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Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductance

机译：石墨烯片之间的芳族分子连接：用于增强的热敏性的分子动力学筛选

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摘要

The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several potential applications in heat management. In this work, theoretical classical molecular dynamics simulations were conducted to design and evaluate thermal conductance of various molecules serving as thermal bridges between graphene nanosheets. A wide range of molecular junctions was studied, with a focus on the chemical structures that are viable to synthesize at laboratory scale. Thermal conductances were correlated with the length and mechanical stiffness of the chemical junctions. The simulated tensile deformation of the molecular junction revealed that the mechanical response is very sensitive to small differences in the chemical structure. The analysis of the vibrational density of states provided insights into the interfacial vibrational properties. A knowledge-driven design of the molecular junction structures is proposed, aiming at controlling interfacial thermal transport in nanomaterials. This approach may allow for the design of more efficient heat management in nanodevices, including flexible heat spreaders, bulk heat exchangers and heat storage devices.
机译：用于建立导电纳米颗粒的渗透网络的用于建立渗透网络的适当的设计和合成代表了一种开发更有效的导热纳米复合材料的机会，具有多种在热管理中的潜在应用。在这项工作中，进行了理论经典分子动力学模拟，以设计和评估用作石墨烯纳米片之间的热桥的各种分子的热传导。研究了广泛的分子结，重点是在实验室规模合成的化学结构上。热导流与化学交叉点的长度和机械刚度相关。分子结的模拟拉伸变形显示，机械响应对化学结构的小差异非常敏感。各州振动密度分析提供了界面振动性能的见解。提出了一种知识驱动的分子结结构的设计，旨在控制纳米材料中的界面热传输。这种方法可以允许在纳米型中设计更有效的热管理，包括柔性散热器，散装热交换器和蓄热装置。

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  • 来源
    《RSC Advances》 |2019年第27期|共9页
  • 作者

    Di Pierro Alessandro; Bernal Maria Mar; Martinez Diego; Mortazavi Bohayra; Saracco Guido; Fina Alberto;

  • 作者单位

    Politecn Torino Dipartimento Sci Appl &

    Tecnol Alessandria Campus Viale Teresa Michel 5 I-15121 Alessandria Italy;

    Politecn Torino Dipartimento Sci Appl &

    Tecnol Alessandria Campus Viale Teresa Michel 5 I-15121 Alessandria Italy;

    Politecn Torino Dipartimento Sci Appl &

    Tecnol Alessandria Campus Viale Teresa Michel 5 I-15121 Alessandria Italy;

    Bauhaus Univ Weimar Inst Struct Mech Marienstr 15 D-99423 Weimar Germany;

    Politecn Torino Dipartimento Sci Appl &

    Tecnol Alessandria Campus Viale Teresa Michel 5 I-15121 Alessandria Italy;

    Politecn Torino Dipartimento Sci Appl &

    Tecnol Alessandria Campus Viale Teresa Michel 5 I-15121 Alessandria Italy;

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  • 正文语种 eng
  • 中图分类 化学;
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