确定金属有机框架中热传输的瓶颈
Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks
摘要：
控制热能的传输是金属有机框架的大多数应用的关键。通过分析有效局部温度的演化，将金属节点和有机连接体之间的界面确定为热传导的主要瓶颈。因此，可以利用改变节点-连接器界面处的键合强度和金属原子的质量来调整热导率。这种见解是采用分子动力学模拟结合先进的从头算参数化力场。本研究的重点是MOF-5作为等网状MOF的典型例子。尽管如此，关键的发现占主导地位，不同的节点结构和节点连接键的化学。所提出的结果奠定了基础，为开发详细的结构与性能的关系，在MOFs的热传输的目标是设计策略的热传导的应用特定的优化。
英文摘要：
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified as the primary bottlenecks for heat conduction. Consequently, changing the bonding strength at that node-linker interface and the mass of the metal atoms can be exploited to tune the thermal conductivity. This insight is generated employing molecular dynamics simulations in conjunction with advanced, ab initio parametrized force fields. The focus of the present study is on MOF-5 as a prototypical example of an isoreticular MOF. Still, the key findings prevail for different node structures and node-linker bonding chemistries. The presented results lay the foundation for developing detailed structure-to-property relationships for thermal transport in MOFs with the goal of devising strategies for the application-specific optimization of heat conduction.
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