On the evolution of the heat spike in the isosteric heat versus loading for argon adsorption on graphite-A new molecular model for graphite & reconciliation between experiment and computer simulation

Zeng, Yonghong, Horio, Keiji, Horikawa, Toshihide, Nakai, Kazuyuki, Do, D. D. and Nicholson, D. (2017) On the evolution of the heat spike in the isosteric heat versus loading for argon adsorption on graphite-A new molecular model for graphite & reconciliation between experiment and computer simulation. Carbon, 122 622-634. doi:10.1016/j.carbon.2017.07.010


Author Zeng, Yonghong
Horio, Keiji
Horikawa, Toshihide
Nakai, Kazuyuki
Do, D. D.
Nicholson, D.
Title On the evolution of the heat spike in the isosteric heat versus loading for argon adsorption on graphite-A new molecular model for graphite & reconciliation between experiment and computer simulation
Journal name Carbon   Check publisher's open access policy
ISSN 0008-6223
1873-3891
Publication date 2017-10-01
Sub-type Article (original research)
DOI 10.1016/j.carbon.2017.07.010
Open Access Status Not yet assessed
Volume 122
Start page 622
End page 634
Total pages 13
Place of publication Kidlington, Oxford, United Kingdom
Publisher Pergamon Press
Language eng
Subject 1600 Chemistry
Abstract We have carried out an extensive computer simulation of argon adsorption on graphite at temperatures in the range 40 K–100 K, using a new molecular model for graphite, and compared our simulation results with new high-resolution experimental data. The new model accounts for: (1) The energetic corrugation of the graphene surface. (2) The smaller collision diameter of the carbon atoms (0.28 nm) in the outermost graphene layer compared to 0.34 nm in the lower layers. (3) The increase in the interaction energy well depth between argon and the carbon atoms of the outermost layer. (4) The closer spacing between the first and second layers compared to that between the inner layers. The simulated adsorption isotherms and isosteric heats give an improved description of the experimental data, especially in capturing the low temperature transition from a 2D liquid to a solid-like adsorbate and subsequently to an incommensurate solid, and of the variation in these properties with respect to temperature. Analysis of the isosteric heat versus loading reveals details of the rearrangement of the adsorbed molecules during the layer transition.
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID DP160103540
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
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