Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite

doi:10.1016/j.cjche.2021.05.034

Abstract

Abstract: Removing impurities such as carbon dioxide and nitrogen from natural gas is a technical challenge and one of the major concerns in natural gas treatment process. In this study, adsorption of CH₄, N₂, and CO₂ on the Faujasite (FAU) zeolite has been studied using molecular dynamics simulation at temperatures of 293, 308, and 323 K and pressures up to 1 MPa. COMPASS force field was used to model the interactions between zeolite and guest molecules. Ewald and atom-based summation methods were used for the calculation of electrostatic and van der Waals forces, respectively. Simulated results were modeled using Langmuir, Freundlich, Toth, and Sips adsorption isotherms. Sips isotherm for CO₂, and Toth isotherm for CH₄ and N₂ pure compounds showed the best performance. Heat of adsorption for CH₄, CO₂, and N₂ were calculated to be -15.48, -24.1, and -13.31 kJ·mol^-1, respectively. A comparative study showed that the simulation model was successful in predicting the overall trend of the adsorption with acceptable accuracy.

Key words: Adsorption, Molecular simulation, Isotherms, Zeolite

摘要： Removing impurities such as carbon dioxide and nitrogen from natural gas is a technical challenge and one of the major concerns in natural gas treatment process. In this study, adsorption of CH₄, N₂, and CO₂ on the Faujasite (FAU) zeolite has been studied using molecular dynamics simulation at temperatures of 293, 308, and 323 K and pressures up to 1 MPa. COMPASS force field was used to model the interactions between zeolite and guest molecules. Ewald and atom-based summation methods were used for the calculation of electrostatic and van der Waals forces, respectively. Simulated results were modeled using Langmuir, Freundlich, Toth, and Sips adsorption isotherms. Sips isotherm for CO₂, and Toth isotherm for CH₄ and N₂ pure compounds showed the best performance. Heat of adsorption for CH₄, CO₂, and N₂ were calculated to be -15.48, -24.1, and -13.31 kJ·mol^-1, respectively. A comparative study showed that the simulation model was successful in predicting the overall trend of the adsorption with acceptable accuracy.

关键词: Adsorption, Molecular simulation, Isotherms, Zeolite

Hojatollah Moradi, Hedayat Azizpour, Hossein Bahmanyar, Mohammad Emamian. Molecular dynamic simulation of carbon dioxide, methane, and nitrogen adsorption on Faujasite zeolite[J]. Chinese Journal of Chemical Engineering, 2022, 43(3): 70-76.

References

[1] S. Cavenati, C.A. Grande, A.E. Rodrigues, Adsorption equilibrium of methane, carbon dioxide, and nitrogen on zeolite 13X at high pressures, J. Chem. Eng. Data 49 (4) (2004) 1095-1101
[2] M.C. Campo, A.M. Ribeiro, A.F.P. Ferreira, J.C. Santos, C. Lutz, J.M. Loureiro, A.E. Rodrigues, Carbon dioxide removal for methane upgrade by a VSA process using an improved 13X zeolite, Fuel Process. Technol. 143 (2016) 185-194
[3] S. Oddy, J. Poupore, F.H. Tezel, Separation of CO₂and CH₄on CaX zeolite for use in Landfill gas separation, Can. J. Chem. Eng. 91 (6) (2013) 1031-1039
[4] A. Kapoor, R.T. Yang, Kinetic separation of methane-carbon dioxide mixture by adsorption on molecular sieve carbon, Chem. Eng. Sci. 44 (8) (1989) 1723-1733
[5] S. Cavenati, C.A. Grande, A.E. Rodrigues, Layered pressure swing adsorption for methane recovery from CH₄/CO₂/N₂ streams, Adsorption 11 (1) (2005) 549-554
[6] F. Gholipour, M. Mofarahi, Adsorption equilibrium of methane and carbon dioxide on zeolite 13X:Experimental and thermodynamic modeling, J. Supercrit. Fluids 111 (2016) 47-54
[7] Yu, C.H., Huang, C.H. and Tan, C.S., 2012. A review of CO₂ capture by absorption and adsorption.Aerosol Air Qual. Res,12(5), pp.745-769
[8] Y.S. Bae, R.Q. Snurr, Development and evaluation of porous materials for carbon dioxide separation and capture, Angew Chem Int Ed Engl 50 (49) (2011) 11586-11596
[9] M.B. Kim, Y.S. Bae, D.K. Choi, C.H. Lee, Kinetic separation of landfill gas by a two-bed pressure swing adsorption process packed with carbon molecular sieve:Nonisothermal operation, Ind. Eng. Chem. Res. 45 (14) (2006) 5050-5058
[10] H.H. Lee, H.J. Kim, Y. Shi, D. Keffer, C.H. Lee, Competitive adsorption of CO₂/CH₄ mixture on dry and wet coal from subcritical to supercritical conditions, Chem. Eng. J. 230 (2013) 93-101
[11] T. Montanari, E. Finocchio, I. Bozzano, G. Garuti, A. Giordano, C. Pistarino, G. Busca, Purification of landfill biogases from siloxanes by adsorption:A study of silica and 13X zeolite adsorbents on hexamethylcyclotrisiloxane separation, Chem. Eng. J. 165 (3) (2010) 859-863
[12] R.A. van Santen, G.J. Kramer, Reactivity theory of zeolitic broensted acidic sites, Chem. Rev. 95 (3) (1995) 637-660
[13] A. Zecchina, C.O. Areán, Diatomic molecular probes for mid-IR studies of zeolites, Chem. Soc. Rev. 25 (3) (1996) 187-197
[14] A. Arefi Pour, S. Sharifnia, R. NeishaboriSalehi, M. Ghodrati, Performance evaluation of clinoptilolite and 13X zeolites in CO₂ separation from CO₂/CH₄ mixture, J. Nat. Gas Sci. Eng. 26 (2015) 1246-1253
[15] J.C. Liu, S. Keskin, D.S. Sholl, J.K. Johnson, Molecular simulations and theoretical predictions for adsorption and diffusion of CH₄/H₂ and CO₂/CH₄ mixtures in ZIFs, J. Phys. Chem. C 115 (25) (2011) 12560-12566
[16] L.J. Dunne, A. Furgani, S. Jalili, G. Manos, Monte-Carlo simulations of methane/carbon dioxide and ethane/carbon dioxide mixture adsorption in zeolites and comparison with matrix treatment of statistical mechanical lattice model, Chem. Phys. 359 (1-3) (2009) 27-30
[17] J.F. Zhang, N. Burke, S.C. Zhang, K.Y. Liu, M. Pervukhina, Thermodynamic analysis of molecular simulations of CO₂ and CH₄ adsorption in FAU zeolites, Chem. Eng. Sci. 113 (2014) 54-61
[18] E. Garcia-Perez, J.B. Parra, C.O. Ania, A. Garcia-Sanchez, J.M. van Baten, R. Krishna, D. Dubbeldam, S. Calero, A computational study of CO₂, N₂, and CH₄ adsorption in zeolites, Adsorption 13 (5) (2007) 469-476
[19] S.E. Jee, D.S. Sholl, Carbon dioxide and methane transport in DDR zeolite:Insights from molecular simulations into carbon dioxide separations in small pore zeolites, J Am Chem Soc 131 (22) (2009) 7896-7904
[20] J.F. Zhang, N. Burke, Y.X. Yang, Molecular simulation of propane adsorption in FAU zeolites, J. Phys. Chem. C 116 (17) (2012) 9666-9674
[21] E. García-Pérez, D. Dubbeldam, T.L. Maesen, S. Calero, Influence of cation Na/Ca ratio on adsorption in LTA 5A:A systematic molecular simulation study of alkane chain length, J Phys Chem B 110 (47) (2006) 23968-23976
[22] D. Dubbeldam, B. Smit, Computer simulation of incommensurate diffusion in zeolites:Understanding window effects, J. Phys. Chem. B 107 (44) (2003) 12138-12152
[23] M.D. Macedonia, D.D. Moore, E.J. Maginn, M.M. Olken, Adsorption studies of methane, ethane, and argon in the zeolite mordenite:Molecular simulations and experiments, Langmuir 16 (8) (2000) 3823-3834
[24] M. Göktuğ Ahunbay, O. Karvan, A. Erdem-Şenatalar, MTBE adsorption and diffusion in silicalite-1, Microporous Mesoporous Mater. 115 (1-2) (2008) 93-97
[25] M.J. Purdue, Z.W. Qiao, Molecular simulation study of wet flue gas adsorption on zeolite 13X, Microporous Mesoporous Mater. 261 (2018) 181-197
[26] A.I. Skoulidas, D.S. Sholl, J.K. Johnson, Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes, J Chem Phys 124 (5) (2006) 054708
[27] L. Jafari, H. Moradi, Y. Tavan, A theoretical and industrial study of component co-adsorption on 3A zeolite:An industrial case, Chem. Pap. 74 (2) (2020) 651-661
[28] F. Manon Higgins, N.H. de Leeuw, S.C. Parker, Modelling the effect of water on cation exchange in zeolite A, J. Mater. Chem. 12 (1) (2002) 124-131
[29] M. Khalkhali, A. Ghorbani, B. Bayati, Study of adsorption and diffusion of methyl mercaptan and methane on FAU zeolite using molecular simulation, Polyhedron 171 (2019) 403-410
[30] P. Dauber-Osguthorpe, V.A. Roberts, D.J. Osguthorpe, J. Wolff, M. Genest, A.T. Hagler, Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system, Proteins 4 (1) (1988) 31-47
[31] A.E.O. Lima, U.F.D.C. Brasil, V.A.M. Gomes, S.M.P. Lucena, Theoretical study of CO₂:N₂ adsorption in faujasite impregnated with monoethanolamine, Braz. J. Chem. Eng. 32 (3) (2015) 663-669
[32] Allen, M.P. and Tildesley, D.J., 1989. Computer simulation of liquids. 1987.New York:Oxford,385
[33] M. Rahmati, H. Modarress, Selectivity of new siliceous zeolites for separation of methane and carbon dioxide by Monte Carlo simulation, Microporous Mesoporous Mater. 176 (2013) 168-177
[34] S. Agnihotri, P. Kim, Y.J. Zheng, J.P. Mota, L.C. Yang, Regioselective competitive adsorption of water and organic vapor mixtures on pristine single-walled carbon nanotube bundles, Langmuir 24 (11) (2008) 5746-5754
[35] M.M. Biswas, T. Cagin, Simulation studies on hydrogen sorption and its thermodynamics in covalently linked carbon nanotube scaffold, J Phys Chem B 114 (43) (2010) 13752-13763
[36] Y. Park, Y. Ju, D. Park, C.H. Lee, Adsorption equilibria and kinetics of six pure gases on pelletized zeolite 13X up to 1.0 MPa:CO₂, CO, N₂, CH₄, Ar and H₂, Chem. Eng. J. 292 (2016) 348-365
[37] A. Nilchi, R. Saberi, H. Azizpour, M. Moradi, R. Zarghami, M. Naushad, Adsorption of caesium from aqueous solution using cerium molybdate-pan composite, Chem. Ecol. 28 (2) (2012) 169-185
[38] G. Maurin, P.L. Llewellyn, R.G. Bell, Adsorption mechanism of carbon dioxide in faujasites:Grand canonical Monte Carlo simulations and microcalorimetry measurements, J Phys Chem B 109 (33) (2005) 16084-16091
[39] C.Y. Wang, L. Boithias, Z.G. Ning, Y.P. Han, S. Sauvage, J.M. Sánchez-Pérez, K. Kuramochi, R. Hatano, Comparison of Langmuir and Freundlich adsorption equations within the SWAT-K model for assessing potassium environmental losses at basin scale, Agric. Water Manag. 180 (2017) 205-211
[40] K.Y. Foo, B.H. Hameed, Insights into the modeling of adsorption isotherm systems, Chem. Eng. J. 156 (1) (2010) 2-10
[41] Toth, J., 1971. State equation of the solid-gas interface layers.Acta chim. hung.,69, pp.311-328
[42] X.Y. Hu, E. Mangano, D. Friedrich, H. Ahn, S. Brandani, Diffusion mechanism of CO₂ in 13X zeolite beads, Adsorption 20 (1) (2014) 121-135
[43] H. Ahn, J.H. Moon, S.H. Hyun, C.H. Lee, Diffusion mechanism of carbon dioxide in zeolite 4A and CaX pellets, Adsorption 10 (2) (2004) 111-128
[44] J.A.C. Silva, K. Schumann, A.E. Rodrigues, Sorption and kinetics of CO₂ and CH₄ in binderless beads of 13X zeolite, Microporous Mesoporous Mater. 158 (2012) 219-228