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Katsnelson MI (2008) Macroscopic graphene membranes and their extraordinary stiffness.
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101. Girit ÇÖ, Meyer JC, Erni R, Rossell MD, Kisielowski C, Yang L, Park C-H, Crommie M,
Cohen ML, Louie SG (2009) Graphene at the edge: stability and dynamics. Science 323:1705–
1708. https://doi.org/10.1126/science.1166999
102. Suk ME, Aluru N (2010) Water transport through ultrathin graphene. J Phys Chem Lett
1:1590–1594. https://doi.org/10.1021/jz100240r
103. Cohen-Tanugi D, Grossman JC (2014) Water permeability of nanoporous graphene at realistic
pressures for reverse osmosis desalination. J Chem Phys 141: https://doi.org/10.1063/1.489
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104. Konatham D, Yu J, Ho TA, Striolo A (2013) Simulation insights for graphene-based water
desalination membranes. Langmuir 29:11884–11897. https://doi.org/10.1021/la4018695
105. Wang Y, He Z, Gupta KM, Shi Q, Lu R (2017) Molecular dynamics study on water desalination
through functionalized nanoporous graphene. Carbon 116:120–127. https://doi.org/10.1016/
j.carbon.2017.01.099
106. Ebrahimi S (2016) Influence of curvature on water desalination through the graphene
membrane with Si-passivated nanopore. Comput Mater Sci 124:160–165. https://doi.org/10.
1016/j.commatsci.2016.07.036
107. Chogani A, Moosavi A, Sarvestani AB, Shariat M (2020) The effect of chemical functional
groups and salt concentration on performance of single-layer graphene membrane in water
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10.1016/j.molliq.2020.112478
108. Chen Q, Yang X (2015) Pyridinic nitrogen doped nanoporous graphene as desalination
membrane: molecular simulation study. J Membr Sci 496:108–117. https://doi.org/10.1016/
j.memsci.2015.08.052
109. Sint K, Wang B, Král P (2008) Selective ion passage through functionalized graphene
nanopores. J Am Chem Soc 130:16448–16449. https://doi.org/10.1021/ja903655u
110. Gai J-G, Gong X-L, Wang W-W, Zhang X, Kang W-L (2014) An ultrafast water transport
forward osmosis membrane: porous graphene. J Mater Chem A 2:4023–4028. https://doi.org/
10.1039/C3TA14256F
111. Xu M, Tabarraei A, Paci JT, Oswald J, Belytschko T (2012) A coupled quantum/continuum
mechanics study of graphene fracture. Int J Fract 173:163–173. https://doi.org/10.1007/s10
704-011-9675-x
112. Cheng A, Steele W (1990) Computer simulation of ammonia on graphite. I. Low temperature
structure of monolayer and bilayer films. J Chem Phys 92:3858–3866. https://doi.org/10.1063/
1.458562
113. Rajan AG, Silmore KS, Swett J, Robertson AW, Warner JH, Blankschtein D, Strano MS (2019)
Addressing the isomer cataloguing problem for nanopores in two-dimensional materials. Nat
Mater 18:129–135. https://doi.org/10.1038/s41563-018-0258-3
114. Joung IS, Cheatham TE III (2008) Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations. J Phys Chem B 112:9020–9041.
https://doi.org/10.1021/jp8001614
115. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS
all-atom force field on conformational energetics and properties of organic liquids. J Am
Chem Soc 118:11225–11236. https://doi.org/10.1021/ja9621760
116. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of
simple potential functions for simulating liquid water. J Chem Phys 79:926–935. https://doi.
org/10.1063/1.445869
117. Yu H, Van Gunsteren WF (2005) Accounting for polarization in molecular simulation. Comput
Phys Commun 172:69–85. https://doi.org/10.1016/j.cpc.2005.01.022
118. Berendsen H, Grigera J, Straatsma T (1987) The missing term in effective pair potentials. J
Phys Chem 91:6269–6271. https://doi.org/10.1021/j100308a038
A. S. Kazemi and M. A. Abdol
100. Booth TJ, Blake P, Nair RR, Jiang D, Hill EW, Bangert U, Bleloch A, Gass M, Novoselov KS,
Katsnelson MI (2008) Macroscopic graphene membranes and their extraordinary stiffness.
Nano Lett 8:2442–2446. https://doi.org/10.1021/nl801412y
101. Girit ÇÖ, Meyer JC, Erni R, Rossell MD, Kisielowski C, Yang L, Park C-H, Crommie M,
Cohen ML, Louie SG (2009) Graphene at the edge: stability and dynamics. Science 323:1705–
1708. https://doi.org/10.1126/science.1166999
102. Suk ME, Aluru N (2010) Water transport through ultrathin graphene. J Phys Chem Lett
1:1590–1594. https://doi.org/10.1021/jz100240r
103. Cohen-Tanugi D, Grossman JC (2014) Water permeability of nanoporous graphene at realistic
pressures for reverse osmosis desalination. J Chem Phys 141: https://doi.org/10.1063/1.489
2638
104. Konatham D, Yu J, Ho TA, Striolo A (2013) Simulation insights for graphene-based water
desalination membranes. Langmuir 29:11884–11897. https://doi.org/10.1021/la4018695
105. Wang Y, He Z, Gupta KM, Shi Q, Lu R (2017) Molecular dynamics study on water desalination
through functionalized nanoporous graphene. Carbon 116:120–127. https://doi.org/10.1016/
j.carbon.2017.01.099
106. Ebrahimi S (2016) Influence of curvature on water desalination through the graphene
membrane with Si-passivated nanopore. Comput Mater Sci 124:160–165. https://doi.org/10.
1016/j.commatsci.2016.07.036
107. Chogani A, Moosavi A, Sarvestani AB, Shariat M (2020) The effect of chemical functional
groups and salt concentration on performance of single-layer graphene membrane in water
desalination process: A molecular dynamics simulation study. J Mol Liq 301: https://doi.org/
10.1016/j.molliq.2020.112478
108. Chen Q, Yang X (2015) Pyridinic nitrogen doped nanoporous graphene as desalination
membrane: molecular simulation study. J Membr Sci 496:108–117. https://doi.org/10.1016/
j.memsci.2015.08.052
109. Sint K, Wang B, Král P (2008) Selective ion passage through functionalized graphene
nanopores. J Am Chem Soc 130:16448–16449. https://doi.org/10.1021/ja903655u
110. Gai J-G, Gong X-L, Wang W-W, Zhang X, Kang W-L (2014) An ultrafast water transport
forward osmosis membrane: porous graphene. J Mater Chem A 2:4023–4028. https://doi.org/
10.1039/C3TA14256F
111. Xu M, Tabarraei A, Paci JT, Oswald J, Belytschko T (2012) A coupled quantum/continuum
mechanics study of graphene fracture. Int J Fract 173:163–173. https://doi.org/10.1007/s10
704-011-9675-x
112. Cheng A, Steele W (1990) Computer simulation of ammonia on graphite. I. Low temperature
structure of monolayer and bilayer films. J Chem Phys 92:3858–3866. https://doi.org/10.1063/
1.458562
113. Rajan AG, Silmore KS, Swett J, Robertson AW, Warner JH, Blankschtein D, Strano MS (2019)
Addressing the isomer cataloguing problem for nanopores in two-dimensional materials. Nat
Mater 18:129–135. https://doi.org/10.1038/s41563-018-0258-3
114. Joung IS, Cheatham TE III (2008) Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations. J Phys Chem B 112:9020–9041.
https://doi.org/10.1021/jp8001614
115. Jorgensen WL, Maxwell DS, Tirado-Rives J (1996) Development and testing of the OPLS
all-atom force field on conformational energetics and properties of organic liquids. J Am
Chem Soc 118:11225–11236. https://doi.org/10.1021/ja9621760
116. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of
simple potential functions for simulating liquid water. J Chem Phys 79:926–935. https://doi.
org/10.1063/1.445869
117. Yu H, Van Gunsteren WF (2005) Accounting for polarization in molecular simulation. Comput
Phys Commun 172:69–85. https://doi.org/10.1016/j.cpc.2005.01.022
118. Berendsen H, Grigera J, Straatsma T (1987) The missing term in effective pair potentials. J
Phys Chem 91:6269–6271. https://doi.org/10.1021/j100308a038