Effect of Flexibility on Thermal Transport in Breathing Porous Crystals
Effect of Flexibility on Thermal Transport in Breathing Porous Crystals
复制标题
柔性对呼吸多孔晶体热传输的影响
DOI：
10.1021/acs.jpcc.0c04353
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Wilmer, Christopher E.
中科院分区：
文献类型：
--
作者：
Sezginel, Kutay B.;Lee, Sangsuk;Babaei, Hasan;Wilmer, Christopher E.
为了了解气体加载时呼吸多孔晶体结构变化过程中的传热，我们使用分子动力学模拟研究了孔隙膨胀对一系列含有吸附气体的理想材料的导热率的影响。我们计算了晶格三个主轴的热导率，从代表晶体封闭形式的 40° 倾斜角开始，到代表开放形式的 90° 倾斜角。在不存在气体的情况下，倾斜方向的热导率随着孔的扩张而增加，而其他方向的热导率保持不变。在吸附气体存在的情况下，由于气晶体相互作用引入的声子散射，所有膨胀状态的多孔晶体都会降低热导率。同样，倾斜方向的导热系数随着孔隙的扩大而增加；然而，与孔隙中不存在气体的情况相比，这种增加不太明显。我们还表明，气体的扩散率在孔隙扩张过程中增加，有利于质量传输。
With the aim of understanding heat transfer during structural changes in breathing porous crystals upon gas loading, we study the effect of pore expansion on the thermal conductivity of a series of idealized materials containing adsorbed gas using molecular dynamics simulations. We calculated the thermal conductivity in three main axes of the crystal lattice starting from a tilt angle of 40° to represent the closed form of the crystal up to a tilt angle of 90° to represent the open form. With no gas present, the thermal conductivity increases in the tilt direction with pore expansion whereas thermal conductivity in other directions remains unchanged. In the presence of adsorbed gas, porous crystals at all states of expansion experience reduced thermal conductivity due to phonon scattering introduced by gas–crystal interactions. Similarly, the thermal conductivity in the tilt direction increases as the pore expands; however, the increase is less pronounced compared to the case with no gas present in the pores. We also show that the diffusivity of gas increases during pore expansion, facilitating mass transport.
影响因子：
9.5
作者：
Babaei, Hasan;McGaughey, Alan J. H.;Wilmer, Christopher E.
通讯作者：
Wilmer, Christopher E.