Atomic structure causing an obvious difference in thermal conductance at the Pd-H2O interface: a molecular dynamics simulation.

Thermal transfer across solid-liquid interfaces is influenced by multiple factors such as surface wettability, interfacial water layer density, molecular structure, and mass density depletion length. However, the dominant factors in interfacial heat transport are yet to be investigated. In this work, we explore the contributions from these factors by employing the Pd-water model for water molecules forming ordered, partially ordered, and disordered structures on Pd (100), (110) and (111) surfaces, respectively. The results revealed that the ordered water layer on the (100) surface can introduce a "phonon bridge" at the solid-liquid interface to improve thermal transfer, while the partially ordered water layer on the (110) surface can further promote thermal transfer due to the enhanced interfacial friction. On the other hand, the decreased density depletion length also makes dominant contributions to the enhancement of interfacial thermal transfer. The results are explained by the interfacial friction coefficient, surface potential energy distribution and density depletion length. We also introduce an efficient technique by tuning the vacancy defects on the solid surface to tune the atomic structure as well as the thermal transfer. Our study reveals the complex relationship between the atomic structure of the crystal face, the water layer structure and the thermal boundary conductance, which will inspire more experimental and theoretical studies toward the improvement of interfacial thermal transport by tuning the structure of the water layer.

Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study.

The thermal properties of the two novel 2D carbon allotropes with five-five-eight-membered rings are explored using molecular dynamics simulations. Our results reveal that the thermal conductivity increases monotonically with increasing size. The thermal conductivities of infinite sizes are obtained by linear relationships of the inverse length and inverse thermal conductivity. The converged thermal conductivity obtained by extrapolation in the reverse non-equilibrium molecular dynamics method is found to be in reasonable agreement with that in the equilibrium molecular dynamics method. The much lower thermal conductivity, compared with graphene, is attributed to the lower phonon group velocity and phonon mean free path. Temperature and strain effects on thermal conductivity are also explored. The thermal conductivity decreases with increasing temperature and it can also be tuned through strain engineering in a large range. The effect of strain on TC is well explained by spectra analysis of phonon vibration. This study provides physical insight into thermal properties of the two carbon allotropes under different conditions and offers design guidelines for applications of novel two-dimensional carbon allotropes related devices.