Effects of Functional Group and Surface Roughness on Adsorption of Carbon Dioxide in Porous Glass by Grand Canonical Monte Carlo Simulation Study

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Published: Apr 17, 2018
Keywords:
Adsorption Carbon Dioxide Functional Group Monte Carlo Simulation Porous Glass

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Chontira Boonfung
School of Chemical Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima
Niphat Ketprasoet
School of Chemical Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima
Chaiyot Tangsathitkulchai
School of Chemical Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima
Atichat Wongkoblap
School of Chemical Engineering, Institute of Engineering, Suranaree University of Technology, Nakhon Ratchasima

Abstract

Adsorption of carbon dioxide in porous glass with different widths varying from 10-60 Å at 283 K are studied in this research using Monte Carlo simulation method. The molecular model of porous glass is assumed to be composed of SiO4 crystal and the atoms in it are laid in different planes. Two layers of crystal are parallel and perpendicular to the z-axis, the distance between these crystal layers is defined as the pore width (H). The porous glass surfaces are contained either functional groups or defects, it is found that the adsorption increases rapidly at low pressures and then it gradually increases with pressure. The functional groups show insignificant effect on adsorption isotherm, while an early onset in adsorption isotherm is observed in the case of surface roughness.

Article Details

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Vol. 28 No. 1 (2018): January-March, 2018
Section
Engineering Research Articles

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References

[1] J. G. Harris and K. H. Yung, “Carbon dioxide’s liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model,” The Journal of Physical Chemistry, vol. 99, no. 31, pp. 12021–12024, 1995.

[2] D. D. Do and H. D. Do, “Pore characterization of carbonaceous materials by DFT and GCMC simulations: A review,” Adsorption Science & Technology, vol. 21, no. 5, pp. 389–423, 2003.

[3] J. P. Jeffrey and J. I. Siepman, “Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen,” AIChE Journal, vol. 47, no.7, pp. 1676–1682, 2001.

[4] C. M. Tenney and C. M. Lastoskie, “Molecular simulation of carbon dioxide adsorption in chemically and structurally heterogeneous porous carbons,” AIChE Journal, vol. 25, no. 4, pp. 343–354, 2003.

[5] S. Calero, D. Dubbeldam, R. Krishna, B. Smit, T. J. H. Wlugt, J. F. M. Denayer, J. A. Martens, and T. L. M. Maesen, “Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites,” Journal of the America Chemical Society, vol. 126, pp. 11377–11386, 2004.

[6] Y. Liu and J. Wilcox, “Effects of surface heterogeneity on the adsorption of CO2 in microporous carbons,” Environmental Science & Technology, vol. 46, pp. 1940–1947, 2012.

[7] D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed., New York: Academic Press, 2002.

[8] S. Samios, A .K. Stubos, N. K. Kanellopoulos, R. F. Cracknell, G. K. Papadopoulos, and D. Nicholson, “Determination of micropore size distribution from grand canonical monte carlo simulations and experimental CO2 isotherm data,” Langmuir, vol. 13, pp. 2795–2802, 1997.