The structure of high-pressure adsorbed fluids in slit-pores

Bhatia S.K., Nguyen T.X., Tran K. and Nicholson D. (2006) The structure of high-pressure adsorbed fluids in slit-pores. Studies in Surface Science and Catalysis, 160 503-509.

Author Bhatia S.K.
Nguyen T.X.
Tran K.
Nicholson D.
Title The structure of high-pressure adsorbed fluids in slit-pores
Journal name Studies in Surface Science and Catalysis   Check publisher's open access policy
ISSN 0167-2991
Publication date 2006-01-01
Sub-type Article (original research)
Volume 160
Start page 503
End page 509
Total pages 7
Subject 1606 Political Science
1503 Business and Management
Abstract We present simulation results for the packing for single center Lennard Jones models of adsorbed fluids such as methane, carbon dioxide and carbon tetrachloride at high pressure in carbon slit pores. These show a series of packing transitions that are well described by a lattice density functional theory model developed in our laboratory. By contrast, simulations show that these transitions are absent for a three-center model, which provides a more adequate representation of carbon dioxide. Analysis of the simulation results shows that alternations of flat lying molecules and rotated molecules can occur in this case as the pore width is increased. The presence or absence of quadrupoles has negligible effect on these high-density structures.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Scopus Import - Archived
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Created: Tue, 14 Jun 2016, 13:25:20 EST by System User