The solid-liquid phase change and heat conduction phenomena of erythritol at the microscale were studied using molecular dynamics (MD) simulation. The GROMOS force field was first utilized to calculate the density of erythritol in both solid and liquid phases. The applicability of this force field was verified by comparing the predicted density with the measured values. The microscale melting process of erythritol was simulated using interface/NPT method. The temperature corresponding to a sudden volume increase of the simulated system was identified as the melting point (~400 K)

which is in agreement with the measured value of (392±1) K. Due to lowering of the nucleation free energy barrier by introducing a solid-liquid interface

this method was exhibited to have a better performance in simulating the microscale melting process than the direct heating method on solid erythritol. Moreover

non-equilibrium MD simulation was performed to study the microscale heat conduction between erythritol molecules. The thermal conductivity of liquid erythritol was predicted in the range of 0.33-0.35 Wm-1K-1

which is consistent with the measured value of (0.33±0.02) Wm-1K-1 on bulk erythritol. The predicted thermal conductivity was found to have a negligible dependence on the size of the simulated system because of the random distribution of erythritol molecules in liquid phase.