Interfacial thermal resistance calculations for weak solid-liquid atom interactions using equilibrium molecular dynamics

XY Zhang and K Fujiwara and M Shibahara, MOLECULAR SIMULATION, 49, 954-965 (2023).

DOI: 10.1080/08927022.2023.2202763

This study investigates the use of equilibrium molecular dynamics (EMD) simulations for determining interfacial thermal resistance (ITR) at solid-liquid interfaces. The Green-Kubo theorem is typically used for this purpose, but it may not be suitable for hydrophobic conditions where the interaction between liquid and solid atoms is weak. Two EMD simulation methods were used to calculate ITR at interfaces under different wetting conditions: one using instantaneous temperature differences and the other using instantaneous heat flux. The data derived from the EMD simulation using instantaneous temperature difference could not converge due to weak intermolecular interactions, leading to inaccurate ITR calculations. To address this issue, a method for calculating ITR in the frequency domain is proposed. Results showed that both EMD methods produced different results from non-equilibrium molecular dynamics (NEMD), with the ITR of EMD using instantaneous heat flux being higher than that of NEMD, while the ITR of EMD using instantaneous temperature was lower, and in good agreement with NEMD. Overall, this study highlights the limitations of using EMD simulations for calculating ITR at solid-liquid interfaces in hydrophobic conditions and proposes a new method for improving accuracy in these situations.

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