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首页> 外文期刊>ACS applied materials & interfaces >Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces
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Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces

机译：来自异质自组装单层的分子翅片效应增强了硬软界面的热传导

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摘要

Thermal transport across hard-soft interfaces is critical to many modern applications, such as composite materials, thermal management in microelectronics, solar-thermal phase transition, and nanoparticle-assisted hyperthermia therapeutics. In this study, we use equilibrium molecular dynamics (EMD) simulations combined with the Green-Kubo method to study how molecularly heterogeneous structures of the self-assembled monolayer (SAM) affect the thermal transport across the interfaces between the SAM-functionalized gold and organic liquids (hexylamine, propylamine and hexane). We focus on a practically synthesizable heterogeneous SAM featuring alternating short and long molecular chains. Such a structure is found to improve the thermal conductance across the hard-soft interface by 46-68% compared to a homogeneous nonpolar SAM. Through a series of further simulations and analyses, it is found that the root reason for this enhancement is the penetration of the liquid molecules into the spaces between the long SAM molecule chains, which increase the effective contact area. Such an effect is similar to the fins used in macroscopic heat exchanger. This "molecular fin" structure from the heterogeneous SAM studied in this work provides a new general route for enhancing thermal transport across hard-soft material interfaces.
机译：硬软接口的热传输对于许多现代应用，如复合材料，微电子，太阳能 - 热相转变和纳米粒子辅助热疗治疗剂的热管理至关重要。在这项研究中，我们使用平衡分子动力学（EMD）模拟与绿色KUBO方法相结合，研究自组装单层（SAM）的分子异质结构如何影响SAM官能化金和有机物之间的接口的热输送液体（己胺，丙胺和己烷）。我们专注于实际综合的异质性山姆，具有交替的短和长分子链。与均匀的非极性山姆相比，发现这种结构在46-68％上通过46-68％提高了硬质界面的热传导。通过一系列进一步的模拟和分析，发现这种增强的根本原因是液体分子将液体分子渗透到长山姆分子链之间的空间中，这增加了有效接触面积。这种效果类似于宏观热交换器中使用的翅片。该工作中研究的异质SAM的“分子翅片”结构提供了一种新的一般途径，用于增强跨软质材料界面的热传输。

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