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Quantitative Molecular Dynamics Simulation of High Pressure Adsorption Isotherms of Methane on Graphite

 

作者: E. M. Aydt,   R. Hentschke,  

 

期刊: Berichte der Bunsengesellschaft für physikalische Chemie  （WILEY Available online 1997）
卷期: Volume 101, issue 1  

页码: 79-83

 

ISSN:0005-9021

 

年代: 1997

 

DOI:10.1002/bbpc.19971010110

 

出版商: Wiley‐VCH Verlag GmbH&Co. KGaA

 

关键词: Adsorption;Computer Experiments;Interfaces

 

数据来源: WILEY

 

摘要:

AbstractWe perform computer simulations of methane in a slit shaped graphite pore using the molecular dynamics technique. From the equilibrium density profile across the pore we determine the adsorption isotherms in the pressure range between 20 and 200 bar for the two temperatures −20° and 50°C. The simulated surface excess concentration is found to be in good agreement with the experim

 

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