Microscopic Mechanism on the Heat Conduction of Organic Liquids: A Molecular Dynamics Study

The research on energy conversion and transportation of fuels at a microscopic level is of great significance to the development of industry. As a new alternative fuel, alcohols are widely used in industry and daily life, so it is necessary to investigate the thermophysical properties of them. In this work, seven species of pure liquid alcohols were performed to investigate the microscopic mechanisms of thermal energy transfer by non-equilibrium molecular dynamic (NEMD) method. Firstly, the thermal conductivity of alcohols was calculated and was found to be consistent with the experimental data. Then, the influence of temperature on energy transfer is investigated, the results show that the contribution of convection energy transfer increases and both the inter- and intramolecular terms decrease with the increase of temperature. Finally, the influence of molecular length on energy transfer was investigated at the same temperature, and it is concluded that the contribution of the convective term decreases and the interactive term increases to the total heat flux with increasing the length of the chain. It is worth mentioning that the contribution of intramolecular energy transfer gradually becomes a dominant part of the total energy transfer as the linear chain molecule increases to a certain length and the number of carbon atoms at the intersection point of inter- and intramolecular energy transfer is similar to the turning point of thermal conductivity.