Investigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature  

作　　者：David Durette Pierre Benard Renju Zacharia Richard Chahine 

机构地区：[1]Hydrogen Research Institute,Universite du Quebec a Trois-Rivibres,Trois-Rivieres G9A 5H7,Canada [2]Gas Processing Center,College of Engineering,Qatar University,Doha,Qatar

出　　处：《Science Bulletin》2016年第8期594-600,共7页科学通报（英文版）

基　　金：support of Natural Sciences and Engineering Research Council of Canada;of the H2Can strategic network and the Centre québécois sur les matériaux fonctionnels(CQMF/Fonds de recherche du Que′bec-Nature et technologies)

摘　　要：We examine the high density limit of the adsorption isotherms of hydrogen on MOF-5. The isotherms are calculated using quantum GCMC simulations over the pressure range： 0-150 atm （1 atm = 1.01325 ~ 105 Pa） in the subcritical and supercritical state at 30, 50, 77, 113, 196 and 296 K. The fluid phase density in the pores for each temper- ature is calculated and shown to reach values higher than normal liquid density. The fluid phase density obtained at 30 K is observed to correspond to a highly compressed liquid. The radial distribution function of the adsorbed phase at 30 and 50 K are calculated. The adsorption isotherms are compared with available experimental data at 30, 50, 77 and 298 K.我们在 MOF-5 上检验氢的吸附等温线的高密度限制。等温线在压力范围上用量 GCMC 模拟被计算： 0-150 ? atm ( 1 ? atm ?=? 1.01325 ??猼'T资??????￣?猼'T???????????????????????????????????????????????搠楥瑮牥慣慬楴湯？？

关 键 词：Hydrogen adsorption isotherms MOF-5 Metal-organic frameworks Path integralgrand canonical Monte Carlo Radial distributionfunction . Hydrogen storage Hydrogen energyapplications 

分 类 号：O647.3[理学—物理化学] TM26[理学—化学]