高导热聚合物晶体的物理数据驱动发现

IF 4.7 2区 化学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Rohit Dahule*, Kenji Oqmhula, Ryo Maezono and Kenta Hongo*, 
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引用次数: 0

摘要

聚合物的高导热性(HTC)是一种重要的热物理性质,显著增强了工业应用,如现代电子和电气系统。由于聚合物合成的多个自由度,仅通过实验来探索HTC聚合物是不切实际的;因此,HTC有必要建立一个预测模型。在这种情况下,我们强调聚合物晶体,它被认为代表了真实聚合物的最高可能导热界限。在这里,HTC聚合物晶体是通过使用一种数据驱动的方法,结合物理信息筛选和第一原理声子计算,在计算上发现的。此外,选择了与导热系数相关的计算要求较低的物理量用于聚合物晶体,并对其相关性进行了研究。使用物理描述符对从聚合物基因组数据集中获得的1073个聚合物晶体结构进行高通量虚拟筛选。通过这种方法,我们鉴定出了聚亚胺(PMI)、聚亚甲基氧化物(PMO)和聚酰胺(PA)的聚合物晶体,它们在300 K时的晶格热导率(LTCs)分别为21.81、94.95和65.27 W/(m K)。在100 ~ 270 K的温度范围内,PMO的LTC均超过100 W/(m K)。此外,通过检测聚合物晶体的声子寿命、群速度、平均自由程和模态热容,进一步分析了所得结果,从而对其导热性背后的基本机制有了更深入的了解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Physics-Informed Data-Driven Discovery of Polymer Crystals with High Thermal Conductivity

High thermal conductivity (HTC) in polymers is a vital thermophysical property that significantly enhances industrial applications, such as modern electronics and electrical systems. Because of multiple degrees of freedom in polymer synthesis, it is impractical to explore HTC polymers solely through experimentation; hence, a predictive model for HTC is necessary. In this context, we emphasize polymer crystals, which are thought to represent the highest possible thermal conductivity bounds for real polymers. Here, the HTC polymer crystals were computationally discovered by using a data-driven method incorporating physics-informed screening with first-principles phonon calculations. Additionally, a less computationally demanding physical quantity associated with thermal conductivity was selected for the polymer crystals, and its correlations were investigated. A physics-informed descriptor was used to perform the high-throughput virtual screening of 1073 polymer crystal structures obtained from the polymer genome datasets. Through this strategy, we identified polymer crystals of polymethylenimine (PMI), poly(methylene oxide) (PMO), and polyamide (PA), with lattice thermal conductivities (LTCs) at 300 K of 21.81, 94.95, and 65.27 W/(m K), respectively. Moreover, the LTC of PMO exceeded 100 W/(m K) in the temperature range of 100–270 K. Additionally, the obtained results were further analyzed by examining phonon lifetimes, group velocity, mean free paths, and modal heat capacities of the polymer crystals, offering deeper insight into the fundamental mechanisms behind their thermal conductivity.

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来源期刊
CiteScore
7.20
自引率
6.00%
发文量
810
期刊介绍: ACS Applied Polymer Materials is an interdisciplinary journal publishing original research covering all aspects of engineering, chemistry, physics, and biology relevant to applications of polymers. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates fundamental knowledge in the areas of materials, engineering, physics, bioscience, polymer science and chemistry into important polymer applications. The journal is specifically interested in work that addresses relationships among structure, processing, morphology, chemistry, properties, and function as well as work that provide insights into mechanisms critical to the performance of the polymer for applications.
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