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Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations

机译：分子动力学模拟探讨温度对液体有机物微观传热的影响

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摘要

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.
机译：温度是影响液体有机物传热的重要因素之一，但温度对液体导热系数影响的机理尚未深入研究。本文用非平衡分子动力学方法模拟了庚烷、己醛、2-己酮和己醇在不同温度下的微观导热。根据模拟结果，主要从分子结构和模拟体系两方面分析了液态有机物传热与温度的关系，并预测了相应温度下的导热系数。结果表明，库仑相互作用项、范德华相互作用项和扭转项均随温度升高而减小，这使得四种有机物的热导率随温度升高而降低。本文推测，温度的升高增加了模拟分子的原子振动，加速了分子运动，降低了模拟体系的质量密度，并使四种有机物的导热系数发生了上述变化。此外，计算的导热系数与实验值的平均相对偏差为8.54%，最大偏差为9.23%，模拟结果与实验值基本一致。本文为研究温度对液体有机物导热的影响提供了初步的认识。

著录项

  • 来源
    《Journal of Molecular Structure》 |2021年第1期|共8页
  • 作者

    Liu Wanqiang; Yang Fan; Jiao Yinchun; Yuan Hua; Zhou Hu;

  • 作者单位

    Hunan Univ Sci &

    Technol Funct Film Mat Engn Res Ctr Hunan Prov Sch Chem &

    Chem Engn Key Lab Theoret Organ Chem &

    Funct Mol Minist Edu Xiangtan 411201 Peoples R China;

    Hunan Univ Sci &

    Technol Funct Film Mat Engn Res Ctr Hunan Prov Sch Chem &

    Chem Engn Key Lab Theoret Organ Chem &

    Funct Mol Minist Edu Xiangtan 411201 Peoples R China;

    Hunan Univ Sci &

    Technol Funct Film Mat Engn Res Ctr Hunan Prov Sch Chem &

    Chem Engn Key Lab Theoret Organ Chem &

    Funct Mol Minist Edu Xiangtan 411201 Peoples R China;

    Hunan Univ Sci &

    Technol Funct Film Mat Engn Res Ctr Hunan Prov Sch Chem &

    Chem Engn Key Lab Theoret Organ Chem &

    Funct Mol Minist Edu Xiangtan 411201 Peoples R China;

    Hunan Univ Sci &

    Technol Funct Film Mat Engn Res Ctr Hunan Prov Sch Chem &

    Chem Engn Key Lab Theoret Organ Chem &

    Funct Mol Minist Edu Xiangtan 411201 Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 分子结构;
  • 关键词

    Molecular simulation; Heat conduction; Thermal conductivity; Temperature; Organic compounds;

    机译：分子模拟;导热;导热率;温度;有机化合物;

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