On the phase transition in a monolayer adsorbed on graphite at temperatures below the 2D-critical temperature

Phadungbut, Poomiwat, Nguyen, Van T., Do, D. D., Nicholson D. and Tangsathitkulchai, Chaiyot (2014) On the phase transition in a monolayer adsorbed on graphite at temperatures below the 2D-critical temperature. Molecular Simulation, 41 5-6: 446-454. doi:10.1080/08927022.2014.958152


Author Phadungbut, Poomiwat
Nguyen, Van T.
Do, D. D.
Nicholson D.
Tangsathitkulchai, Chaiyot
Title On the phase transition in a monolayer adsorbed on graphite at temperatures below the 2D-critical temperature
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 1029-0435
0892-7022
Publication date 2014-09-26
Year available 2014
Sub-type Article (original research)
DOI 10.1080/08927022.2014.958152
Open Access Status
Volume 41
Issue 5-6
Start page 446
End page 454
Total pages 9
Place of publication Abingdon, Oxfordshire, United Kingdom
Publisher Taylor & Francis
Collection year 2015
Language eng
Abstract Monte Carlo simulations in the grand ensemble and meso-canonical ensemble in which the adsorbent is connected to a finite reservoir have been used to study adsorption isotherms for monolayer argon adsorption on graphite at temperatures below the 2D-critical temperature in order to elucidate the microscopic details of the 2D-transitions: vapour–solid, vapour–liquid and liquid–solid. An S-shaped van der Waals (vdW) loop was found when a small square surface was used; however, for large square surfaces and rectangular surfaces the isotherms exhibit a vdW-type loop with a vertical segment which indicates the coexistence of two phases separated by a boundary that changes its shape with the loading. This coexistence occurs at the same chemical potential as determined by the mid-density scheme, developed by Do and co-workers (Z. Liu, L. Herrera, V.T. Nguyen, D.D. Do, and D. Nicholson, A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition. Mol Simul. 37(11):932–939, 2011; Z. Liu, D.D. Do, and D. Nicholson, A thermodynamic study of the mid-density scheme to determine the equilibrium phase transition in cylindrical pores. Mol Simul. 38(3):189–199, 2011).
Keyword Argon
Graphite
Phase transition
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Published online ahead of print 26 Sep 2014

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2015 Collection
 
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