Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism

WQ Liu and F Yang and YD Zhang and H Zhou, MOLECULAR SIMULATION, 47, 1050-1058 (2021).

DOI: 10.1080/08927022.2021.1945594

Heat transfer is an important transmission phenomenon in the nature, and thermal conductivity is a basic thermodynamic data. In the process of chemical production, the reactants and products are mostly mixed liquid systems, but their thermal conductivity data are missing and difficult to define. The mechanism of thermal conductivity of liquid organics is still not sufficiently clarified at present. In this paper, the heat conduction of binary liquid organic mixtures: 3-pentanone + butanol, butanol + decane and heptane + n-undecane was simulated by nonequilibrium molecular dynamics, and the thermal conductivity at different weight fraction was calculated. The deviation between the calculated value and the experimental value of thermal conductivity is less than 9.3%. The results of heat flux decomposition and atomic heat path analysis show that thermal energy is mainly transferred through Coulomb interaction, kinetic energy and torsion angle. In addition, the molecular structure of the mixture and the weight fraction of each component are significantly correlated with the heat transfer mechanism. This study provides a preliminary insight into the heat transfer mechanism of binary liquid organic mixtures.

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