Multiscale Modeling of Heat Conduction in a Hydroxyethyl Cellulose/Boron Nitride Composite Realizing Ultrahigh Thermal Conductivity via a “Moisture-Activated” Strategy

IF 8.3 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Applied Materials & Interfaces Pub Date : 2024-12-19 DOI:10.1021/acsami.4c20264
Chenggong Zhao, Chen Jiang, Bingheng Li, Yuanzheng Tang, Xinfeng Wu, Changqing Liu, Yan He, Wei Yu, Yifan Li
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Abstract

Polymer-based thermally conductive composites are widely used in microelectronics for heat dissipation and packaging, for which the filler arrangement and the filler/matrix interfacial thermal resistance (ITR) are key factors limiting superior thermal conduction realization. This work reveals the effects of filler modification and orientation on thermal duction in the boron nitride (BN)/hydroxyethyl cellulose (HEC) through multiscale simulation approaches. Nonequilibrium molecular dynamics (NEMD) identifies that the thermal conductivity of the BN molecule is not size-dependent and proves that thermal resistance is dramatically reduced after hydroxylation modification (BNOH). Finite element simulation (FEM) reveals that maintaining a proper tilt of BN may improve both the cross-plane and in-plane thermal conductivity of the composite. Experimentally, BNOH/HEC composites with high self-viscosity are prepared via a “moisture-activated” strategy, for which the introduction of BNOH and wet hot pressing contribute to the thermal resistance reduction and filler orientation, respectively. The in-plane thermal conductivity reaches 30.64 W/mK with a cross-plane thermal conductivity of 5.06 W/mK. The films show good adaptability to surface morphology with the thermal resistance decreasing to 1.42 K·cm2/W. Practical thermal management demonstrates that the incorporation of BNOH/HEC facilitates a 15.05 °C reduction of the LED Al substrate compared to the common composite film.

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来源期刊
ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces 工程技术-材料科学:综合
CiteScore
16.00
自引率
6.30%
发文量
4978
审稿时长
1.8 months
期刊介绍: ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
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