A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent

2009 ◽  
Vol 130 (7) ◽  
pp. 074706 ◽  
Author(s):  
Gota Kikugawa ◽  
Taku Ohara ◽  
Toru Kawaguchi ◽  
Eiichi Torigoe ◽  
Yasumasa Hagiwara ◽  
...  
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Organic Solvent ◽  
Heat Transfer Characteristics ◽  
Self Assembled Monolayer ◽  
Transfer Characteristics ◽  
Self Assembled

A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent

2011 ◽  
Author(s):  
Gota Kikugawa ◽  
Taku Ohara ◽  
Toru Kawaguchi ◽  
Ikuya Kinefuchi ◽  
Yoichiro Matsumoto
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Energy Flux ◽  
Thermal Energy ◽  
Molecular Transport ◽  
Heat Transfer Characteristics ◽  
Self Assembled Monolayer ◽  
Transfer Characteristics ◽  
Water Solvent ◽  
Self Assembled

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.

A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent

2014 ◽  
Vol 136 (10) ◽  
Author(s):  
Gota Kikugawa ◽  
Taku Ohara ◽  
Tohru Kawaguchi ◽  
Ikuya Kinefuchi ◽  
Yoichiro Matsumoto
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Energy Flux ◽  
Thermal Energy ◽  
Molecular Transport ◽  
Heat Transfer Characteristics ◽  
Self Assembled Monolayer ◽  
Transfer Characteristics ◽  
Water Solvent ◽  
Self Assembled

We performed molecular dynamics (MD) 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 molecular-scale mechanism that makes this difference, microscopic components contributing to thermal energy flux across the interface of hydrophilic SAM and water were evaluated in detail, i.e., the total thermal energy flux is decomposed into the heat transfer modes such as the contribution of molecular transport and that of energy exchange by molecular interactions. These heat transfer modes were also compared with those in the bulk water.

T0501-1-6 A Molecular Dynamics Study on Heat Transfer Characteristics at the SAM Phase and SAM Interface

2009 ◽  
Vol 2009.8 (0) ◽  
pp. 105-106
Author(s):  
Gota Kikugawa ◽  
Takato Mochimaru ◽  
Taku Ohara ◽  
Toru Kawaguchi ◽  
Yoichiro Matsumoto
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Heat Transfer Characteristics ◽  
Transfer Characteristics
Sign in / Sign up

Export Citation Format

Share Document