T0501-1-6 SAM内部およびSAM界面における熱輸送特性の分子動力学的研究(マイクロ・ナノスケールの熱流体現象(1))

Abstract

In this paper, we focused on heat transfer characteristics in the self-assembled monolayer (SAM) system with elucidating the dominant contribution of the molecular interactions to the heat transfer in each constituent phase, i.e., the alkanethiolate SAM phase, the interface of SAM and solvent, and alkane solvent phase. By using direct nonequilibrium molecular dynamics simulations, in which the temperature gradient was imposed across the SAM interface, each component of heat flux vector, which is transferred by molecular interactions including intra- and intermolecular interactions, were separately measured. Moreover, in order to investigate the effect of the SAM modification on thermal boundary resistance of the solid-liquid interface, the bare solid interface without the SAM was examined as well. As a result, the thermal boundary resistance at the SAM interface is much lower than that at the bare solid interface.