D245 アルカンチオールSAM膜界面の構造と熱輸送特性のMD解析(分子動力学2)

概要

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In this paper, molecular structure and heat transfer properties at the interface of alkanethiol SAMs (self-assembled monolayers) adsorbed on Au surface and toluene solvent are investigated by using molecular dynamics simulations. Heat transfer properties at the solid-liquid interface have not fully been understood as compared to the solid-solid interface because the phonon-based theoretical framework breaks down. In this study, we focus on the SAM-solvent interfaces on the solid substrate which are widely used not only in the industrial devices, but also in the biomaterials and biodevices. By molecular dynamics simulations of SAM-solvent systems, the molecular structures of toluene and SAM molecules are obtained and the difference of the heat transfer property between the SAM-modified interface and the bare solid-lquid interface (Au-toluene) is discussed.
一般社団法人日本機械学会の論文
2007-11-23