期刊
CHEMICAL SCIENCE
卷 8, 期 1, 页码 583-589出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6sc03704f
关键词
-
资金
- Swanson School of Engineering
- Center for Simulation and Modeling (SAM) at the University of Pittsburgh
- NSF award [DMR-1507325]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1507325] Funding Source: National Science Foundation
We investigate the effect of pore size and shape on the thermal conductivity of a series of idealized metalorganic frameworks (MOFs) containing adsorbed gas using molecular simulations. With no gas present, the thermal conductivity decreases with increasing pore size. In the presence of adsorbed gas, MOFs with smaller pores experience reduced thermal conductivity due to phonon scattering introduced by gas-crystal interactions. In contrast, for larger pores (>1.7 nm), the adsorbed gas does not significantly affect thermal conductivity. This difference is due to the decreased probability of gas-crystal collisions in larger pore structures. In contrast to MOFs with simple cubic pores, the thermal conductivity in structures with triangular and hexagonal pore channels exhibits significant anisotropy. For different pore geometries at the same atomic density, hexagonal channel MOFs have both the highest and lowest thermal conductivities, along and across the channel direction, respectively. In the triangular and hexagonal channeled structures, the presence of gas molecules has different effects on thermal conductivity along different crystallographic directions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据