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Computation 2015, 3(4), 558-573; doi:10.3390/computation3040558

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

1
MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an 710049, China
2
School of Science, Xi’an Jiaotong University, Xi’an 710049, China
*
Author to whom correspondence should be addressed.
Academic Editors: Qinjun Kang and Li Chen
Received: 8 September 2015 / Revised: 22 October 2015 / Accepted: 3 November 2015 / Published: 6 November 2015
(This article belongs to the Special Issue Advances in Modeling Flow and Transport in Porous Media)
View Full-Text   |   Download PDF [1899 KB, uploaded 6 November 2015]   |  

Abstract

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. View Full-Text
Keywords: GCMC; effective thermal conductivity; H2 adsorption; MOF-5 powder bed; gaseous thermal conductivity GCMC; effective thermal conductivity; H2 adsorption; MOF-5 powder bed; gaseous thermal conductivity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wang, H.; Qu, Z.; Zhang, W.; Tao, W. Effective Thermal Conductivity of MOF-5 Powder under a Hydrogen Atmosphere. Computation 2015, 3, 558-573.

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