Computer simulation of argon adsorption on graphite surface from subcritical to supercritical conditions: The behavior of differential and integral molar enthalpies of adsorption

Fan, CY, Do, DD, Li, ZL and Nicholson, D (2010) Computer simulation of argon adsorption on graphite surface from subcritical to supercritical conditions: The behavior of differential and integral molar enthalpies of adsorption. Langmuir, 26 20: 15852-15864. doi:10.1021/la1024857

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Author Fan, CY
Do, DD
Li, ZL
Nicholson, D
Title Computer simulation of argon adsorption on graphite surface from subcritical to supercritical conditions: The behavior of differential and integral molar enthalpies of adsorption
Journal name Langmuir   Check publisher's open access policy
ISSN 0743-7463
Publication date 2010-10-01
Year available 2010
Sub-type Article (original research)
DOI 10.1021/la1024857
Volume 26
Issue 20
Start page 15852
End page 15864
Total pages 13
Place of publication Washington, D.C. U.S.A.
Publisher American Chemical Society
Language eng
Subject 0904 Chemical Engineering
Abstract We investigate in detail the computer simulation of argon adsorption on a graphite surface over a very wide range of temperature, from below the triple point to well above the critical point. Adsorption over such a wide temperature range has not been reported previously in the form of adsorption isotherms and enthalpy change during adsorption. The adsorption isotherms can be classified broadly into four categories: below the triple point, the isotherms show stepwise character (a strict layering mechanism) with 2D condensation; type II (according to the IUPAC classification) is followed by isotherms at temperatures above the triple point and below the critical point and a sharp spike is seen for isotherms in the neighborhood of the critical point; and finally the typical behavior of a maximum is observed for isotherms above the critical point. For the isosteric heat, the heat curve (plotted against loading) remains finite for subcritical conditions but is infinite (singularity) at the maximum in excess loading for supercritical adsorption. For the latter case, a better representation of the energy change is the use of the integral molecular enthalpy because this does not exhibit a singularity as in the case of isosteric heat. We compare the differential and integral molecular enthalpies for the subcritical and supercritical adsorptions. © 2010 American Chemical Society.
Keyword Thermal Carbon-black
Molecular Simulation
Potential Models
Adsorbed Atoms
Simple Gases
Monte-Carlo
Methane
Excess
Isotherms
Pressures
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online September 22, 2010.

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2011 Collection
 
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Created: Sun, 31 Oct 2010, 10:04:15 EST