Abstract
Realistic molecular models of MCM-41 have been developed and used for studying the separation of carbon dioxide from flue gas mixtures using grand canonical Monte Carlo simulations. The simulated X-ray diffraction pattern and surface area of the models are in good agreement with experimental results reported in literature. Adsorption of pure carbon dioxide was studied on the three different models at two different temperatures, 273.2 K and 303.2 K. Isosteric heats of adsorption of CO2 calculated from the simulations were in the range 20–25 kJ/mol, which matches well with reported experimental values. The simulated CO2 adsorption isotherms showed good agreement with experimental isotherms at both the temperatures for two of the models, which were selected for further mixture adsorption studies. Binary CO2/N2 adsorption simulations were performed at different bulk gas compositions, and the selectivities of CO2 over N2 were observed to be in the range 4-10. Further studies on adsorption of ternary and quaternary bulk gas mixtures containing water vapor and O2 in addition to CO2 and N2 did not reveal any significant effect on CO2 adsorption and CO2-N2 selectivity.
Similar content being viewed by others
References
J. A. Mason, T. M. McDonald, T. H. Bae, J. E. Bachman, K. Sumida, J. J. Dutton, S. S. Kaye and J. R. Long, J. Am. Chem. Soc., 137, 4787 (2015).
Y. F. He and N. A. Seaton, Langmuir, 19, 10132 (2003).
Y. F. He and N. A. Seaton, Langmuir, 22, 1150 (2006).
C. T. Kresge, M. E. Leonowicz, W. J. Roth, J. C. Vartuli and J. S. Beck, Nature, 359, 710 (1992).
Z. H. Luan, C. F. Cheng, W. Z. Zhou and J. Klinowski, J. Phys. Chem., 99, 1018 (1995).
P. B. Amama, S. Lim, D. Ciuparu, Y. H. Yang, L. Pfefferle and G. L. Haller, J. Phys. Chem. B, 109, 2645 (2005).
J. H. Yun, T. Duren, F. J. Keil and N. A. Seaton, Langmuir, 18, 2693 (2002).
S. Zhuo, Y. Huang, J. Hu, H. Liu, Y. Hu and J. Jiang, J. Phys. Chem. C, 112, 11295 (2008).
S. Builes and L. F. Vega, J. Phys. Chem. C, 116, 3017 (2012).
Y. Jing, L. Wei, Y. Wang and Y. Yu, Chem. Eng. J., 220, 264 (2013).
A. Pajzderska, M. A. Gonzalez, J. Mielcarek and J. Wasicki, J. Phys. Chem. C, 118, 23701 (2014).
H. Linh Ngoc, Y. Schuurman, D. Farrusseng and B. Coasne, J. Phys. Chem. C, 119, 21547 (2015).
Materials studio, Accerlys Inc., San Diego, U. S. A.
R. T. Downs and D. C. Palmer, Am. Mineral., 79, 9 (1994).
P. Ugliengo, M. Sodupe, F. Musso, I. J. Bush, R. Orlando and R. Dovesi, Adv. Mater., 20, 4579 (2008).
S. Loganathan, M. Tikmani and A. K. Ghoshal, Langmuir, 29, 3491 (2013).
F. Tielens, C. Gervais, J. F. Lambert, F. Mauri and D. Costa, Chem. Mater., 20, 3336 (2008).
S. L. Mayo, B. D. Olafson and W. A. Goddard, J. Phys. Chem., 94, 8897 (1990).
B. A. Wells and A. L. Chaffee, J. Chem. Theory Comput., 11, 3684 (2015).
A. K. Rappé and W. A. Goddard III, J. Phys. Chem., 95, 3358 (1991).
M. L. Connolly, J. Appl. Crystallogr., 16, 548 (1983).
D. Dubbeldam, A. Torres-Knoop and K. S. Walton, Mol. Simul., 39, 1253 (2013).
M. MG, Monte Carlo for complex chemical systems (MCCCS) towhee, version 6. 2. 12. (2010).
J. J. Potoff and J. I. Siepmann, AIChE J., 47, 1676 (2013).
H. J. C. Berendsen, J. R. Grigera and T. P. Straatsma, J. Phys. Chem., 91, 6269 (1987).
L. Zhang and J. I. Siepmann, Theor. Chem. Acc., 115, 391 (2006).
D. Frenkel and B. Smit, Understanding Molecular Simulation From Algorithms to Applications, Academic press, San Diego (1996).
K. A. Northcott, K. Miyakawa, S. Oshima, Y. Komatsu, J. M. Perera and G. W. Stevens, Chem. Eng. J., 157, 25 (2010).
S. Oshima, J. M. Perera, K. A. Northcott, H. Kokusen, G. W. Stevens and Y. Komatsu, Sep. Sci. Technol., 41, 1635 (2006).
Y. N. Xu and W. Y. Ching, Phys. Rev. B: Condens. Matter, 44, 11048 (1991).
T. J. H. Vlugt, E. Garcia-Perez, D. Dubbeldam, S. Ban and S. Calero, J. Chem. Theory Comput., 4, 1107 (2008).
A. Poursaeidesfahani, A. Torres-Knoop, M. Rigutto, N. Nair, D. Dubbeldam and T. J. H. Vlugt, J. Phys. Chem. C, 120, 1727 (2016).
S. Zhou, C. Guo, Z. Wu, M. Wang, Z. Wang, S. Wei, S. Li and X. Lu, Appl. Surf. Sci., 410, 259 (2017).
B. Yuan, X. Wu, Y. Chen, J. Huang, H. Luo and S. Deng, Environ. Sci. Technol., 47, 5474 (2013).
Q. Yang, C. Xue, C. Zhong and J.-F. Chen, AIChE J., 53, 2832 (2007).
H. Wang, Y. Duan, Y. Li, Y. Xue and M. Liu, Chem. Eng. J., 300, 230 (2016).
E. Di Biase and L. Sarkisov, Carbon, 94, 27 (2015).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kumar, K., Kumar, A. Adsorptive separation of carbon dioxide from flue gas using mesoporous MCM-41: A molecular simulation study. Korean J. Chem. Eng. 35, 535–547 (2018). https://doi.org/10.1007/s11814-017-0283-y
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11814-017-0283-y