A molecular dynamics study on heat transfer characteristics over the interface of self-assembled monolayer and water solvent

Gota Kikugawa, Taku Ohara, Toru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We performed molecular dynamics simulations of the interface which is comprised of self-assembled monolayer (SAM) and water solvent to investigate heat transfer characteristics. In particular, local thermal boundary conductance (TBC), which is an inverse of so-called Kapitza resistance, at the SAM-solvent interface was evaluated by using the nonequilibrium MD (NEMD) technique in which the one-dimensional thermal energy flux was imposed across the interface. By using two kinds of SAM terminal with hydrophobic and hydrophilic properties, the local TBCs of these interfaces with water solvent were evaluated, and the result showed a critical difference due to an affinity between SAM and solvent. In order to elucidate the reason for this difference, microscopic components contributing to thermal energy flux across the interface were evaluated in detail, i.e., the total thermal energy flux is decomposed into the contribution of molecular transport and that of energy exchange by molecular interactions.

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Publication statusPublished - 1 Dec 2011
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 13 Mar 201117 Mar 2011

Publication series

NameASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Conference

ConferenceASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period13/03/1117/03/11

    Fingerprint

Cite this

Kikugawa, G., Ohara, T., Kawaguchi, T., Kinefuchi, I., & Matsumoto, Y. (2011). A molecular dynamics study on heat transfer characteristics over the interface of self-assembled monolayer and water solvent. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 (ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011).