High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
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DOI：
10.1038/s41524-022-00961-x
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发表时间：
2023-01-20
影响因子：
9.7
通讯作者：
Wilmer, Christopher E.
中科院分区：
文献类型：
--
作者：
Islamov, Meiirbek;Babaei, Hasan;Wilmer, Christopher E.
金属有机框架（MOFs）中的热能管理是许多基于吸附的应用（如气体储存和分离）的重要但经常被忽视的挑战。尽管它的重要性，有不足的理解的结构-性质的关系，管理在MOFs的热传输。为了对这些关系提供数据驱动的视角，在这里，我们利用经典的分子动力学模拟和使用ToBaCCo 3.0代码创建的10，194个假设的MOFs对MOFs中的热导率k进行了大规模计算筛选。我们发现，高密度（> 1.0 g cm（-3）），小孔（< 10埃）和四个连接的金属节点有利于MOFs中的高热导率。我们还发现，36个MOFs表现出超低的热导率（< 0.02 W m（-1）K-1），这主要是由于具有极大的孔隙（类似于65埃）。此外，我们发现了六个假设的MOFs具有非常高的热导率（> 10 W m（-1）K-1），我们在额外的详细描述的结构。
Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure-property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large-scale computational screening of thermal conductivity k in MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm(-3)), small pores (< 10 angstrom), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m(-1) K-1), which is primarily due to having extremely large pores (similar to 65 angstrom). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (> 10 W m(-1) K-1), the structures of which we describe in additional detail.