金与SiO2界面热导率的分子动力学研究

IF 2.7 3区工程技术 Q2 ENGINEERING, MECHANICAL

Nanoscale and Microscale Thermophysical Engineering Pub Date : 2022-01-02 DOI:10.1080/15567265.2022.2066585

S. M. Hatam-Lee, F. Jabbari, A. Rajabpour

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引用次数: 2

摘要

摘要在金纳米颗粒表面涂覆二氧化硅涂层可以提高其在癌症热疗中的热应用。本文利用经典非平衡分子动力学计算了金与二氧化硅界面的热导率。结果表明，分子动力学的计算结果与传统的扩散失配模型的预测结果不同。此外，无定形SiO2与金之间的界面热导率约为晶体二氧化硅的两倍，这可以通过计算状态失配的振动密度来解释。研究了金与二氧化硅界面热导率随范德华相互作用强度的变化规律。结果表明，当模拟温度从300 K增加到700 K时，电导增加了约30%。本文的研究结果可用于纳米流体系统，以及二氧化硅包覆金纳米颗粒在癌症热治疗中的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Interfacial thermal conductance between gold and SiO2: A molecular dynamics study

ABSTRACT Silica coating on a gold nanoparticle can improve its thermal application in cancer thermotherapy. In this paper, the interfacial thermal conductance between gold and silica is calculated utilizing classical non-equilibrium molecular dynamics. It is revealed that the results of molecular dynamics are different from what has been predicted by the conventional diffuse mismatch model. Furthermore, the interfacial thermal conductance between amorphous SiO2 and gold is approximately twice that of crystalline silica, which is explained by calculating the vibrational density of state mismatches. The interfacial thermal conductance variations in terms of van der Waals interaction strength between gold and silica are also investigated. It is revealed that the conductance increases by about 30% by increasing the simulation temperature from 300 to 700 K. The results of this paper can be useful in nanofluid systems, in addition to the application of silica-coated gold nanoparticles in cancer thermal therapy.

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来源期刊

Nanoscale and Microscale Thermophysical Engineering 工程技术-材料科学：表征与测试

CiteScore

5.90

自引率

2.40%

发文量

审稿时长

3.3 months

期刊介绍： Nanoscale and Microscale Thermophysical Engineering is a journal covering the basic science and engineering of nanoscale and microscale energy and mass transport, conversion, and storage processes. In addition, the journal addresses the uses of these principles for device and system applications in the fields of energy, environment, information, medicine, and transportation. The journal publishes both original research articles and reviews of historical accounts, latest progresses, and future directions in this rapidly advancing field. Papers deal with such topics as: transport and interactions of electrons, phonons, photons, and spins in solids, interfacial energy transport and phase change processes, microscale and nanoscale fluid and mass transport and chemical reaction, molecular-level energy transport, storage, conversion, reaction, and phase transition, near field thermal radiation and plasmonic effects, ultrafast and high spatial resolution measurements, multi length and time scale modeling and computations, processing of nanostructured materials, including composites, micro and nanoscale manufacturing, energy conversion and storage devices and systems, thermal management devices and systems, microfluidic and nanofluidic devices and systems, molecular analysis devices and systems.