A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent
A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent
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DOI：
10.1115/1.4027910
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发表时间：
2014-10
影响因子：
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通讯作者：
G. Kikugawa;T. Ohara;T. Kawaguchi;I. Kinefuchi;Y. Matsumoto
中科院分区：
文献类型：
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作者：
G. Kikugawa;T. Ohara;T. Kawaguchi;I. Kinefuchi;Y. Matsumoto
我们进行了分子动力学模拟的界面，这是由自组装单分子膜（SAM）和水溶剂的传热特性进行调查。特别是，局部热边界电导（TBC），这是一个逆的所谓的Kapitza电阻，在SAM-溶剂界面进行了评估，通过使用非平衡MD（NEMD）技术，其中的一维热能通量施加在整个界面。通过使用具有疏水和亲水性质的两种SAM末端，评估了这些界面与水溶剂的局部TBCs，结果显示由于SAM与溶剂之间的亲和力而导致的临界差异。为了阐明这种差异的原因，详细评估了有助于穿过界面的热能通量的微观组分，即，总的热能通量被分解为分子输运的贡献和通过分子相互作用进行的能量交换的贡献。Copyright © 2011 by ASME
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.Copyright © 2011 by ASME