M3-13 分子動力学法を用いた親水性SAMと水の界面熱抵抗の解析(M3 熱流体デバイス)

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The interfacial thermal resistance at the interface of 11-mercapoundecanol (-S(CH_2)_<11>OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. As a result, the interfacial thermal resistance was found to be a half of that in the system that consists of 1-dodecanthiol (-S(CH_2)_<11>OH) SAM adsorbed on Au(111) and toluene [Kikugawa, G., et al., J. Chem. Phys. (2009)]. Also the local thermal resistance between SAM and water was found to be very small. We consider that hydrogen bonds between SAM terminal and water contribute the effective thermal energy transfer from SAM to water. The detailed analysis of heat transport phenomena at the interface was performed and the influence of the bonding structure of water molecules near the interface on the thermal resistance was discussed.
2009-10-15