分子動力学法による親水・疎水性表面での伝熱機構の解析

抄録

Enhancement of thermal transport at solid-liquid interface is important factor for various devices. One of the problems of thermal transport is the thermal contact resistance at solid-liquid interface. In this study, we investigated the wettability and heat transfer mechanism by using the molecular dynamics (MD) simulation to understand the mechanism of thermal resistance. We prepared one water droplet on graphite (0001), OH-terminated graphite (1010) and F-terminated graphite (1010) surfaces. All simulations are performed based on the LAMMPS package. We analyzed the radial distribution functions (RDF) of water droplet and wettability at graphite (0001) and OH-terminated graphite (1010) surfaces. The RDF of water droplet obtained from MD simulations was compared with experimental data to evaluate the reliability of the models and parameters. Contact angle of water droplet on hydrophobic graphite (0001) surface was smaller than 90°. Contrary, the water droplet was dispersed on hydrophilic OH-terminated (1010) surface. We found that the surface chemical species affect to the wettability at solid-liquid interface.