Monte Carlo simulation of the gas-phase volumetric adsorption system: effects of dosing volume size, incremental dosing amount, pore shape and size, and temperature

Nguyen, Van T., Do, D. D. and Nicholson, D. (2011) Monte Carlo simulation of the gas-phase volumetric adsorption system: effects of dosing volume size, incremental dosing amount, pore shape and size, and temperature. Journal of Physical Chemistry B, 115 24: 7862-7871. doi:10.1021/jp202073r


Author Nguyen, Van T.
Do, D. D.
Nicholson, D.
Title Monte Carlo simulation of the gas-phase volumetric adsorption system: effects of dosing volume size, incremental dosing amount, pore shape and size, and temperature
Journal name Journal of Physical Chemistry B   Check publisher's open access policy
ISSN 1520-6106
1520-5207
Publication date 2011-06-23
Sub-type Article (original research)
DOI 10.1021/jp202073r
Open Access Status
Volume 115
Issue 24
Start page 7862
End page 7871
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Abstract We model the volumetric method commonly used in the measurement of gas-phase adsorption isotherms by using Monte Carlo (MC) simulation to study slit pore adsorption in a finite volume. Although the method has been used for a very long time, modeling of the operation by a Monte Carlo scheme to account properly for the exchange of mass between the solid and the finite dosing volume has not been widely studied in the literature. This paper presents the MC simulation of the system composed of the solid subsystem and the gas phase surrounding it. We show that not only the size of the dosing volume and the incremental dosing amount but also the pore shape, pore size, and temperature have significant effects on the unstable region of the phase diagram, especially when the system is going through a first-order transition. This study extends and augments the recent work of Puibasset et al.(1)by showing that the shape of the adsorbent walls and the incremental dosing amount can affect the chemical potential in the adsorption system.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

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