• W3140414640 created "2021-04-13" @default.
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• W3140414640 date "2021-08-01" @default.
• W3140414640 modified "2023-10-16" @default.
• W3140414640 title "Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations" @default.
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• W3140414640 doi "https://doi.org/10.1016/j.molstruc.2021.130383" @default.
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