论文标题
识别金属有机框架中热传输的瓶颈
Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks
论文作者
论文摘要
控制热能的传输是金属有机框架的大多数应用的关键。分析有效局部温度的演变，金属节点和有机接头之间的界面被确定为热传导的主要瓶颈。因此，可以利用该节点链接界面和金属原子质量的键合强度来调整导热率。该见解是通过分子动力学模拟以及先进的，从头开始的参数化力场结合使用的。本研究的重点是MOF-5，作为同核MOF的典型示例。尽管如此，主要的发现对于不同的节点结构和节点链键合化的化学效果而占了上风。提出的结果为MOF中的热传输开发详细的结构到特性关系奠定了基础，目的是为热传导的特定应用优化制定策略。
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.
