Monte Carlo simulation and experimental studies on the low temperature characterization of nitrogen adsorption on graphite

Fan, Chunyan, Do, D. D., Nicholson, D., Jagiello, Jacek, Kenvin, Jeffrey and Puzan, Marissa (2013) Monte Carlo simulation and experimental studies on the low temperature characterization of nitrogen adsorption on graphite. Carbon, 52 158-170. doi:10.1016/j.carbon.2012.09.017


Author Fan, Chunyan
Do, D. D.
Nicholson, D.
Jagiello, Jacek
Kenvin, Jeffrey
Puzan, Marissa
Title Monte Carlo simulation and experimental studies on the low temperature characterization of nitrogen adsorption on graphite
Journal name Carbon   Check publisher's open access policy
ISSN 0008-6223
1873-3891
Publication date 2013-02-01
Year available 2012
Sub-type Article (original research)
DOI 10.1016/j.carbon.2012.09.017
Volume 52
Start page 158
End page 170
Total pages 13
Place of publication Oxford, United Kingdom
Publisher Pergamon
Collection year 2013
Language eng
Formatted abstract
Adsorption of nitrogen is commonly used to characterise porous carbon solids, and an important prerequisite for a good characterization is that the molecular model for nitrogen should give the correct description of adsorption on a graphite surface over a range of temperatures. To investigate the role of the molecular shape and quadrupole of nitrogen at temperatures below the boiling point we carried out a comprehensive molecular simulation study of the performance of two popular molecular models for nitrogen: (1) 1-site LJ model (1CLJ) and (2) a model with two LJ sites and three partial charges (2CLJ+3q). It was found that, although the 2CLJ+3q model generally gave a better description of the isotherms than the 1CLJ model, when used in Grand Canonical Monte Carlo simulations, it was not able to account for the known spike in the heat curve versus loading at 77 K. When the simulations were re-run in the recently introduced Bin-MC scheme in a canonical ensemble better agreement was found between simulation results and the experimental data for the 2CLJ+3q model over a wide range of temperatures; a result that has not been previously reported in the literature.
Keyword Thermal Carbon Black
Computer simulation
Physical Adsorption
Adsorbed Atoms
Multilayer Adsorption
Molecular Simulation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2013 Collection
 
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