Molecular dynamics simulation of methanol/ethanol mixture separation using lamellar graphene oxide membrane
Document Type : Original Article
Author
Faculty of Basic Sciences, Farhangian University, Tehran, Iran
Abstract
Various solvents are used in different industrial processes such as the pharmaceutical industry, and these solvents enter the environment as industrial effluents. Two major goals can be achieved, if it is possible to separate the mixture of solvents used in industrial processes. Firstly, the entry of these organic solvents into the environment is prevented, and secondly, these solvents can be reused and prevented from being discarded. Based on this, in this research, two organic solvents including methanol and ethanol have been considered and the separation of their mixture has been investigated. Two-dimensional graphene oxide nanostructured membrane has been used to separate this mixture and the molecular dynamics simulation method has been used. The results showed that by forming a lamellar structure of graphene oxide membrane (with proper distance between the layers), a membrane with good selectivity relative to methanol molecules was obtained. This type of lamellar membrane can also be used to separate other mixed solvents.
Keywords
[1]K.P. Lee, T.C. Arnot, D. Mattia, J. Membr. Sci., 370, 1-22, (2011).
[2]Z. Wang, C. Ma, C. Xu, S.A. Sinquefield, M.L. Shofner, S. Nair, Nature Sustainability, 4, 402-408, (2021).
[3]D. Chen, H. Feng, J. Li, Chem. Rev., 112, 6027-6053, (2012).
[4]S. Pakdel, S. Majidi, J. Azamat, H. Erfan-Niya, in: R. Das (Ed.), Two-Dimensional (2D) Nanomaterials in Separation Science, Springer International Publishing, Cham, 2021, p. 113-144.
[5]Y. Zhu, S. Murali, W. Cai, X. Li, J.W. Suk, J.R. Potts, R.S. Ruoff, Adv. Mater., 22, 3906-3924, (2010).
[6]F. Jia, X. Xiao, A. Nashalian, S. Shen, L. Yang, Z. Han, H. Qu, T. Wang, Z. Ye, Z. Zhu, L. Huang, Y. Wang, J. Tang, J. Chen, Nano Res., 15, 6636-6654, (2022).
[7]M. Heiranian, A.B. Farimani, N.R. Aluru, Nat. Commun., 6, 8616, (2015).
[8]D. Cohen-Tanugi, J.C. Grossman, J. Chem. Phys., 141, 074704, (2014).
[9]S. Pandey, Heat Transfer, 51, 3334-3352, (2022).
[10]Z. Tian, Y. Wang, X. Zhen, Z. Liu, Fuel, 320, 123902, (2022).
[11]D.M. Fadzillah, S.K. Kamarudin, A.M. Zainoodin, International Journal of Energy Research, 46, 15683-15695, (2022).
[12]Y. Wei, Q. Liu, Q. Lian, Y. Wang, Y. Zhu, P. Zhang, B. Wang, Desalination, 532, 115687, (2022).
[13]J. Azamat, J. Phys. Chem. C, 120, 23883-23891, (2016).
[14]Y. Peng, Y. Li, Y. Ban, W. Yang, J Angewandte Chemie, 129, 9889-9893, (2017).
[15]P. Bernardo, E. Drioli, G. Golemme, J Industrial engineering chemistry research, 48, 4638-4663, (2009).
[16]P. Pandey, R. Chauhan, J Progress in Polymer Science, 26, 853-893, (2001).
[17]B. Freeman, Y. Yampolskii, I. Pinnau, Materials science of membranes for gas and vapor separation, John Wiley & Sons, 2006.
[18]A. Hatami, I. Salahshoori, N. Rashidi, D. Nasirian, Chin. J. Chem. Eng., 28, 2267-2284, (2020).
[19]L. Sandström, J. Lindmark, J. Hedlund, J. Membr. Sci., 360, 265-275, (2010).
[20]A.Y. Pulyalinа, G.A. Polotskaya, К.Y. Veremeychik, M.Y. Goikhman, I.V. Podeshvo, A.M. Toikka, Fuel Process. Technol., 139, 178-185, (2015).
[21]Y. Tang, D. Dubbeldam, X. Guo, G. Rothenberg, S. Tanase, ACS Appl. Mater. Interfaces, 11, 21126-21136, (2019).
[22]J. Azamat, F. Ghasemi, J. Jahanbin Sardroodi, D. Jahanshahi, J. Mol. Liq., 331, 115774, (2021).
[23]J.C. Phillips, R. Braun, W. Wang, K. Schulten, J Journal of computational chemistry, 26, 1781-1802, (2005).
[24]W. Humphrey, Dalke, A. and Schulten, K., J. Molec. Graphics, 14, pp. 33-38., (1996).
[25]G. Wu, D.H. Robertson, C.L. Brooks, M. Vieth, J. Comput. Chem., 24, 1549-1562, (2003).
[26]T. Darden, D. York, L. Pedersen, J. Chem. Phys., 98, 10089-10092, (1993).
[27]J. Azamat, Comput. Mater. Sci, 187, 110118, (2021).
[28]A. Hasanzadeh, S. Pakdel, J. Azamat, H. Erfan-Niya, A. Khataee, Chem. Phys., 540, 110985, (2021).
[29]A. Hasanzadeh, S. Pakdel, J. Azamat, H. Erfan-Niya, A. Khataee, Materials Today Communications, 28, 102651, (2021).
[30]N. Karimzadeh, J. Azamat, H. Erfan-Niya, J. Mol. Graphics Modell., 110, 108059, (2022).
[31]J. Azamat, A. Khataee, S.W. Joo, B. Yin, J. Mol. Graphics Modell., 57, 70-75, (2015).
[32]J. Azamat, J.J. Sardroodi, K. Mansouri, L. Poursoltani, Fluid Phase Equilib., 425, 230-236, (2016).
[33]G.M. Torrie, J.P. Valleau, J. Comput. Phys., 23, 187-199, (1977).
[34]T. La Rocca, E. Carretier, D. Dhaler, E. Louradour, T. Truong, P. Moulin, Membranes, 9, 76, (2019).