Constructing a force interaction model for thermal conductivity computation using molecular dynamics simulation: ethylene glycol as an example

This study aims to construct a force interaction model for thermal conductivity computation and to analyze the liquid properties in atomic level for liquid ethylene glycol (EG) using molecular dynamic simulation. The microscopic details of the molecular system and the macroscopic properties of experimental interest are connected by Green-Kubo relations. In addition, the major contributions of heat transfer modes for thermal conductivity due to convection, interaction, and torque are obtained quantitatively. This study reveals that the intramolecular interaction force fields result in different conformations of the EG in the liquid and thus the molecular shapes. The trans∕gauche ratio for EG's O-Me-Me-O torsional angle and the number of intermolecular∕intramolecular H-bonds are found to be important parameters affecting the thermal conductivity.