Effective Thermal Conductivity of MOF-5 Powder under a Hydrogen Atmosphere

Computation

Hui Wang²  Zhiguo Qu²  Wen Zhang³  Wenquan Tao²  Qinjun Kang¹ 

[1] MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China;;MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China; E-Mails:;School of Science, Xi’an Jiaotong University, Xi’an 710049, China; E-Mail:

关键词: GCMC;    effective thermal conductivity;    H₂ adsorption;    MOF-5 powder bed;    gaseous thermal conductivity;   

DOI  :  10.3390/computation3040558

来源: mdpi

【 摘 要 】

Effective thermal conductivity is an important thermophysical property in the design of metal-organic framework-5 (MOF-5)-based hydrogen storage tanks. A modified thermal conductivity model is built by coupling a theoretical model with the grand canonical Monte Carlo simulation (GCMC) to predict the effect of the H₂ adsorption process on the effective thermal conductivity of a MOF-5 powder bed at pressures ranging from 0.01 MPa to 50 MPa and temperatures ranging from 273.15 K to 368.15 K. Results show that the mean pore diameter of the MOF-5 crystal decreases with an increase in pressure and increases with an increase in temperature. The thermal conductivity of the adsorbed H₂ increases with an increased amount of H₂ adsorption. The effective thermal conductivity of the MOF-5 crystal is significantly enhanced by the H₂ adsorption at high pressure and low temperature. The effective thermal conductivity of the MOF-5 powder bed increases with an increase in pressure and remains nearly unchanged with an increase in temperature. The thermal conductivity of the MOF-5 powder bed increases linearly with the decreased porosity and increased thermal conductivity of the skeleton of the MOF-5 crystal. The variation in the effective thermal conductivities of the MOF-5 crystals and bed mainly results from the thermal conductivities of the gaseous and adsorption phases.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.