Transient Mass and Thermal Transport during Methane Adsorption into the Metal Organic Framework HKUST-1
Transient Mass and Thermal Transport during Methane Adsorption into the Metal Organic Framework HKUST-1
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DOI：
10.1021/acsami.7b13605
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发表时间：
2018-01-24
影响因子：
9.5
通讯作者：
Wilmer, Christopher E.
中科院分区：
文献类型：
--
作者：
Babaei, Hasan;McGaughey, Alan J. H.;Wilmer, Christopher E.
采用分子动力学模拟方法研究了甲烷在金属有机骨架HKUST-1中的吸附及其热的产生和耗散。瞬态模拟表明，在MOF中的热传输发生两个数量级的速度比气体扩散。然而，在MOF气体界面处的大热阻（相当于本体HKUST-1的127 nm）阻止了所产生的热的快速释放。在MOF气体界面处的传质阻力相当于1 nm的本体HKUST-1，并且在吸附过程中不存在瓶颈。这些结果提供了重要的见解MOFs的气体存储应用的应用。
Methane adsorption into the metal organic framework (MOF) HKUST-1 and the resulting heat generation and dissipation are investigated using molecular dynamics simulations. Transient simulations reveal that thermal transport in the MOF occurs two orders of magnitude faster than gas diffusion. A large thermal resistance at the MOF gas interface (equivalent to 127 nm of bulk HKUST-1), however, prevents fast release of the generated heat. The mass transport resistance at the MOF gas interface is equivalent to 1 nm of bulk HKUST-1 and does not present a bottleneck in the adsorption process. These results provide important insights into the application of MOFs for gas storage applications.