Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading

Do, D. D. and Do, H. D. (2004) Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading. Langmuir, 20 25: 10889-10899. doi:10.1021/la0486483


Author Do, D. D.
Do, H. D.
Title Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading
Journal name Langmuir   Check publisher's open access policy
ISSN 0743-7463
Publication date 2004-01-01
Year available 2004
Sub-type Article (original research)
DOI 10.1021/la0486483
Open Access Status Not yet assessed
Volume 20
Issue 25
Start page 10889
End page 10899
Total pages 11
Editor David G Whitten
Place of publication Washington
Publisher American Chemical Society
Language eng
Subject C1
290699 Chemical Engineering not elsewhere classified
620107 Cotton
Abstract Adsorption of ethylene and ethane on graphitized thermal carbon black and in slit pores whose walls are composed of graphene layers is studied in detail to investigate the packing efficiency, the two-dimensional critical temperature, and the variation of the isosteric heat of adsorption with loading and temperature. Here we used a Monte Carlo simulation method with a grand canonical Monte Carlo ensemble. A number of two-center Lennard-Jones (LJ) potential models are investigated to study the impact of the choice of potential models in the description of adsorption behavior. We chose two 2C-LJ potential models in our investigation of the (i) UA-TraPPE-LJ model of Martin and Siepmann (J. Phys. Chem. B 1998,102, 25692577) for ethane and Wick et al. (J. Phys. Chem. B 2000,104, 8008-8016) for ethylene and (ii) AUA4-LJ model of Ungerer et al. (J. Chem. Phys. 2000,112, 5499-5510) for ethane and Bourasseau et al. (J. Chem. Phys. 2003, 118, 3020-3034) for ethylene. These models are used to study the adsorption of ethane and ethylene on graphitized thermal carbon black. It is found that the solid-fluid binary interaction parameter is a function of adsorbate and temperature, and the adsorption isotherms and heat of adsorption are well described by both the UA-TraPPE and AUA models, although the UA-TraPPE model performs slightly better. However, the local distributions predicted by these two models are slightly different. These two models are used to explore the two-dimensional condensation for the graphitized thermal carbon black, and these values are 110 K for ethylene and 120 K for ethane.
Keyword Chemistry, Physical
Density-functional Theory
Canonical Monte-carlo
United-atom Description
Lennard-jones Mixtures
Computer-simulation
Slit-pores
Activated Carbon
Gas-adsorption
Transferable Potentials
Nitrogen Adsorption
Q-Index Code C1
Institutional Status UQ

 
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Created: Wed, 15 Aug 2007, 15:11:25 EST