Heat conduction in chain polymer liquids: Molecular dynamics study on the contributions of inter- and intramolecular energy transfer
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- Taku Ohara
- Tohoku University 1 Institute of Fluid Science, , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan
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- Tan Chia Yuan
- Tohoku University 2 Graduate School of Engineering, , Aramaki Aoba, Aoba-ku, Sendai 980-77, Japan
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- Daichi Torii
- Hitachi Plant Technologies, Ltd. 3 , 603 Kandatsu, Tsuchiura, 300-0013, Japan
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- Gota Kikugawa
- Tohoku University 1 Institute of Fluid Science, , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan
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- Naohiro Kosugi
- Tohoku University 2 Graduate School of Engineering, , Aramaki Aoba, Aoba-ku, Sendai 980-77, Japan
抄録
<jats:p>In this paper, the molecular mechanisms which determine the thermal conductivity of long chain polymer liquids are discussed, based on the results observed in molecular dynamics simulations. Linear n-alkanes, which are typical polymer molecules, were chosen as the target of our studies. Non-equilibrium molecular dynamics simulations of bulk liquid n-alkanes under a constant temperature gradient were performed. Saturated liquids of n-alkanes with six different chain lengths were examined at the same reduced temperature (0.7Tc), and the contributions of inter- and intramolecular energy transfer to heat conduction flux, which were identified as components of heat flux by the authors’ previous study [J. Chem. Phys. 128, 044504 (2008)10.1063/1.2821963], were observed. The present study compared n-alkane liquids with various molecular lengths at the same reduced temperature and corresponding saturated densities, and found that the contribution of intramolecular energy transfer to the total heat flux, relative to that of intermolecular energy transfer, increased with the molecular length. The study revealed that in long chain polymer liquids, thermal energy is mainly transferred in the space along the stiff intramolecular bonds. This finding implies a connection between anisotropic thermal conductivity and the orientation of molecules in various organized structures with long polymer molecules aligned in a certain direction, which includes confined polymer liquids and self-organized structures such as membranes of amphiphilic molecules in water.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 135 (3), 034507-, 2011-07-21
AIP Publishing
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詳細情報 詳細情報について
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- CRID
- 1360846642022365952
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- ISSN
- 10897690
- 00219606
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- データソース種別
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- Crossref
- KAKEN