Document Detail


Theoretical prediction of high pressure methane adsorption in porous aromatic frameworks (PAFs).
MedLine Citation:
PMID:  22935012     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The adsorption isotherms of methane in four micro- and mesoporous materials, based on the diamond structure with (poly)phenyl chains inserted in all the C-C bonds, have been simulated with Grand Canonical Monte Carlo technique. The pressure range was extended above 250 bar and the isotherms were computed at 298, 313 and 353 K, to explore the potentiality of these materials for automotive applications, increasing the capacity of high-pressure tanks or storing a comparable amount of gas at much lower pressure. The force field employed in the simulations was optimized to fit the correct behaviour of the free gas in all the pressure range and to reproduce the methane-phenyl interactions computed at high quantum mechanical level (post Hartree Fock). All the examined materials showed a high affinity for methane, ensuring a larger storage of gas than simple compression in all the conditions: two samples exceeded the target proposed by US Department of Energy for methane storage in low pressure fuel tanks (180 cm3 (STP) / cm3 at 35 bar and room temperature).
Authors:
Maurizio Cossi; Giorgio Gatti; Lorenzo Canti; Lorenzo Tei; Mina Errahali; Leonardo Marchese
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-8-30
Journal Detail:
Title:  Langmuir : the ACS journal of surfaces and colloids     Volume:  -     ISSN:  1520-5827     ISO Abbreviation:  Langmuir     Publication Date:  2012 Aug 
Date Detail:
Created Date:  2012-8-31     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9882736     Medline TA:  Langmuir     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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